Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6516. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc 3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,recorrect=never,calcfc) ram1 geom=connectivity gen chk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=40,140=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=50,44=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30662 -0.69834 -0.66352 H -2.91503 -1.25462 -1.39103 C -2.30662 0.69842 -0.6635 H -2.91503 1.25473 -1.39097 C -1.37063 -1.35548 0.13423 H -1.21178 -2.4413 0.03076 C -1.37061 1.35553 0.13425 H -1.21179 2.44136 0.0308 C 0.29211 0.70508 -1.09982 H -0.06607 1.34703 -1.90812 C 0.29206 -0.70504 -1.09985 H -0.06617 -1.34691 -1.90818 C -0.96589 -0.76102 1.43893 H -1.69295 -1.13052 2.21553 H 0.04484 -1.14598 1.74493 C -0.96581 0.76106 1.43891 H -1.69271 1.13067 2.2156 H 0.04501 1.1459 1.74478 C 1.42504 -1.13985 -0.23845 C 1.42512 1.13979 -0.23843 O 1.88584 -2.21883 0.09797 O 1.88602 2.21873 0.09797 O 2.07723 -0.00006 0.27399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306623 -0.698340 -0.663521 2 1 0 -2.915028 -1.254620 -1.391029 3 6 0 -2.306615 0.698421 -0.663497 4 1 0 -2.915030 1.254732 -1.390974 5 6 0 -1.370627 -1.355475 0.134234 6 1 0 -1.211783 -2.441298 0.030757 7 6 0 -1.370606 1.355527 0.134248 8 1 0 -1.211785 2.441356 0.030803 9 6 0 0.292108 0.705075 -1.099824 10 1 0 -0.066069 1.347028 -1.908116 11 6 0 0.292062 -0.705037 -1.099849 12 1 0 -0.066169 -1.346913 -1.908175 13 6 0 -0.965894 -0.761021 1.438929 14 1 0 -1.692954 -1.130523 2.215526 15 1 0 0.044841 -1.145980 1.744933 16 6 0 -0.965811 0.761058 1.438908 17 1 0 -1.692712 1.130668 2.215600 18 1 0 0.045010 1.145900 1.744781 19 6 0 1.425042 -1.139848 -0.238446 20 6 0 1.425123 1.139792 -0.238433 21 8 0 1.885835 -2.218829 0.097966 22 8 0 1.886024 2.218730 0.097970 23 8 0 2.077232 -0.000059 0.273989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396761 2.171138 0.000000 4 H 2.171137 2.509352 1.099488 0.000000 5 C 1.394392 2.172964 2.393938 3.394793 0.000000 6 H 2.172234 2.516093 3.396834 4.310801 1.102248 7 C 2.393937 3.394787 1.394381 2.172949 2.711002 8 H 3.396829 4.310787 2.172217 2.516062 3.801559 9 C 2.985521 3.769738 2.635107 3.266898 2.921207 10 H 3.279120 3.892624 2.643826 2.896987 3.629957 11 C 2.635069 3.266842 2.985502 3.769733 2.170384 12 H 2.643756 2.896887 3.279057 3.892565 2.423452 13 C 2.494349 3.471516 2.889238 3.983810 1.489770 14 H 2.975279 3.810001 3.465601 4.493301 2.118083 15 H 3.395647 4.313570 3.838189 4.935399 2.154481 16 C 2.889261 3.983836 2.494351 3.471513 2.519080 17 H 3.465760 4.493487 2.975385 3.810096 3.258332 18 H 3.838140 4.935345 3.395612 4.313542 3.294657 19 C 3.781659 4.491974 4.181527 5.089063 2.828631 20 C 4.181550 5.089066 3.781713 4.492047 3.765827 21 O 4.524207 5.118114 5.163992 6.109900 3.369160 22 O 5.164054 6.109941 4.524311 5.118239 4.835497 23 O 4.537037 5.410071 4.537055 5.410109 3.707346 6 7 8 9 10 6 H 0.000000 7 C 3.801554 0.000000 8 H 4.882654 1.102248 0.000000 9 C 3.666001 2.170401 2.560212 0.000000 10 H 4.407188 2.423456 2.503922 1.092580 0.000000 11 C 2.560161 2.921196 3.666022 1.410112 2.234396 12 H 2.503910 3.629908 4.407159 2.234379 2.693941 13 C 2.206069 2.519079 3.506922 3.190184 4.056632 14 H 2.592850 3.258231 4.214601 4.278018 5.078330 15 H 2.489046 3.294743 4.169692 3.402968 4.424043 16 C 3.506918 1.489762 2.206052 2.833841 3.515034 17 H 4.214709 2.118098 2.592785 3.887503 4.438222 18 H 4.169580 2.154467 2.489068 2.889145 3.660116 19 C 2.952810 3.765826 4.455376 2.330076 3.346007 20 C 4.455327 2.828698 2.952938 1.488186 2.248209 21 O 3.106324 4.835467 5.596167 3.538910 4.533170 22 O 5.596140 3.369284 3.106524 2.503284 2.931708 23 O 4.103222 3.707388 4.103325 2.360348 3.342150 11 12 13 14 15 11 C 0.000000 12 H 1.092577 0.000000 13 C 2.833899 3.515093 0.000000 14 H 3.887549 4.438261 1.126166 0.000000 15 H 2.889348 3.660314 1.124018 1.800452 0.000000 16 C 3.190136 4.056583 1.522079 2.170242 2.179877 17 H 4.278007 5.078343 2.170246 2.261191 2.902369 18 H 3.402782 4.423863 2.179867 2.902451 2.291880 19 C 1.488193 2.248240 2.945110 3.967867 2.416358 20 C 2.330077 3.345996 3.484766 4.571504 3.326210 21 O 2.503286 2.931750 3.472138 4.298395 2.693096 22 O 3.538912 4.533154 4.337110 5.339534 4.174172 23 O 2.360351 3.342158 3.346157 4.388829 2.758156 16 17 18 19 20 16 C 0.000000 17 H 1.126165 0.000000 18 H 1.124020 1.800439 0.000000 19 C 3.484701 4.571430 3.326007 0.000000 20 C 2.945077 3.967777 2.416172 2.279640 0.000000 21 O 4.337019 5.339429 4.173971 1.220534 3.406722 22 O 3.472159 4.298324 2.693006 3.406718 1.220534 23 O 3.346109 4.388721 2.757966 1.409631 1.409639 21 22 23 21 O 0.000000 22 O 4.437559 0.000000 23 O 2.233956 2.233958 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200758 0.8808631 0.6754188 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5602681164 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198503337E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-08 NDo= 72 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148971 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080717 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861885 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 4.080711 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205195 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892501 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892507 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263257 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264539 Mulliken charges: 1 1 C -0.148963 2 H 0.140078 3 C -0.148971 4 H 0.140076 5 C -0.080717 6 H 0.138115 7 C -0.080711 8 H 0.138112 9 C -0.205195 10 H 0.170622 11 C -0.205180 12 H 0.170622 13 C -0.151513 14 H 0.102899 15 H 0.107499 16 C -0.151514 17 H 0.102901 18 H 0.107493 19 C 0.322702 20 C 0.322702 21 O -0.263260 22 O -0.263257 23 O -0.264539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008886 3 C -0.008895 5 C 0.057398 7 C 0.057401 9 C -0.034573 11 C -0.034558 13 C 0.058885 16 C 0.058880 19 C 0.322702 20 C 0.322702 21 O -0.263260 22 O -0.263257 23 O -0.264539 APT charges: 1 1 C -0.148963 2 H 0.140078 3 C -0.148971 4 H 0.140076 5 C -0.080717 6 H 0.138115 7 C -0.080711 8 H 0.138112 9 C -0.205195 10 H 0.170622 11 C -0.205180 12 H 0.170622 13 C -0.151513 14 H 0.102899 15 H 0.107499 16 C -0.151514 17 H 0.102901 18 H 0.107493 19 C 0.322702 20 C 0.322702 21 O -0.263260 22 O -0.263257 23 O -0.264539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008886 3 C -0.008895 5 C 0.057398 7 C 0.057401 9 C -0.034573 11 C -0.034558 13 C 0.058885 16 C 0.058880 19 C 0.322702 20 C 0.322702 21 O -0.263260 22 O -0.263257 23 O -0.264539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0002 Z= -1.7787 Tot= 5.5640 N-N= 4.705602681164D+02 E-N=-8.432720609242D+02 KE=-4.715046740358D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.614 0.002 117.866 8.107 0.000 51.676 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008962 -0.000001160 0.000007313 2 1 0.000000359 -0.000000113 0.000000858 3 6 0.000002239 -0.000002985 0.000000151 4 1 0.000000111 -0.000000460 0.000000201 5 6 -0.000007469 0.000009950 -0.000006101 6 1 -0.000000309 0.000000372 0.000000846 7 6 -0.000003598 -0.000003149 -0.000001408 8 1 0.000001545 0.000000420 -0.000000657 9 6 -0.000005390 0.000004140 0.000000097 10 1 -0.000000123 -0.000002691 -0.000000830 11 6 -0.000001419 -0.000000622 0.000005156 12 1 0.000001738 -0.000000464 -0.000000819 13 6 -0.000001455 -0.000003434 -0.000005539 14 1 0.000000727 0.000000045 0.000000632 15 1 -0.000000101 0.000000255 -0.000001414 16 6 0.000004435 0.000000383 0.000001012 17 1 -0.000001431 -0.000000550 -0.000000452 18 1 -0.000000501 0.000000740 0.000000817 19 6 -0.000002136 0.000002796 -0.000001909 20 6 0.000004446 -0.000004550 0.000001569 21 8 0.000000780 -0.000002690 0.000000439 22 8 -0.000000340 0.000001156 0.000000565 23 8 -0.000001068 0.000002611 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009950 RMS 0.000002967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368755 -0.703244 -0.653364 2 1 0 -2.970369 -1.251826 -1.392610 3 6 0 -2.368747 0.703329 -0.653340 4 1 0 -2.970373 1.251942 -1.392555 5 6 0 -1.452332 -1.359401 0.150177 6 1 0 -1.278593 -2.442283 0.041076 7 6 0 -1.452311 1.359457 0.150191 8 1 0 -1.278597 2.442346 0.041123 9 6 0 0.240244 0.698462 -1.104313 10 1 0 -0.145897 1.353175 -1.889264 11 6 0 0.240198 -0.698420 -1.104339 12 1 0 -0.145998 -1.353055 -1.889324 13 6 0 -1.030583 -0.760951 1.446432 14 1 0 -1.754394 -1.129149 2.227451 15 1 0 -0.019190 -1.146629 1.748446 16 6 0 -1.030500 0.760992 1.446411 17 1 0 -1.754151 1.129298 2.227523 18 1 0 -0.019021 1.146553 1.748292 19 6 0 1.361063 -1.139859 -0.230272 20 6 0 1.361144 1.139807 -0.230259 21 8 0 1.820593 -2.219037 0.105745 22 8 0 1.820782 2.218942 0.105750 23 8 0 2.012926 -0.000057 0.283064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099713 0.000000 3 C 1.406573 2.175109 0.000000 4 H 2.175109 2.503768 1.099713 0.000000 5 C 1.384215 2.167072 2.395895 3.391693 0.000000 6 H 2.166784 2.516893 3.400812 4.308679 1.102144 7 C 2.395894 3.391686 1.384204 2.167057 2.718859 8 H 3.400807 4.308664 2.166768 2.516863 3.807277 9 C 2.995832 3.767596 2.647685 3.270701 2.945057 10 H 3.270689 3.874318 2.625047 2.869605 3.636504 11 C 2.647648 3.270643 2.995813 3.767592 2.208023 12 H 2.624976 2.869503 3.270625 3.874259 2.422007 13 C 2.490618 3.473312 2.888571 3.984266 1.488722 14 H 2.976227 3.820797 3.469057 4.500293 2.111711 15 H 3.389061 4.311236 3.835536 4.932394 2.157228 16 C 2.888593 3.984291 2.490619 3.473308 2.520760 17 H 3.469216 4.500478 2.976332 3.820890 3.255778 18 H 3.835485 4.932337 3.389026 4.311207 3.299721 19 C 3.779045 4.486075 4.181843 5.082613 2.847478 20 C 4.181866 5.082616 3.779101 4.486151 3.782384 21 O 4.519348 5.112131 5.164010 6.102946 3.384226 22 O 5.164072 6.102986 4.519453 5.112257 4.849721 23 O 4.535471 5.404447 4.535490 5.404486 3.724714 6 7 8 9 10 6 H 0.000000 7 C 3.807271 0.000000 8 H 4.884629 1.102143 0.000000 9 C 3.671929 2.208040 2.580704 0.000000 10 H 4.406213 2.422010 2.489115 1.092659 0.000000 11 C 2.580652 2.945046 3.671952 1.396882 2.230296 12 H 2.489103 3.636455 4.406186 2.230279 2.706230 13 C 2.205315 2.520760 3.506781 3.201748 4.047106 14 H 2.594406 3.255676 4.214497 4.291782 5.069175 15 H 2.485946 3.299806 4.169148 3.407330 4.415655 16 C 3.506777 1.488715 2.205297 2.850420 3.501418 17 H 4.214605 2.111727 2.594339 3.906965 4.425443 18 H 4.169035 2.157215 2.485968 2.899200 3.645629 19 C 2.955964 3.782382 4.457987 2.323706 3.352373 20 C 4.457938 2.847546 2.956093 1.488346 2.251444 21 O 3.107889 4.849691 5.598003 3.531790 4.539587 22 O 5.597976 3.384350 3.108092 2.504838 2.932143 23 O 4.105743 3.724756 4.105849 2.356936 3.348249 11 12 13 14 15 11 C 0.000000 12 H 1.092656 0.000000 13 C 2.850479 3.501478 0.000000 14 H 3.907013 4.425484 1.126704 0.000000 15 H 2.899405 3.645828 1.123777 1.800191 0.000000 16 C 3.201699 4.047057 1.521943 2.169488 2.180135 17 H 4.291770 5.069188 2.169492 2.258447 2.901629 18 H 3.407143 4.415475 2.180125 2.901712 2.293181 19 C 1.488355 2.251475 2.945314 3.968197 2.412564 20 C 2.323707 3.352363 3.484901 4.571113 3.323911 21 O 2.504841 2.932185 3.471694 4.297676 2.689484 22 O 3.531793 4.539571 4.336758 5.337903 4.172651 23 O 2.356939 3.348258 3.345943 4.387276 2.755261 16 17 18 19 20 16 C 0.000000 17 H 1.126702 0.000000 18 H 1.123779 1.800177 0.000000 19 C 3.484834 4.571038 3.323707 0.000000 20 C 2.945281 3.968107 2.412378 2.279667 0.000000 21 O 4.336667 5.337798 4.172449 1.220123 3.406733 22 O 3.471714 4.297604 2.689394 3.406729 1.220123 23 O 3.345895 4.387167 2.755071 1.409819 1.409827 21 22 23 21 O 0.000000 22 O 4.437980 0.000000 23 O 2.234347 2.234350 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176097 0.8785419 0.6743543 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3350243332 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.122745 0.000004 0.014687 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.512102206154E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922098 -0.002066245 0.000809414 2 1 0.000436105 0.000154648 -0.000307115 3 6 0.000915126 0.002061929 0.000802238 4 1 0.000435768 -0.000155222 -0.000307760 5 6 -0.007837035 -0.002275035 0.004331326 6 1 -0.000189853 -0.000018860 0.000184678 7 6 -0.007833077 0.002281848 0.004336086 8 1 -0.000188065 0.000019703 0.000183205 9 6 0.006240131 -0.001927227 -0.006445062 10 1 -0.000467575 -0.000015223 0.000727213 11 6 0.006244124 0.001930767 -0.006440142 12 1 -0.000465721 0.000012082 0.000727192 13 6 -0.000028333 -0.000004621 -0.000047204 14 1 0.000192278 0.000076909 0.000207093 15 1 0.000029474 -0.000024790 -0.000224538 16 6 -0.000022387 0.000001608 -0.000040998 17 1 0.000190150 -0.000077397 0.000205946 18 1 0.000029055 0.000025795 -0.000222374 19 6 0.000754053 -0.000022126 0.000209511 20 6 0.000760880 0.000020343 0.000212990 21 8 -0.000274346 -0.000111694 0.000037039 22 8 -0.000275309 0.000110264 0.000037241 23 8 0.000432460 0.000002543 0.001024020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007837035 RMS 0.002270777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008459 at pt 60 Maximum DWI gradient std dev = 0.082852564 at pt 1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.26530 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366375 -0.707819 -0.651291 2 1 0 -2.960932 -1.249155 -1.401710 3 6 0 -2.366369 0.707903 -0.651271 4 1 0 -2.960938 1.249263 -1.401664 5 6 0 -1.468991 -1.363667 0.158752 6 1 0 -1.282996 -2.443934 0.045376 7 6 0 -1.468965 1.363728 0.158768 8 1 0 -1.282972 2.443997 0.045406 9 6 0 0.253400 0.692846 -1.116894 10 1 0 -0.160188 1.358746 -1.878282 11 6 0 0.253358 -0.692803 -1.116914 12 1 0 -0.160261 -1.358654 -1.878328 13 6 0 -1.030589 -0.760903 1.446391 14 1 0 -1.750001 -1.127667 2.232813 15 1 0 -0.018090 -1.147104 1.743282 16 6 0 -1.030506 0.760942 1.446377 17 1 0 -1.749797 1.127798 2.232866 18 1 0 -0.017940 1.147041 1.743172 19 6 0 1.362534 -1.139829 -0.230088 20 6 0 1.362621 1.139775 -0.230075 21 8 0 1.820242 -2.219302 0.105876 22 8 0 1.820431 2.219207 0.105881 23 8 0 2.013574 -0.000056 0.284683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099851 0.000000 3 C 1.415721 2.178701 0.000000 4 H 2.178700 2.498418 1.099852 0.000000 5 C 1.375356 2.161954 2.398505 3.389426 0.000000 6 H 2.161747 2.517345 3.404863 4.306869 1.102009 7 C 2.398509 3.389427 1.375356 2.161952 2.727396 8 H 3.404863 4.306863 2.161743 2.517335 3.813890 9 C 3.006970 3.766221 2.660869 3.274548 2.970379 10 H 3.262431 3.856480 2.606989 2.843124 3.643351 11 C 2.660833 3.274492 3.006954 3.766219 2.245856 12 H 2.606941 2.843046 3.262397 3.856453 2.421259 13 C 2.487450 3.475096 2.888232 3.984776 1.487795 14 H 2.978967 3.832867 3.473783 4.508391 2.106275 15 H 3.382513 4.308330 3.832669 4.928856 2.159340 16 C 2.888255 3.984801 2.487463 3.475107 2.522739 17 H 3.473905 4.508536 2.979047 3.832940 3.253952 18 H 3.832636 4.928817 3.382502 4.308328 3.304481 19 C 3.777407 4.480738 4.182849 5.076689 2.866851 20 C 4.182874 5.076694 3.777471 4.480823 3.799531 21 O 4.515047 5.106235 5.164254 6.096172 3.399112 22 O 5.164313 6.096212 4.515154 5.106366 4.864163 23 O 4.534416 5.399064 4.534437 5.399106 3.742133 6 7 8 9 10 6 H 0.000000 7 C 3.813887 0.000000 8 H 4.887931 1.102010 0.000000 9 C 3.681138 2.245871 2.603442 0.000000 10 H 4.406987 2.421259 2.477698 1.092790 0.000000 11 C 2.603414 2.970367 3.681143 1.385649 2.227006 12 H 2.477702 3.643327 4.406970 2.227005 2.717400 13 C 2.204347 2.522737 3.506828 3.214411 4.037816 14 H 2.595291 3.253873 4.214220 4.306787 5.060717 15 H 2.482870 3.304543 4.168779 3.411705 4.406268 16 C 3.506820 1.487795 2.204344 2.867648 3.488291 17 H 4.214296 2.106279 2.595243 3.927197 4.413811 18 H 4.168690 2.159343 2.482904 2.908589 3.630424 19 C 2.962330 3.799526 4.463005 2.318470 3.358289 20 C 4.462974 2.866920 2.962439 1.488813 2.254657 21 O 3.111947 4.864133 5.601782 3.525730 4.545483 22 O 5.601768 3.399230 3.112121 2.506101 2.932600 23 O 4.110619 3.742171 4.110701 2.354303 3.354102 11 12 13 14 15 11 C 0.000000 12 H 1.092790 0.000000 13 C 2.867697 3.488342 0.000000 14 H 3.927241 4.413855 1.127178 0.000000 15 H 2.908745 3.630569 1.123588 1.799871 0.000000 16 C 3.214365 4.037781 1.521845 2.168640 2.180316 17 H 4.306768 5.060730 2.168639 2.255465 2.900635 18 H 3.411556 4.406135 2.180318 2.900703 2.294145 19 C 1.488813 2.254659 2.946388 3.969119 2.408394 20 C 2.318467 3.358281 3.485766 4.571162 3.321192 21 O 2.506101 2.932606 3.471476 4.296763 2.685177 22 O 3.525727 4.545472 4.336627 5.336046 4.170527 23 O 2.354301 3.354097 3.345950 4.385341 2.751525 16 17 18 19 20 16 C 0.000000 17 H 1.127177 0.000000 18 H 1.123588 1.799862 0.000000 19 C 3.485700 4.571092 3.321029 0.000000 20 C 2.946364 3.969051 2.408257 2.279604 0.000000 21 O 4.336538 5.335949 4.170362 1.219685 3.406711 22 O 3.471499 4.296716 2.685120 3.406710 1.219685 23 O 3.345904 4.385252 2.751375 1.409938 1.409940 21 22 23 21 O 0.000000 22 O 4.438510 0.000000 23 O 2.234817 2.234816 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147998 0.8759544 0.6731349 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0695847621 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000077 0.000000 0.000123 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.531820481219E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000942378 -0.002400138 0.000844803 2 1 0.000693815 0.000251601 -0.000467065 3 6 0.000943343 0.002401295 0.000845217 4 1 0.000693929 -0.000251605 -0.000466999 5 6 -0.012208907 -0.003955322 0.007408765 6 1 -0.000458376 -0.000113807 0.000400054 7 6 -0.012207610 0.003955241 0.007407941 8 1 -0.000458133 0.000113334 0.000400006 9 6 0.010004267 -0.001925635 -0.010612856 10 1 -0.000590939 -0.000134422 0.001182701 11 6 0.010004587 0.001925004 -0.010612239 12 1 -0.000590860 0.000134309 0.001182674 13 6 -0.000272988 -0.000034789 0.000105959 14 1 0.000372845 0.000140347 0.000399393 15 1 0.000051321 -0.000035237 -0.000425095 16 6 -0.000275531 0.000034617 0.000106510 17 1 0.000371980 -0.000140608 0.000399309 18 1 0.000051036 0.000035528 -0.000424491 19 6 0.001584842 0.000049495 0.000026925 20 6 0.001585198 -0.000049442 0.000026264 21 8 -0.000478040 -0.000261202 0.000157641 22 8 -0.000478345 0.000261313 0.000157991 23 8 0.000720189 0.000000125 0.001956592 ------------------------------------------------------------------- Cartesian Forces: Max 0.012208907 RMS 0.003619072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033314 at pt 71 Maximum DWI gradient std dev = 0.069579420 at pt 27 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26512 NET REACTION COORDINATE UP TO THIS POINT = 0.53043 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364702 -0.711441 -0.649862 2 1 0 -2.951179 -1.246473 -1.411069 3 6 0 -2.364696 0.711526 -0.649842 4 1 0 -2.951184 1.246583 -1.411023 5 6 0 -1.485326 -1.368408 0.167997 6 1 0 -1.291276 -2.446739 0.052276 7 6 0 -1.485298 1.368468 0.168013 8 1 0 -1.291248 2.446800 0.052305 9 6 0 0.266666 0.688902 -1.129957 10 1 0 -0.172959 1.363672 -1.867883 11 6 0 0.266624 -0.688860 -1.129976 12 1 0 -0.173032 -1.363579 -1.867931 13 6 0 -1.030998 -0.760894 1.446725 14 1 0 -1.744082 -1.125890 2.240243 15 1 0 -0.016662 -1.147412 1.736540 16 6 0 -1.030919 0.760934 1.446712 17 1 0 -1.743888 1.126016 2.240292 18 1 0 -0.016519 1.147352 1.736437 19 6 0 1.364778 -1.139708 -0.230455 20 6 0 1.364865 1.139653 -0.230442 21 8 0 1.819824 -2.219654 0.106142 22 8 0 1.820012 2.219559 0.106147 23 8 0 2.014227 -0.000056 0.286736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099841 0.000000 3 C 1.422967 2.181098 0.000000 4 H 2.181097 2.493056 1.099841 0.000000 5 C 1.368869 2.158018 2.401724 3.388248 0.000000 6 H 2.157893 2.517398 3.408789 4.305481 1.101746 7 C 2.401727 3.388248 1.368868 2.158016 2.736877 8 H 3.408787 4.305474 2.157888 2.517388 3.821893 9 C 3.019196 3.765531 2.674899 3.277890 2.997780 10 H 3.254752 3.839277 2.590874 2.817973 3.651216 11 C 2.674864 3.277835 3.019181 3.765530 2.283824 12 H 2.590828 2.817896 3.254718 3.839250 2.422218 13 C 2.485335 3.477048 2.888315 3.985448 1.486819 14 H 2.984903 3.847558 3.480496 4.518569 2.102373 15 H 3.376133 4.304491 3.829325 4.924406 2.160124 16 C 2.888336 3.985472 2.485345 3.477056 2.525013 17 H 3.480611 4.518705 2.984976 3.847623 3.253216 18 H 3.829294 4.924370 3.376123 4.304487 3.308541 19 C 3.777345 4.475794 4.184726 5.071060 2.886895 20 C 4.184750 5.071066 3.777408 4.475878 3.817423 21 O 4.511818 5.100145 5.164642 6.089261 3.413570 22 O 5.164701 6.089301 4.511924 5.100274 4.878790 23 O 4.534126 5.393640 4.534147 5.393681 3.759436 6 7 8 9 10 6 H 0.000000 7 C 3.821890 0.000000 8 H 4.893539 1.101746 0.000000 9 C 3.695551 2.283837 2.629647 0.000000 10 H 4.410995 2.422216 2.472016 1.092300 0.000000 11 C 2.629623 2.997767 3.695554 1.377761 2.225000 12 H 2.472023 3.651191 4.410976 2.224998 2.727251 13 C 2.203248 2.525011 3.507341 3.228797 4.029472 14 H 2.595549 3.253142 4.213816 4.323751 5.054014 15 H 2.479846 3.308598 4.168882 3.416010 4.395661 16 C 3.507335 1.486819 2.203245 2.885851 3.476483 17 H 4.213888 2.102378 2.595504 3.948668 4.404703 18 H 4.168800 2.160129 2.479878 2.916604 3.614193 19 C 2.973700 3.817415 4.471853 2.314901 3.363438 20 C 4.471826 2.886963 2.973805 1.489411 2.257498 21 O 3.119842 4.878758 5.608695 3.521354 4.550624 22 O 5.608685 3.413686 3.120012 2.506741 2.932792 23 O 4.119172 3.759472 4.119250 2.352796 3.359452 11 12 13 14 15 11 C 0.000000 12 H 1.092301 0.000000 13 C 2.885897 3.476532 0.000000 14 H 3.948711 4.404746 1.127556 0.000000 15 H 2.916751 3.614331 1.123506 1.799489 0.000000 16 C 3.228752 4.029439 1.521828 2.167578 2.180481 17 H 4.323731 5.054026 2.167578 2.251906 2.899233 18 H 3.415870 4.395536 2.180483 2.899297 2.294764 19 C 1.489411 2.257500 2.948928 3.971090 2.403644 20 C 2.314898 3.363431 3.487855 4.571928 3.317877 21 O 2.506741 2.932797 3.471647 4.295595 2.679661 22 O 3.521351 4.550614 4.336878 5.333775 4.167499 23 O 2.352794 3.359448 3.346318 4.382759 2.746428 16 17 18 19 20 16 C 0.000000 17 H 1.127556 0.000000 18 H 1.123506 1.799481 0.000000 19 C 3.487791 4.571860 3.317723 0.000000 20 C 2.948908 3.971028 2.403517 2.279361 0.000000 21 O 4.336792 5.333681 4.167343 1.219281 3.406644 22 O 3.471672 4.295555 2.679611 3.406642 1.219281 23 O 3.346275 4.382676 2.746289 1.409992 1.409993 21 22 23 21 O 0.000000 22 O 4.439213 0.000000 23 O 2.235402 2.235402 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114733 0.8729833 0.6717185 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7441716176 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000084 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.557830201320E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962692 -0.002222105 0.000825546 2 1 0.000732603 0.000246506 -0.000521360 3 6 0.000962740 0.002222369 0.000824964 4 1 0.000732577 -0.000246385 -0.000521442 5 6 -0.014179741 -0.004425395 0.008685045 6 1 -0.000720971 -0.000281189 0.000577500 7 6 -0.014177812 0.004425535 0.008685284 8 1 -0.000720698 0.000281395 0.000577444 9 6 0.011648979 -0.002052136 -0.012232422 10 1 -0.000545688 -0.000086631 0.001097078 11 6 0.011649023 0.002051549 -0.012232034 12 1 -0.000545659 0.000086494 0.001097105 13 6 -0.000590054 -0.000065013 0.000453364 14 1 0.000503136 0.000157465 0.000530189 15 1 0.000062804 -0.000014740 -0.000544133 16 6 -0.000592424 0.000064796 0.000453955 17 1 0.000502508 -0.000157744 0.000529891 18 1 0.000062371 0.000014998 -0.000543734 19 6 0.002303987 0.000172438 -0.000565704 20 6 0.002304319 -0.000172530 -0.000566133 21 8 -0.000566746 -0.000438087 0.000364032 22 8 -0.000566983 0.000438295 0.000364338 23 8 0.000779039 0.000000116 0.002661225 ------------------------------------------------------------------- Cartesian Forces: Max 0.014179741 RMS 0.004194598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029738 at pt 35 Maximum DWI gradient std dev = 0.048005382 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 0.79563 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363423 -0.714332 -0.648726 2 1 0 -2.942423 -1.244043 -1.419270 3 6 0 -2.363416 0.714417 -0.648707 4 1 0 -2.942428 1.244153 -1.419224 5 6 0 -1.501495 -1.373175 0.177513 6 1 0 -1.302387 -2.450336 0.060813 7 6 0 -1.501465 1.373235 0.177529 8 1 0 -1.302356 2.450398 0.060842 9 6 0 0.280013 0.685764 -1.143252 10 1 0 -0.182528 1.367588 -1.859515 11 6 0 0.279972 -0.685722 -1.143272 12 1 0 -0.182601 -1.367496 -1.859562 13 6 0 -1.031782 -0.760917 1.447419 14 1 0 -1.737491 -1.124194 2.248687 15 1 0 -0.015215 -1.147506 1.729107 16 6 0 -1.031705 0.760955 1.447407 17 1 0 -1.737305 1.124317 2.248732 18 1 0 -0.015078 1.147449 1.729009 19 6 0 1.367638 -1.139512 -0.231434 20 6 0 1.367726 1.139458 -0.231423 21 8 0 1.819354 -2.220067 0.106539 22 8 0 1.819542 2.219972 0.106545 23 8 0 2.014838 -0.000055 0.289143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099805 0.000000 3 C 1.428749 2.182792 0.000000 4 H 2.182791 2.488196 1.099806 0.000000 5 C 1.363696 2.154685 2.404909 3.387664 0.000000 6 H 2.154752 2.517043 3.412457 4.304590 1.101608 7 C 2.404912 3.387664 1.363696 2.154683 2.746410 8 H 3.412457 4.304584 2.154748 2.517034 3.830532 9 C 3.031927 3.766223 2.689446 3.282086 3.026123 10 H 3.249108 3.825108 2.578558 2.797524 3.660729 11 C 2.689411 3.282031 3.031911 3.766223 2.321785 12 H 2.578513 2.797448 3.249075 3.825082 2.426765 13 C 2.483800 3.478773 2.888530 3.986040 1.485984 14 H 2.992455 3.862659 3.488147 4.529296 2.099392 15 H 3.369839 4.300017 3.825547 4.919411 2.160416 16 C 2.888549 3.986062 2.483810 3.478781 2.527418 17 H 3.488255 4.529423 2.992522 3.862718 3.253155 18 H 3.825517 4.919374 3.369829 4.300012 3.312117 19 C 3.778324 4.471969 4.187116 5.066496 2.907535 20 C 4.187141 5.066501 3.778387 4.472053 3.835750 21 O 4.509245 5.094629 5.164994 6.083038 3.427871 22 O 5.165053 6.083077 4.509351 5.094758 4.893366 23 O 4.534199 5.388934 4.534219 5.388976 3.776574 6 7 8 9 10 6 H 0.000000 7 C 3.830529 0.000000 8 H 4.900733 1.101608 0.000000 9 C 3.713339 2.321798 2.658509 0.000000 10 H 4.417950 2.426762 2.472704 1.091724 0.000000 11 C 2.658485 3.026109 3.713341 1.371486 2.223284 12 H 2.472712 3.660703 4.417931 2.223283 2.735084 13 C 2.202280 2.527415 3.508325 3.244267 4.023379 14 H 2.595141 3.253084 4.213516 4.341834 5.050169 15 H 2.477374 3.312170 4.169502 3.420305 4.385419 16 C 3.508319 1.485984 2.202278 2.904784 3.467684 17 H 4.213583 2.099396 2.595098 3.970826 4.399342 18 H 4.169425 2.160421 2.477406 2.924058 3.599167 19 C 2.988763 3.835740 4.483497 2.312136 3.367374 20 C 4.483472 2.907602 2.988865 1.490097 2.259649 21 O 3.130557 4.893332 5.617864 3.517869 4.554576 22 O 5.617857 3.427986 3.130724 2.507177 2.932616 23 O 4.130374 3.776608 4.130450 2.351960 3.363866 11 12 13 14 15 11 C 0.000000 12 H 1.091724 0.000000 13 C 2.904829 3.467733 0.000000 14 H 3.970869 4.399385 1.127841 0.000000 15 H 2.924199 3.599300 1.123481 1.799095 0.000000 16 C 3.244224 4.023347 1.521872 2.166558 2.180558 17 H 4.341813 5.050180 2.166557 2.248511 2.897720 18 H 3.420171 4.385300 2.180560 2.897781 2.294955 19 C 1.490097 2.259650 2.952813 3.974049 2.399181 20 C 2.312133 3.367368 3.491070 4.573558 3.314575 21 O 2.507177 2.932619 3.472184 4.294285 2.673716 22 O 3.517866 4.554567 4.337476 5.331483 4.164007 23 O 2.351958 3.363861 3.347000 4.379894 2.740667 16 17 18 19 20 16 C 0.000000 17 H 1.127841 0.000000 18 H 1.123481 1.799087 0.000000 19 C 3.491007 4.573491 3.314428 0.000000 20 C 2.952795 3.973992 2.399063 2.278970 0.000000 21 O 4.337391 5.331390 4.163858 1.218964 3.406551 22 O 3.472212 4.294251 2.673673 3.406550 1.218964 23 O 3.346959 4.379815 2.740536 1.410046 1.410047 21 22 23 21 O 0.000000 22 O 4.440039 0.000000 23 O 2.236070 2.236069 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078866 0.8697114 0.6701774 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3772939236 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000082 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.585904854303E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660273 -0.001626126 0.000583581 2 1 0.000691178 0.000215638 -0.000539194 3 6 0.000660751 0.001626813 0.000583442 4 1 0.000691192 -0.000215563 -0.000539217 5 6 -0.014229940 -0.004432191 0.009029755 6 1 -0.000998982 -0.000377858 0.000750785 7 6 -0.014228613 0.004432144 0.009029419 8 1 -0.000998802 0.000377873 0.000750785 9 6 0.011957634 -0.001387886 -0.012425323 10 1 -0.000457363 0.000004287 0.000842373 11 6 0.011957519 0.001387159 -0.012425027 12 1 -0.000457358 -0.000004313 0.000842428 13 6 -0.000985542 -0.000097479 0.000850492 14 1 0.000601101 0.000161029 0.000643410 15 1 0.000062366 0.000005735 -0.000639623 16 6 -0.000987872 0.000097253 0.000850783 17 1 0.000600505 -0.000161278 0.000643217 18 1 0.000062011 -0.000005491 -0.000639279 19 6 0.002978087 0.000244367 -0.001225241 20 6 0.002978360 -0.000244461 -0.001225510 21 8 -0.000628549 -0.000525590 0.000552930 22 8 -0.000628717 0.000525862 0.000553215 23 8 0.000700759 0.000000075 0.003151799 ------------------------------------------------------------------- Cartesian Forces: Max 0.014229940 RMS 0.004271052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020000 at pt 35 Maximum DWI gradient std dev = 0.037643861 at pt 38 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 1.06083 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362567 -0.716406 -0.648067 2 1 0 -2.933336 -1.241652 -1.427865 3 6 0 -2.362560 0.716492 -0.648047 4 1 0 -2.933341 1.241764 -1.427820 5 6 0 -1.517212 -1.377844 0.187222 6 1 0 -1.317801 -2.454955 0.072074 7 6 0 -1.517181 1.377905 0.187237 8 1 0 -1.317767 2.455017 0.072103 9 6 0 0.293171 0.683720 -1.156479 10 1 0 -0.190589 1.371388 -1.852299 11 6 0 0.293130 -0.683679 -1.156498 12 1 0 -0.190663 -1.371297 -1.852346 13 6 0 -1.033014 -0.760960 1.448568 14 1 0 -1.729358 -1.122540 2.259064 15 1 0 -0.013494 -1.147336 1.720086 16 6 0 -1.032940 0.760999 1.448556 17 1 0 -1.729180 1.122658 2.259106 18 1 0 -0.013363 1.147283 1.719993 19 6 0 1.371261 -1.139253 -0.233205 20 6 0 1.371348 1.139199 -0.233194 21 8 0 1.818851 -2.220534 0.107092 22 8 0 1.819038 2.220439 0.107098 23 8 0 2.015356 -0.000055 0.291901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099884 0.000000 3 C 1.432898 2.183628 0.000000 4 H 2.183627 2.483417 1.099884 0.000000 5 C 1.360085 2.152314 2.408014 3.387643 0.000000 6 H 2.152369 2.516321 3.415871 4.304112 1.101450 7 C 2.408017 3.387643 1.360085 2.152313 2.755749 8 H 3.415871 4.304106 2.152365 2.516312 3.839773 9 C 3.044960 3.767102 2.704161 3.285638 3.055007 10 H 3.244464 3.811926 2.568378 2.778429 3.671219 11 C 2.704126 3.285582 3.044945 3.767102 2.358980 12 H 2.568333 2.778353 3.244431 3.811901 2.433025 13 C 2.483057 3.480826 2.889006 3.986948 1.485257 14 H 3.002883 3.880360 3.497754 4.542315 2.098266 15 H 3.363330 4.294644 3.820998 4.913513 2.159624 16 C 2.889024 3.986968 2.483066 3.480833 2.529848 17 H 3.497855 4.542434 3.002945 3.880413 3.254251 18 H 3.820968 4.913477 3.363320 4.294638 3.314697 19 C 3.780526 4.468472 4.190143 5.062207 2.928645 20 C 4.190169 5.062212 3.780589 4.468556 3.854353 21 O 4.507429 5.088966 5.165322 6.076741 3.441782 22 O 5.165381 6.076780 4.507534 5.089095 4.907610 23 O 4.534635 5.384117 4.534655 5.384158 3.793191 6 7 8 9 10 6 H 0.000000 7 C 3.839770 0.000000 8 H 4.909972 1.101450 0.000000 9 C 3.735754 2.358992 2.691102 0.000000 10 H 4.428851 2.433022 2.479537 1.091365 0.000000 11 C 2.691079 3.054992 3.735754 1.367399 2.222931 12 H 2.479546 3.671193 4.428831 2.222930 2.742685 13 C 2.201240 2.529845 3.509736 3.260696 4.018994 14 H 2.593769 3.254184 4.213208 4.361094 5.048841 15 H 2.475283 3.314746 4.170602 3.423658 4.374616 16 C 3.509730 1.485257 2.201238 2.924167 3.460892 17 H 4.213272 2.098270 2.593727 3.993594 4.396905 18 H 4.170529 2.159628 2.475314 2.929666 3.583699 19 C 3.009206 3.854342 4.499207 2.310399 3.371077 20 C 4.499184 2.928710 3.009306 1.490766 2.261650 21 O 3.145595 4.907575 5.630308 3.515537 4.558395 22 O 5.630302 3.441896 3.145759 2.507271 2.932359 23 O 4.145455 3.793224 4.145528 2.351867 3.368182 11 12 13 14 15 11 C 0.000000 12 H 1.091365 0.000000 13 C 2.924209 3.460939 0.000000 14 H 3.993636 4.396948 1.128069 0.000000 15 H 2.929801 3.583827 1.123579 1.798695 0.000000 16 C 3.260653 4.018963 1.521958 2.165558 2.180537 17 H 4.361071 5.048849 2.165557 2.245198 2.896031 18 H 3.423530 4.374503 2.180539 2.896089 2.294619 19 C 1.490766 2.261651 2.958379 3.978131 2.394359 20 C 2.310396 3.371071 3.495695 4.576155 3.310790 21 O 2.507271 2.932362 3.473190 4.292594 2.666644 22 O 3.515534 4.558387 4.338489 5.328939 4.159545 23 O 2.351865 3.368178 3.348047 4.376367 2.733532 16 17 18 19 20 16 C 0.000000 17 H 1.128069 0.000000 18 H 1.123579 1.798687 0.000000 19 C 3.495634 4.576089 3.310651 0.000000 20 C 2.958364 3.978078 2.394249 2.278452 0.000000 21 O 4.338406 5.328848 4.159404 1.218732 3.406443 22 O 3.473220 4.292565 2.666607 3.406442 1.218731 23 O 3.348009 4.376292 2.733410 1.410095 1.410096 21 22 23 21 O 0.000000 22 O 4.440973 0.000000 23 O 2.236804 2.236804 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040291 0.8661742 0.6685306 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9702767286 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000097 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.613668090774E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642464 -0.001374088 0.000445821 2 1 0.000590006 0.000175896 -0.000415659 3 6 0.000642731 0.001374592 0.000445414 4 1 0.000590024 -0.000175831 -0.000415697 5 6 -0.013779590 -0.003844247 0.008613036 6 1 -0.001164066 -0.000451780 0.000829084 7 6 -0.013778311 0.003844400 0.008612909 8 1 -0.001163906 0.000451843 0.000829091 9 6 0.011392659 -0.001330075 -0.011765632 10 1 -0.000197986 -0.000029893 0.000572346 11 6 0.011392495 0.001329385 -0.011765310 12 1 -0.000198042 0.000029836 0.000572368 13 6 -0.001268734 -0.000114957 0.001248982 14 1 0.000648455 0.000127640 0.000625949 15 1 0.000033485 0.000046409 -0.000650111 16 6 -0.001271018 0.000114669 0.001249212 17 1 0.000647909 -0.000127850 0.000625807 18 1 0.000033222 -0.000046177 -0.000649821 19 6 0.003460052 0.000258889 -0.001875893 20 6 0.003460270 -0.000259029 -0.001876075 21 8 -0.000619484 -0.000540970 0.000701542 22 8 -0.000619608 0.000541279 0.000701824 23 8 0.000526975 0.000000059 0.003340815 ------------------------------------------------------------------- Cartesian Forces: Max 0.013779590 RMS 0.004105000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012467 at pt 46 Maximum DWI gradient std dev = 0.028953185 at pt 29 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.32606 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361847 -0.718282 -0.647340 2 1 0 -2.927463 -1.240045 -1.432967 3 6 0 -2.361839 0.718369 -0.647321 4 1 0 -2.927468 1.240158 -1.432923 5 6 0 -1.533046 -1.382164 0.196912 6 1 0 -1.334122 -2.459596 0.083424 7 6 0 -1.533014 1.382225 0.196927 8 1 0 -1.334086 2.459658 0.083454 9 6 0 0.306544 0.681686 -1.169838 10 1 0 -0.193020 1.373220 -1.849243 11 6 0 0.306502 -0.681646 -1.169857 12 1 0 -0.193095 -1.373129 -1.849289 13 6 0 -1.034656 -0.761012 1.450100 14 1 0 -1.722188 -1.121535 2.268608 15 1 0 -0.012405 -1.146897 1.711995 16 6 0 -1.034584 0.761051 1.450088 17 1 0 -1.722014 1.121651 2.268647 18 1 0 -0.012279 1.146846 1.711904 19 6 0 1.375443 -1.138982 -0.235595 20 6 0 1.375531 1.138927 -0.235584 21 8 0 1.818338 -2.221018 0.107754 22 8 0 1.818526 2.220924 0.107760 23 8 0 2.015790 -0.000055 0.294883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099713 0.000000 3 C 1.436651 2.184618 0.000000 4 H 2.184618 2.480203 1.099713 0.000000 5 C 1.356618 2.149675 2.410782 3.387824 0.000000 6 H 2.149979 2.515051 3.419014 4.304212 1.101503 7 C 2.410785 3.387823 1.356618 2.149673 2.764390 8 H 3.419014 4.304206 2.149976 2.515043 3.848644 9 C 3.058304 3.771086 2.719308 3.292406 3.084084 10 H 3.243881 3.805210 2.564610 2.769158 3.684368 11 C 2.719273 3.292350 3.058289 3.771087 2.396397 12 H 2.564564 2.769080 3.243847 3.805184 2.445913 13 C 2.482441 3.481991 2.889491 3.987385 1.484823 14 H 3.012396 3.894662 3.506715 4.553199 2.096575 15 H 3.357089 4.289175 3.816469 4.907762 2.159439 16 C 2.889508 3.987403 2.482449 3.481997 2.532249 17 H 3.506811 4.553314 3.012455 3.894712 3.255286 18 H 3.816439 4.907725 3.357078 4.289169 3.317202 19 C 3.783366 4.467540 4.193632 5.060528 2.950510 20 C 4.193657 5.060533 3.783429 4.467624 3.873342 21 O 4.505810 5.085151 5.165657 6.072569 3.455923 22 O 5.165716 6.072607 4.505915 5.085279 4.921710 23 O 4.535123 5.381338 4.535143 5.381380 3.809733 6 7 8 9 10 6 H 0.000000 7 C 3.848640 0.000000 8 H 4.919254 1.101503 0.000000 9 C 3.759003 2.396409 2.724627 0.000000 10 H 4.441598 2.445911 2.493531 1.090584 0.000000 11 C 2.724603 3.084069 3.759003 1.363332 2.221162 12 H 2.493539 3.684340 4.441578 2.221161 2.746349 13 C 2.200606 2.532246 3.511424 3.277845 4.018577 14 H 2.591531 3.255221 4.213131 4.380670 5.051619 15 H 2.474339 3.317249 4.172077 3.427886 4.366466 16 C 3.511418 1.484824 2.200604 2.944305 3.459561 17 H 4.213193 2.096579 2.591490 4.016441 4.399788 18 H 4.172006 2.159443 2.474369 2.936402 3.572909 19 C 3.031095 3.873330 4.515922 2.308720 3.372698 20 C 4.515900 2.950575 3.031194 1.491521 2.262552 21 O 3.161568 4.921674 5.643323 3.513325 4.560037 22 O 5.643318 3.456036 3.161731 2.507509 2.931685 23 O 4.161246 3.809765 4.161318 2.351957 3.370757 11 12 13 14 15 11 C 0.000000 12 H 1.090584 0.000000 13 C 2.944346 3.459607 0.000000 14 H 4.016482 4.399830 1.128110 0.000000 15 H 2.936533 3.573034 1.123608 1.798282 0.000000 16 C 3.277803 4.018547 1.522063 2.164926 2.180301 17 H 4.380647 5.051626 2.164926 2.243187 2.894640 18 H 3.427761 4.366356 2.180303 2.894696 2.293743 19 C 1.491522 2.262553 2.965300 3.983297 2.391504 20 C 2.308718 3.372693 3.501472 4.580014 3.308236 21 O 2.507509 2.931688 3.474635 4.291093 2.660629 22 O 3.513322 4.560030 4.339869 5.327096 4.155490 23 O 2.351956 3.370754 3.349449 4.373304 2.727092 16 17 18 19 20 16 C 0.000000 17 H 1.128110 0.000000 18 H 1.123608 1.798275 0.000000 19 C 3.501412 4.579949 3.308101 0.000000 20 C 2.965288 3.983247 2.391398 2.277909 0.000000 21 O 4.339788 5.327006 4.155353 1.218542 3.406345 22 O 3.474667 4.291067 2.660595 3.406344 1.218542 23 O 3.349413 4.373232 2.726975 1.410179 1.410180 21 22 23 21 O 0.000000 22 O 4.441941 0.000000 23 O 2.237561 2.237560 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001192 0.8623534 0.6667835 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5347534593 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000090 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.639874996285E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072864 -0.000416253 0.000138680 2 1 0.000491723 0.000117305 -0.000517435 3 6 0.000073190 0.000416809 0.000138383 4 1 0.000491739 -0.000117252 -0.000517491 5 6 -0.012033826 -0.003491582 0.008151340 6 1 -0.001384910 -0.000428571 0.000974591 7 6 -0.012032970 0.003491720 0.008151171 8 1 -0.001384730 0.000428598 0.000974596 9 6 0.010753980 -0.000223759 -0.010654674 10 1 -0.000294515 0.000231935 0.000216134 11 6 0.010753665 0.000223050 -0.010654382 12 1 -0.000294523 -0.000231949 0.000216219 13 6 -0.001680798 -0.000132871 0.001485857 14 1 0.000664592 0.000126798 0.000748138 15 1 0.000025286 0.000040127 -0.000717983 16 6 -0.001682554 0.000132693 0.001486051 17 1 0.000664119 -0.000127062 0.000747904 18 1 0.000024886 -0.000039939 -0.000717694 19 6 0.003807032 0.000255243 -0.002284625 20 6 0.003807268 -0.000255405 -0.002284716 21 8 -0.000597493 -0.000493215 0.000778618 22 8 -0.000597574 0.000493531 0.000778902 23 8 0.000353550 0.000000051 0.003362416 ------------------------------------------------------------------- Cartesian Forces: Max 0.012033826 RMS 0.003768291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006897 at pt 34 Maximum DWI gradient std dev = 0.034356074 at pt 59 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26511 NET REACTION COORDINATE UP TO THIS POINT = 1.59116 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361668 -0.718687 -0.647819 2 1 0 -2.915761 -1.237430 -1.444536 3 6 0 -2.361660 0.718775 -0.647801 4 1 0 -2.915765 1.237543 -1.444493 5 6 0 -1.547178 -1.386045 0.206510 6 1 0 -1.360838 -2.466500 0.102065 7 6 0 -1.547144 1.386106 0.206525 8 1 0 -1.360798 2.466562 0.102094 9 6 0 0.318606 0.681762 -1.181935 10 1 0 -0.200585 1.378037 -1.842763 11 6 0 0.318564 -0.681724 -1.181953 12 1 0 -0.200660 -1.377948 -1.842809 13 6 0 -1.036850 -0.761063 1.452193 14 1 0 -1.709635 -1.120078 2.283949 15 1 0 -0.009859 -1.146106 1.698368 16 6 0 -1.036780 0.761101 1.452182 17 1 0 -1.709474 1.120187 2.283982 18 1 0 -0.009742 1.146059 1.698286 19 6 0 1.380543 -1.138654 -0.239028 20 6 0 1.380631 1.138600 -0.239017 21 8 0 1.817869 -2.221498 0.108583 22 8 0 1.818057 2.221405 0.108590 23 8 0 2.016020 -0.000055 0.298015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100396 0.000000 3 C 1.437462 2.183701 0.000000 4 H 2.183701 2.474973 1.100396 0.000000 5 C 1.355965 2.149665 2.413192 3.388518 0.000000 6 H 2.149149 2.514036 3.421976 4.304600 1.101370 7 C 2.413194 3.388518 1.355964 2.149664 2.772150 8 H 3.421976 4.304594 2.149146 2.514029 3.858525 9 C 3.070897 3.770065 2.733221 3.292262 3.112034 10 H 3.239510 3.790967 2.555936 2.747828 3.694994 11 C 2.733187 3.292206 3.070882 3.770066 2.429998 12 H 2.555892 2.747752 3.239477 3.790943 2.452118 13 C 2.483343 3.485437 2.890505 3.989429 1.484171 14 H 3.030104 3.920474 3.521601 4.573228 2.100687 15 H 3.349372 4.281408 3.809627 4.899352 2.155588 16 C 2.890520 3.989445 2.483350 3.485442 2.534253 17 H 3.521686 4.573329 3.030153 3.920515 3.259360 18 H 3.809599 4.899316 3.349360 4.281402 3.316723 19 C 3.787826 4.463321 4.197764 5.055465 2.971743 20 C 4.197789 5.055470 3.787889 4.463405 3.891579 21 O 4.505455 5.078172 5.165829 6.065007 3.468590 22 O 5.165888 6.065045 4.505559 5.078299 4.934378 23 O 4.535988 5.374946 4.536008 5.374987 3.824358 6 7 8 9 10 6 H 0.000000 7 C 3.858522 0.000000 8 H 4.933062 1.101370 0.000000 9 C 3.792196 2.430009 2.766701 0.000000 10 H 4.461952 2.452115 2.512658 1.091354 0.000000 11 C 2.766681 3.112018 3.792194 1.363486 2.224590 12 H 2.512667 3.694967 4.461930 2.224590 2.755985 13 C 2.199166 2.534250 3.513583 3.295092 4.016444 14 H 2.587495 3.259303 4.212620 4.401448 5.054461 15 H 2.473210 3.316766 4.174265 3.427118 4.352848 16 C 3.513579 1.484171 2.199163 2.963433 3.454923 17 H 4.212675 2.100688 2.587456 4.039542 4.401506 18 H 4.174202 2.155592 2.473238 2.935823 3.553768 19 C 3.065076 3.891565 4.541904 2.308831 3.377228 20 C 4.541887 2.971806 3.065171 1.491875 2.264857 21 O 3.188142 4.934340 5.664086 3.513139 4.564928 22 O 5.664086 3.468702 3.188301 2.506851 2.931546 23 O 4.186277 3.824389 4.186344 2.352942 3.375708 11 12 13 14 15 11 C 0.000000 12 H 1.091354 0.000000 13 C 2.963472 3.454967 0.000000 14 H 4.039582 4.401549 1.128429 0.000000 15 H 2.935943 3.553884 1.124086 1.798005 0.000000 16 C 3.295052 4.016415 1.522164 2.164118 2.180049 17 H 4.401423 5.054463 2.164116 2.240266 2.892701 18 H 3.427003 4.352748 2.180052 2.892752 2.292165 19 C 1.491875 2.264857 2.974322 3.989356 2.384696 20 C 2.308829 3.377224 3.509006 4.584401 3.302545 21 O 2.506852 2.931547 3.476720 4.288197 2.650373 22 O 3.513137 4.564922 4.341759 5.323750 4.148349 23 O 2.352941 3.375705 3.351309 4.367939 2.716359 16 17 18 19 20 16 C 0.000000 17 H 1.128428 0.000000 18 H 1.124085 1.797998 0.000000 19 C 3.508947 4.584337 3.302423 0.000000 20 C 2.974313 3.989312 2.384604 2.277254 0.000000 21 O 4.341680 5.323661 4.148224 1.218458 3.406209 22 O 3.476755 4.288179 2.650350 3.406208 1.218457 23 O 3.351275 4.367872 2.716256 1.410197 1.410197 21 22 23 21 O 0.000000 22 O 4.442903 0.000000 23 O 2.238293 2.238293 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960123 0.8585119 0.6650520 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0788833143 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000172 0.000000 0.000324 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.663657099516E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001332246 -0.002161579 0.000487326 2 1 0.000362930 0.000131023 0.000112948 3 6 0.001332543 0.002162110 0.000486846 4 1 0.000363013 -0.000131021 0.000112944 5 6 -0.013032792 -0.002127653 0.006891799 6 1 -0.001106029 -0.000348902 0.000703981 7 6 -0.013031812 0.002127866 0.006891477 8 1 -0.001105959 0.000349021 0.000703990 9 6 0.009305662 -0.002723171 -0.009683385 10 1 0.000500176 -0.000388675 0.000252951 11 6 0.009305604 0.002722506 -0.009682992 12 1 0.000500042 0.000388625 0.000252941 13 6 -0.001380738 -0.000089854 0.001862306 14 1 0.000623058 0.000010399 0.000221056 15 1 -0.000101265 0.000156432 -0.000460478 16 6 -0.001383382 0.000089309 0.001862459 17 1 0.000622473 -0.000010436 0.000221295 18 1 -0.000101020 -0.000156163 -0.000460259 19 6 0.003795787 0.000125718 -0.002665204 20 6 0.003795876 -0.000125886 -0.002665319 21 8 -0.000403956 -0.000415939 0.000797367 22 8 -0.000404072 0.000416208 0.000797641 23 8 0.000211615 0.000000060 0.002958310 ------------------------------------------------------------------- Cartesian Forces: Max 0.013032792 RMS 0.003618622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016288 at pt 27 Maximum DWI gradient std dev = 0.098079377 at pt 29 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26426 NET REACTION COORDINATE UP TO THIS POINT = 1.85543 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360684 -0.721373 -0.646281 2 1 0 -2.918417 -1.237822 -1.440196 3 6 0 -2.360675 0.721461 -0.646263 4 1 0 -2.918421 1.237936 -1.440153 5 6 0 -1.564042 -1.389478 0.215854 6 1 0 -1.374645 -2.469546 0.110605 7 6 0 -1.564008 1.389539 0.215868 8 1 0 -1.374606 2.469609 0.110635 9 6 0 0.332692 0.678098 -1.195577 10 1 0 -0.190898 1.374908 -1.848518 11 6 0 0.332650 -0.678060 -1.195595 12 1 0 -0.190976 -1.374818 -1.848563 13 6 0 -1.038951 -0.761063 1.454134 14 1 0 -1.706800 -1.120936 2.288711 15 1 0 -0.010778 -1.145215 1.694614 16 6 0 -1.038883 0.761101 1.454123 17 1 0 -1.706634 1.121047 2.288747 18 1 0 -0.010658 1.145167 1.694526 19 6 0 1.385136 -1.138483 -0.241889 20 6 0 1.385224 1.138428 -0.241878 21 8 0 1.817505 -2.221927 0.109281 22 8 0 1.817693 2.221833 0.109287 23 8 0 2.016437 -0.000055 0.300922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099130 0.000000 3 C 1.442834 2.186366 0.000000 4 H 2.186365 2.475758 1.099130 0.000000 5 C 1.350659 2.144722 2.415354 3.388215 0.000000 6 H 2.145055 2.511048 3.424564 4.305058 1.101588 7 C 2.415356 3.388215 1.350659 2.144720 2.779018 8 H 3.424563 4.305052 2.145052 2.511041 3.865166 9 C 3.084561 3.781574 2.749155 3.308016 3.140797 10 H 3.247728 3.799006 2.565218 2.761323 3.713352 11 C 2.749121 3.307960 3.084546 3.781575 2.468956 12 H 2.565172 2.761244 3.247693 3.798979 2.479384 13 C 2.481995 3.483796 2.890762 3.988145 1.484576 14 H 3.033380 3.922553 3.526479 4.575667 2.095049 15 H 3.343874 4.276678 3.806075 4.894953 2.158478 16 C 2.890776 3.988160 2.482001 3.483800 2.536552 17 H 3.526568 4.575773 3.033434 3.922599 3.258827 18 H 3.806043 4.894913 3.343860 4.276669 3.320226 19 C 3.790604 4.468375 4.201668 5.060020 2.995026 20 C 4.201693 5.060026 3.790667 4.468459 3.911266 21 O 4.503310 5.079203 5.166389 6.066332 3.484134 22 O 5.166447 6.066370 4.503414 5.079330 4.948642 23 O 4.536152 5.377392 4.536172 5.377433 3.841557 6 7 8 9 10 6 H 0.000000 7 C 3.865163 0.000000 8 H 4.939155 1.101588 0.000000 9 C 3.811663 2.468967 2.798316 0.000000 10 H 4.474288 2.479382 2.537286 1.089047 0.000000 11 C 2.798292 3.140781 3.811663 1.356157 2.217000 12 H 2.537291 3.713323 4.474266 2.216998 2.749726 13 C 2.199244 2.536549 3.514953 3.312636 4.023565 14 H 2.583258 3.258765 4.212645 4.419990 5.063977 15 H 2.474484 3.320270 4.175640 3.434479 4.351695 16 C 3.514948 1.484576 2.199242 2.984797 3.464574 17 H 4.212705 2.095055 2.583221 4.061474 4.413486 18 H 4.175574 2.158481 2.474512 2.947666 3.555057 19 C 3.084213 3.911252 4.556181 2.305889 3.373763 20 C 4.556161 2.995089 3.084311 1.493074 2.263045 21 O 3.201740 4.948604 5.674512 3.509625 4.561127 22 O 5.674510 3.484246 3.201901 2.508190 2.929969 23 O 4.199290 3.841587 4.199360 2.352530 3.373862 11 12 13 14 15 11 C 0.000000 12 H 1.089047 0.000000 13 C 2.984835 3.464616 0.000000 14 H 4.061512 4.413527 1.127851 0.000000 15 H 2.947793 3.555179 1.123630 1.797229 0.000000 16 C 3.312595 4.023535 1.522165 2.164420 2.179192 17 H 4.419966 5.063980 2.164421 2.241983 2.892208 18 H 3.434358 4.351588 2.179194 2.892261 2.290382 19 C 1.493074 2.263047 2.982472 3.995536 2.387188 20 C 2.305887 3.373759 3.515843 4.590122 3.303612 21 O 2.508191 2.929973 3.478806 4.287519 2.648624 22 O 3.509622 4.561121 4.343581 5.324100 4.146514 23 O 2.352529 3.373860 3.353271 4.366940 2.713553 16 17 18 19 20 16 C 0.000000 17 H 1.127852 0.000000 18 H 1.123630 1.797224 0.000000 19 C 3.515785 4.590059 3.303484 0.000000 20 C 2.982464 3.995492 2.387089 2.276912 0.000000 21 O 4.343502 5.324012 4.146384 1.218242 3.406195 22 O 3.478842 4.287499 2.648596 3.406194 1.218242 23 O 3.353238 4.366872 2.713444 1.410391 1.410392 21 22 23 21 O 0.000000 22 O 4.443760 0.000000 23 O 2.238976 2.238976 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1924052 0.8542916 0.6631615 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6307765274 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000078 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.685416290921E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001433894 0.002345583 -0.000843014 2 1 0.000230603 -0.000040444 -0.000870919 3 6 -0.001433621 -0.002345119 -0.000843292 4 1 0.000230596 0.000040497 -0.000871034 5 6 -0.007870498 -0.003153515 0.007790082 6 1 -0.001577928 -0.000414472 0.001136738 7 6 -0.007870189 0.003153747 0.007790198 8 1 -0.001577697 0.000414414 0.001136724 9 6 0.009419096 0.003312327 -0.008155384 10 1 -0.000678086 0.000859581 -0.000480072 11 6 0.009418446 -0.003313010 -0.008155174 12 1 -0.000678004 -0.000859551 -0.000479890 13 6 -0.002398412 -0.000167898 0.001599090 14 1 0.000563213 0.000136889 0.000981114 15 1 0.000060525 -0.000032995 -0.000787798 16 6 -0.002399100 0.000168119 0.001599438 17 1 0.000563050 -0.000137309 0.000980457 18 1 0.000059620 0.000033026 -0.000787523 19 6 0.004086270 0.000293885 -0.002622358 20 6 0.004086548 -0.000294082 -0.002622367 21 8 -0.000463984 -0.000340839 0.000758531 22 8 -0.000464027 0.000341131 0.000758840 23 8 0.000127476 0.000000035 0.002987613 ------------------------------------------------------------------- Cartesian Forces: Max 0.009419096 RMS 0.003196627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000048234 at pt 26 Maximum DWI gradient std dev = 0.157071250 at pt 60 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26274 NET REACTION COORDINATE UP TO THIS POINT = 2.11817 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361646 -0.718608 -0.649102 2 1 0 -2.902745 -1.234712 -1.457439 3 6 0 -2.361637 0.718698 -0.649085 4 1 0 -2.902747 1.234827 -1.457399 5 6 0 -1.573571 -1.392273 0.224646 6 1 0 -1.423919 -2.481429 0.144368 7 6 0 -1.573535 1.392335 0.224660 8 1 0 -1.423873 2.481490 0.144398 9 6 0 0.341422 0.682726 -1.204058 10 1 0 -0.197999 1.382623 -1.844035 11 6 0 0.341379 -0.682689 -1.204075 12 1 0 -0.198076 -1.382536 -1.844078 13 6 0 -1.042083 -0.761110 1.457022 14 1 0 -1.685635 -1.119149 2.313408 15 1 0 -0.006328 -1.143813 1.672081 16 6 0 -1.042018 0.761148 1.457011 17 1 0 -1.685487 1.119249 2.313433 18 1 0 -0.006224 1.143772 1.672007 19 6 0 1.391214 -1.138116 -0.246622 20 6 0 1.391302 1.138060 -0.246611 21 8 0 1.817295 -2.222308 0.110252 22 8 0 1.817482 2.222215 0.110259 23 8 0 2.016286 -0.000055 0.303688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101163 0.000000 3 C 1.437306 2.182211 0.000000 4 H 2.182210 2.469539 1.101163 0.000000 5 C 1.355848 2.149637 2.416744 3.390817 0.000000 6 H 2.148596 2.511378 3.427783 4.308498 1.102316 7 C 2.416746 3.390816 1.355848 2.149636 2.784608 8 H 3.427782 4.308492 2.148594 2.511373 3.877485 9 C 3.094882 3.776956 2.759677 3.300550 3.164493 10 H 3.244135 3.783590 2.559304 2.736238 3.724472 11 C 2.759643 3.300494 3.094866 3.776956 2.492345 12 H 2.559258 2.736161 3.244101 3.783564 2.484290 13 C 2.485722 3.490050 2.892532 3.992453 1.483104 14 H 3.064946 3.964089 3.551201 4.608856 2.109522 15 H 3.334099 4.265137 3.795292 4.882706 2.147802 16 C 2.892544 3.992466 2.485727 3.490053 2.537419 17 H 3.551271 4.608940 3.064985 3.964121 3.268532 18 H 3.795263 4.882669 3.334086 4.265128 3.314054 19 C 3.797622 4.462454 4.206379 5.053211 3.012745 20 C 4.206405 5.053217 3.797685 4.462537 3.926212 21 O 4.505694 5.070679 5.166196 6.057071 3.492852 22 O 5.166255 6.057109 4.505797 5.070804 4.957504 23 O 4.537666 5.368688 4.537686 5.368729 3.851180 6 7 8 9 10 6 H 0.000000 7 C 3.877484 0.000000 8 H 4.962920 1.102316 0.000000 9 C 3.866078 2.492357 2.858348 0.000000 10 H 4.515255 2.484290 2.581500 1.091055 0.000000 11 C 2.858328 3.164476 3.866074 1.365416 2.228451 12 H 2.581506 3.724443 4.515232 2.228451 2.765160 13 C 2.197352 2.537416 3.518977 3.328678 4.025549 14 H 2.574692 3.268484 4.211618 4.441653 5.075063 15 H 2.476427 3.314093 4.181635 3.424815 4.333901 16 C 3.518975 1.483104 2.197350 3.000225 3.463454 17 H 4.211667 2.109521 2.574657 4.083094 4.423407 18 H 4.181581 2.147804 2.476451 2.933458 3.529360 19 C 3.143618 3.926197 4.602082 2.309592 3.381043 20 C 4.602069 3.012808 3.143709 1.492074 2.266595 21 O 3.251734 4.957466 5.712448 3.513522 4.569046 22 O 5.712453 3.492963 3.251888 2.505237 2.930246 23 O 4.244715 3.851209 4.244777 2.354710 3.380469 11 12 13 14 15 11 C 0.000000 12 H 1.091055 0.000000 13 C 3.000259 3.463492 0.000000 14 H 4.083132 4.423448 1.129491 0.000000 15 H 2.933566 3.529466 1.124944 1.797771 0.000000 16 C 3.328638 4.025520 1.522257 2.164064 2.178941 17 H 4.441624 5.075058 2.164060 2.238398 2.890044 18 H 3.424710 4.333808 2.178943 2.890091 2.287585 19 C 1.492074 2.266595 2.994239 4.002638 2.373726 20 C 2.309590 3.381040 3.525702 4.595241 3.292673 21 O 2.505237 2.930246 3.482087 4.282683 2.632122 22 O 3.513520 4.569042 4.346390 5.318873 4.134697 23 O 2.354709 3.380466 3.356039 4.358390 2.696599 16 17 18 19 20 16 C 0.000000 17 H 1.129489 0.000000 18 H 1.124942 1.797762 0.000000 19 C 3.525647 4.595178 3.292565 0.000000 20 C 2.994235 4.002600 2.373649 2.276176 0.000000 21 O 4.346314 5.318786 4.134585 1.218350 3.406009 22 O 3.482126 4.282675 2.632110 3.406008 1.218350 23 O 3.356011 4.358329 2.696513 1.410226 1.410227 21 22 23 21 O 0.000000 22 O 4.444523 0.000000 23 O 2.239514 2.239514 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1882228 0.8505953 0.6615140 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1336231888 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000419 0.000000 0.000599 Rot= 1.000000 0.000000 -0.000160 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.701655123131E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003740783 -0.005946573 0.001825185 2 1 0.000240317 0.000141564 0.000768213 3 6 0.003741109 0.005947070 0.001824583 4 1 0.000240498 -0.000141659 0.000768339 5 6 -0.015172237 -0.000390281 0.004384175 6 1 -0.000265508 0.000602071 0.000028415 7 6 -0.015171549 0.000390391 0.004383734 8 1 -0.000265474 -0.000601666 0.000028353 9 6 0.007631310 -0.008670847 -0.007859190 10 1 0.000637158 -0.000570091 0.000218794 11 6 0.007631560 0.008670253 -0.007858695 12 1 0.000637076 0.000570068 0.000218765 13 6 -0.000674451 -0.000014155 0.002502337 14 1 0.000638722 -0.000031577 -0.001062533 15 1 -0.000274429 0.000316763 0.000084451 16 6 -0.000677572 0.000013078 0.002502044 17 1 0.000637789 0.000031828 -0.001061600 18 1 -0.000273166 -0.000316281 0.000084803 19 6 0.003304848 -0.000211737 -0.002607974 20 6 0.003304833 0.000211568 -0.002608123 21 8 0.000105101 -0.000287214 0.000725003 22 8 0.000104936 0.000287377 0.000725261 23 8 0.000178347 0.000000050 0.001985660 ------------------------------------------------------------------- Cartesian Forces: Max 0.015172237 RMS 0.003912522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0238923604 Current lowest Hessian eigenvalue = 0.0001402057 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000194390 at pt 27 Maximum DWI gradient std dev = 0.313847579 at pt 30 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25943 NET REACTION COORDINATE UP TO THIS POINT = 2.37760 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360015 -0.722559 -0.646704 2 1 0 -2.902724 -1.234932 -1.454952 3 6 0 -2.360006 0.722649 -0.646687 4 1 0 -2.902726 1.235046 -1.454913 5 6 0 -1.593144 -1.395021 0.235058 6 1 0 -1.433535 -2.481468 0.150508 7 6 0 -1.593108 1.395083 0.235072 8 1 0 -1.433489 2.481530 0.150537 9 6 0 0.356343 0.676920 -1.218356 10 1 0 -0.195362 1.380946 -1.844978 11 6 0 0.356300 -0.676884 -1.218372 12 1 0 -0.195441 -1.380859 -1.845021 13 6 0 -1.044218 -0.761046 1.459669 14 1 0 -1.684171 -1.120804 2.315200 15 1 0 -0.007941 -1.142653 1.670067 16 6 0 -1.044156 0.761083 1.459659 17 1 0 -1.684026 1.120903 2.315226 18 1 0 -0.007838 1.142613 1.669993 19 6 0 1.396233 -1.138045 -0.249991 20 6 0 1.396322 1.137989 -0.249980 21 8 0 1.817163 -2.222640 0.110820 22 8 0 1.817351 2.222547 0.110828 23 8 0 2.016865 -0.000055 0.306193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100148 0.000000 3 C 1.445207 2.186311 0.000000 4 H 2.186311 2.469978 1.100148 0.000000 5 C 1.348258 2.144006 2.418693 3.389433 0.000000 6 H 2.141885 2.507962 3.429319 4.306782 1.101359 7 C 2.418694 3.389432 1.348258 2.144005 2.790104 8 H 3.429319 4.306778 2.141884 2.507957 3.880758 9 C 3.108686 3.785852 2.776229 3.314965 3.194659 10 H 3.247509 3.784804 2.560261 2.739207 3.739830 11 C 2.776194 3.314909 3.108670 3.785852 2.535451 12 H 2.560216 2.739130 3.247474 3.784777 2.506093 13 C 2.483870 3.489073 2.892989 3.991644 1.484223 14 H 3.064023 3.963829 3.553568 4.609626 2.100113 15 H 3.328086 4.260754 3.791953 4.878394 2.153093 16 C 2.892999 3.991655 2.483874 3.489076 2.539650 17 H 3.553638 4.609710 3.064064 3.963862 3.265767 18 H 3.791924 4.878357 3.328073 4.260746 3.318407 19 C 3.799922 4.465686 4.210567 5.056129 3.039356 20 C 4.210593 5.056135 3.799984 4.465769 3.948203 21 O 4.502544 5.069965 5.166941 6.056770 3.511493 22 O 5.167000 6.056809 4.502647 5.070091 4.973299 23 O 4.537301 5.369256 4.537320 5.369296 3.870808 6 7 8 9 10 6 H 0.000000 7 C 3.880755 0.000000 8 H 4.962998 1.101359 0.000000 9 C 3.879802 2.535462 2.886864 0.000000 10 H 4.520318 2.506093 2.593516 1.092102 0.000000 11 C 2.886843 3.194642 3.879798 1.353804 2.220727 12 H 2.593521 3.739801 4.520294 2.220727 2.761804 13 C 2.196662 2.539647 3.518474 3.346810 4.028570 14 H 2.569070 3.265718 4.210157 4.458870 5.077636 15 H 2.476651 3.318444 4.180414 3.433153 4.331192 16 C 3.518470 1.484223 2.196661 3.023283 3.467752 17 H 4.210206 2.100115 2.569038 4.104440 4.426177 18 H 4.180360 2.153096 2.476676 2.948230 3.528030 19 C 3.157969 3.948187 4.611840 2.305038 3.379715 20 C 4.611827 3.039418 3.158060 1.493952 2.266386 21 O 3.261228 4.973259 5.718176 3.508298 4.567410 22 O 5.718181 3.511604 3.261381 2.508034 2.929929 23 O 4.252870 3.870836 4.252932 2.353694 3.380629 11 12 13 14 15 11 C 0.000000 12 H 1.092102 0.000000 13 C 3.023316 3.467790 0.000000 14 H 4.104475 4.426216 1.127342 0.000000 15 H 2.948337 3.528135 1.124171 1.796224 0.000000 16 C 3.346771 4.028541 1.522129 2.164040 2.177665 17 H 4.458843 5.077633 2.164039 2.241707 2.889494 18 H 3.433049 4.331100 2.177668 2.889540 2.285267 19 C 1.493952 2.266386 3.003476 4.008665 2.378728 20 C 2.305037 3.379712 3.533478 4.601275 3.295431 21 O 2.508035 2.929929 3.484703 4.281667 2.632229 22 O 3.508296 4.567407 4.348537 5.319578 4.133702 23 O 2.353694 3.380626 3.358548 4.357735 2.695463 16 17 18 19 20 16 C 0.000000 17 H 1.127342 0.000000 18 H 1.124171 1.796219 0.000000 19 C 3.533424 4.601215 3.295323 0.000000 20 C 3.003474 4.008630 2.378652 2.276034 0.000000 21 O 4.348462 5.319494 4.133592 1.218078 3.406041 22 O 3.484744 4.281662 2.632217 3.406040 1.218078 23 O 3.358521 4.357677 2.695378 1.410512 1.410513 21 22 23 21 O 0.000000 22 O 4.445187 0.000000 23 O 2.240075 2.240075 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1848548 0.8460597 0.6595209 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7060779545 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000271 0.000000 0.000334 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.723360047768E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000985188 0.002086601 -0.001428097 2 1 0.000131466 0.000051074 -0.000011364 3 6 -0.000984875 -0.002086134 -0.001428479 4 1 0.000131517 -0.000051067 -0.000011428 5 6 -0.007480975 -0.002134842 0.006982954 6 1 -0.001007847 -0.000435130 0.000705572 7 6 -0.007480492 0.002135281 0.006982683 8 1 -0.001007812 0.000434945 0.000705596 9 6 0.006530513 0.004284272 -0.007227210 10 1 0.000942008 -0.000759118 0.000270839 11 6 0.006530196 -0.004284724 -0.007226835 12 1 0.000941840 0.000758963 0.000270817 13 6 -0.002150353 -0.000054544 0.001522303 14 1 0.000223348 -0.000022319 0.000729133 15 1 -0.000027086 -0.000010619 -0.000461636 16 6 -0.002152044 0.000054432 0.001522859 17 1 0.000223161 0.000022200 0.000729025 18 1 -0.000027274 0.000010678 -0.000461520 19 6 0.003847283 0.000224397 -0.002745050 20 6 0.003847374 -0.000224578 -0.002745070 21 8 -0.000118701 -0.000200096 0.000593344 22 8 -0.000118837 0.000200269 0.000593631 23 8 0.000192777 0.000000059 0.002137931 ------------------------------------------------------------------- Cartesian Forces: Max 0.007480975 RMS 0.002776597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000058418 at pt 26 Maximum DWI gradient std dev = 0.138289841 at pt 39 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26426 NET REACTION COORDINATE UP TO THIS POINT = 2.64186 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360434 -0.721442 -0.648491 2 1 0 -2.900833 -1.235082 -1.456608 3 6 0 -2.360424 0.721533 -0.648475 4 1 0 -2.900832 1.235198 -1.456570 5 6 0 -1.607054 -1.397784 0.245512 6 1 0 -1.461294 -2.487375 0.169184 7 6 0 -1.607018 1.397847 0.245526 8 1 0 -1.461247 2.487438 0.169214 9 6 0 0.367948 0.679461 -1.229287 10 1 0 -0.180486 1.377415 -1.855007 11 6 0 0.367904 -0.679426 -1.229303 12 1 0 -0.180568 -1.377329 -1.855048 13 6 0 -1.048853 -0.761086 1.463514 14 1 0 -1.676259 -1.120873 2.329561 15 1 0 -0.008820 -1.141717 1.660103 16 6 0 -1.048794 0.761124 1.463505 17 1 0 -1.676119 1.120969 2.329586 18 1 0 -0.008722 1.141678 1.660032 19 6 0 1.403261 -1.137833 -0.255461 20 6 0 1.403349 1.137776 -0.255450 21 8 0 1.817474 -2.223041 0.111732 22 8 0 1.817660 2.222948 0.111740 23 8 0 2.017136 -0.000055 0.308809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099505 0.000000 3 C 1.442975 2.184826 0.000000 4 H 2.184826 2.470280 1.099505 0.000000 5 C 1.350651 2.144189 2.420389 3.391686 0.000000 6 H 2.143726 2.506732 3.431340 4.309628 1.101944 7 C 2.420390 3.391686 1.350651 2.144188 2.795630 8 H 3.431339 4.309624 2.143724 2.506728 3.888705 9 C 3.121526 3.795007 2.789826 3.323466 3.223448 10 H 3.257768 3.792644 2.576438 2.753046 3.761516 11 C 2.789791 3.323411 3.121510 3.795006 2.567407 12 H 2.576389 2.752967 3.257731 3.792613 2.539219 13 C 2.486439 3.490216 2.894628 3.992727 1.483409 14 H 3.081628 3.980917 3.568086 4.624439 2.103504 15 H 3.322096 4.252804 3.785666 4.871048 2.149649 16 C 2.894637 3.992736 2.486443 3.490219 2.540874 17 H 3.568151 4.624517 3.081666 3.980948 3.269900 18 H 3.785637 4.871010 3.322082 4.252794 3.317288 19 C 3.807000 4.469612 4.216280 5.059560 3.062767 20 C 4.216306 5.059567 3.807061 4.469693 3.967690 21 O 4.504181 5.069336 5.167519 6.056516 3.525101 22 O 5.167577 6.056555 4.504283 5.069459 4.985606 23 O 4.538715 5.369209 4.538734 5.369248 3.884895 6 7 8 9 10 6 H 0.000000 7 C 3.888703 0.000000 8 H 4.974813 1.101944 0.000000 9 C 3.915444 2.567419 2.927548 0.000000 10 H 4.546913 2.539222 2.640070 1.086022 0.000000 11 C 2.927527 3.223430 3.915439 1.358887 2.218745 12 H 2.640071 3.761485 4.546888 2.218745 2.754743 13 C 2.196696 2.540872 3.521106 3.366553 4.042256 14 H 2.565301 3.269854 4.211085 4.481672 5.097979 15 H 2.478572 3.317325 4.183665 3.436164 4.327990 16 C 3.521103 1.483409 2.196695 3.043839 3.485153 17 H 4.211132 2.103506 2.565271 4.127798 4.451236 18 H 4.183614 2.149651 2.478596 2.950202 3.527120 19 C 3.194881 3.967673 4.639864 2.307112 3.375392 20 C 4.639852 3.062829 3.194970 1.493475 2.263745 21 O 3.289908 4.985566 5.739505 3.510552 4.563243 22 O 5.739511 3.525211 3.290059 2.506466 2.928414 23 O 4.278520 3.884923 4.278581 2.355271 3.377731 11 12 13 14 15 11 C 0.000000 12 H 1.086023 0.000000 13 C 3.043868 3.485187 0.000000 14 H 4.127832 4.451271 1.128327 0.000000 15 H 2.950306 3.527223 1.124809 1.796931 0.000000 16 C 3.366516 4.042225 1.522210 2.164643 2.177383 17 H 4.481645 5.097972 2.164642 2.241842 2.889263 18 H 3.436063 4.327900 2.177385 2.889306 2.283395 19 C 1.493475 2.263747 3.018224 4.020705 2.379785 20 C 2.307111 3.375390 3.545958 4.611700 3.295400 21 O 2.506466 2.928416 3.490051 4.282489 2.627178 22 O 3.510550 4.563240 4.353005 5.320465 4.129701 23 O 2.355270 3.377730 3.363451 4.356701 2.689589 16 17 18 19 20 16 C 0.000000 17 H 1.128327 0.000000 18 H 1.124809 1.796926 0.000000 19 C 3.545906 4.611641 3.295296 0.000000 20 C 3.018225 4.020674 2.379713 2.275609 0.000000 21 O 4.352932 5.320382 4.129595 1.218228 3.406085 22 O 3.490095 4.282487 2.627171 3.406084 1.218228 23 O 3.363427 4.356646 2.689509 1.410596 1.410597 21 22 23 21 O 0.000000 22 O 4.445988 0.000000 23 O 2.240618 2.240618 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804816 0.8411286 0.6573364 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1326081568 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000097 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.739628621637E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001341663 -0.001718390 0.001689573 2 1 0.000009125 -0.000129234 -0.000396035 3 6 0.001341934 0.001718597 0.001689106 4 1 0.000009193 0.000129243 -0.000396088 5 6 -0.008859974 -0.000163439 0.003534887 6 1 -0.000943133 0.000144207 0.000595105 7 6 -0.008859723 0.000163721 0.003535010 8 1 -0.000943008 -0.000144088 0.000595084 9 6 0.008400635 -0.005518222 -0.004783967 10 1 -0.001486772 0.001954596 -0.001534680 11 6 0.008400232 0.005517338 -0.004783841 12 1 -0.001486574 -0.001954218 -0.001534397 13 6 -0.002023479 -0.000128840 0.002086041 14 1 0.000452014 0.000108881 -0.000000009 15 1 -0.000233487 0.000108805 -0.000307961 16 6 -0.002024553 0.000128783 0.002086197 17 1 0.000451716 -0.000109006 -0.000000050 18 1 -0.000233698 -0.000108696 -0.000307746 19 6 0.003055316 -0.000251851 -0.001779925 20 6 0.003055414 0.000251714 -0.001779990 21 8 0.000212809 0.000120392 0.000358551 22 8 0.000212594 -0.000120323 0.000358811 23 8 0.000151755 0.000000030 0.001076325 ------------------------------------------------------------------- Cartesian Forces: Max 0.008859974 RMS 0.002716226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000028395 at pt 23 Maximum DWI gradient std dev = 0.226554422 at pt 29 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 2.90620 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360232 -0.722839 -0.646826 2 1 0 -2.897997 -1.234462 -1.458943 3 6 0 -2.360222 0.722930 -0.646810 4 1 0 -2.897995 1.234577 -1.458907 5 6 0 -1.622065 -1.398888 0.253934 6 1 0 -1.485119 -2.490079 0.184571 7 6 0 -1.622028 1.398951 0.253949 8 1 0 -1.485069 2.490141 0.184600 9 6 0 0.382386 0.676359 -1.242212 10 1 0 -0.186429 1.384076 -1.853722 11 6 0 0.382342 -0.676325 -1.242227 12 1 0 -0.186510 -1.383990 -1.853762 13 6 0 -1.053013 -0.761070 1.466583 14 1 0 -1.671351 -1.120875 2.337660 15 1 0 -0.011311 -1.141161 1.652738 16 6 0 -1.052955 0.761107 1.466574 17 1 0 -1.671215 1.120968 2.337684 18 1 0 -0.011216 1.141124 1.652671 19 6 0 1.409107 -1.137761 -0.259141 20 6 0 1.409196 1.137705 -0.259130 21 8 0 1.817810 -2.223165 0.112350 22 8 0 1.817996 2.223072 0.112359 23 8 0 2.017793 -0.000055 0.310640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100220 0.000000 3 C 1.445769 2.186354 0.000000 4 H 2.186353 2.469039 1.100220 0.000000 5 C 1.346589 2.142192 2.420398 3.390716 0.000000 6 H 2.140135 2.504782 3.432262 4.309327 1.101936 7 C 2.420399 3.390716 1.346589 2.142191 2.797839 8 H 3.432262 4.309323 2.140134 2.504779 3.892059 9 C 3.135952 3.802515 2.806880 3.334586 3.250066 10 H 3.259004 3.790144 2.572766 2.744233 3.774672 11 C 2.806845 3.334532 3.135936 3.802513 2.603506 12 H 2.572720 2.744158 3.258968 3.790113 2.550181 13 C 2.485313 3.490955 2.894388 3.993126 1.483627 14 H 3.088713 3.991461 3.575084 4.633220 2.102768 15 H 3.313672 4.245494 3.778908 4.864094 2.148861 16 C 2.894396 3.993135 2.485317 3.490957 2.541645 17 H 3.575146 4.633294 3.088749 3.991490 3.270184 18 H 3.778878 4.864057 3.313658 4.245485 3.317071 19 C 3.811874 4.472138 4.221410 5.061477 3.085358 20 C 4.221436 5.061485 3.811935 4.472219 3.985734 21 O 4.503705 5.068070 5.168341 6.055051 3.540087 22 O 5.168399 6.055091 4.503807 5.068192 4.997265 23 O 4.539412 5.368442 4.539431 5.368480 3.899809 6 7 8 9 10 6 H 0.000000 7 C 3.892057 0.000000 8 H 4.980220 1.101936 0.000000 9 C 3.943300 2.603519 2.968668 0.000000 10 H 4.566214 2.550184 2.657932 1.094696 0.000000 11 C 2.968647 3.250047 3.943294 1.352683 2.223213 12 H 2.657935 3.774641 4.566188 2.223213 2.768067 13 C 2.195391 2.541643 3.521438 3.385874 4.046856 14 H 2.558358 3.270139 4.208302 4.501485 5.103671 15 H 2.479356 3.317106 4.184943 3.440801 4.324668 16 C 3.521436 1.483627 2.195390 3.066743 3.487596 17 H 4.208347 2.102771 2.558330 4.150977 4.454402 18 H 4.184895 2.148863 2.479379 2.958255 3.519164 19 C 3.225242 3.985718 4.662064 2.304694 3.383503 20 C 4.662053 3.085420 3.225330 1.494533 2.269238 21 O 3.314483 4.997225 5.755822 3.507494 4.571061 22 O 5.755830 3.540196 3.314632 2.507620 2.930377 23 O 4.299593 3.899837 4.299652 2.354451 3.385096 11 12 13 14 15 11 C 0.000000 12 H 1.094695 0.000000 13 C 3.066770 3.487628 0.000000 14 H 4.151009 4.454436 1.127199 0.000000 15 H 2.958355 3.519262 1.124396 1.795901 0.000000 16 C 3.385837 4.046826 1.522177 2.164038 2.176765 17 H 4.501458 5.103664 2.164038 2.241843 2.888194 18 H 3.440704 4.324581 2.176767 2.888235 2.282286 19 C 1.494533 2.269238 3.030190 4.029005 2.381781 20 C 2.304693 3.383500 3.556108 4.618903 3.296409 21 O 2.507621 2.930377 3.494752 4.282673 2.624730 22 O 3.507493 4.571059 4.356802 5.320666 4.127614 23 O 2.354450 3.385094 3.368263 4.356011 2.687120 16 17 18 19 20 16 C 0.000000 17 H 1.127199 0.000000 18 H 1.124396 1.795897 0.000000 19 C 3.556057 4.618846 3.296310 0.000000 20 C 3.030193 4.028977 2.381714 2.275466 0.000000 21 O 4.356729 5.320585 4.127513 1.217844 3.405937 22 O 3.494797 4.282675 2.624727 3.405936 1.217844 23 O 3.368241 4.355959 2.687046 1.410505 1.410505 21 22 23 21 O 0.000000 22 O 4.446237 0.000000 23 O 2.240877 2.240877 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1773588 0.8365230 0.6553257 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6686753609 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000457 0.000000 0.000248 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.754707502732E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001092080 0.001105603 -0.001097380 2 1 0.000172708 0.000080347 -0.000072184 3 6 -0.001091728 -0.001105141 -0.001097586 4 1 0.000172788 -0.000080348 -0.000072203 5 6 -0.006091280 -0.001911489 0.005574348 6 1 -0.000905755 -0.000035134 0.000608756 7 6 -0.006091126 0.001911512 0.005574230 8 1 -0.000905672 0.000035207 0.000608750 9 6 0.004273974 0.004354386 -0.006685603 10 1 0.002025064 -0.002023206 0.001149212 11 6 0.004273972 -0.004354401 -0.006685156 12 1 0.002024747 0.002022698 0.001149057 13 6 -0.002225140 0.000091270 0.001655045 14 1 0.000120573 -0.000062562 0.000560509 15 1 0.000050793 0.000002065 -0.000325236 16 6 -0.002226134 -0.000091134 0.001655464 17 1 0.000120509 0.000062353 0.000560224 18 1 0.000050455 -0.000002005 -0.000325136 19 6 0.003078729 0.000292550 -0.002538971 20 6 0.003078787 -0.000292701 -0.002539008 21 8 0.000327676 -0.000271547 0.000465571 22 8 0.000327516 0.000271659 0.000465851 23 8 0.000530623 0.000000020 0.001411444 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685603 RMS 0.002370132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035627 at pt 25 Maximum DWI gradient std dev = 0.241259481 at pt 29 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26423 NET REACTION COORDINATE UP TO THIS POINT = 3.17043 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360579 -0.722322 -0.648228 2 1 0 -2.891893 -1.233594 -1.465522 3 6 0 -2.360568 0.722413 -0.648214 4 1 0 -2.891889 1.233711 -1.465487 5 6 0 -1.636691 -1.401460 0.264218 6 1 0 -1.516103 -2.495162 0.204930 7 6 0 -1.636653 1.401524 0.264232 8 1 0 -1.516050 2.495225 0.204960 9 6 0 0.393118 0.678102 -1.252019 10 1 0 -0.166457 1.376697 -1.864986 11 6 0 0.393073 -0.678068 -1.252034 12 1 0 -0.166542 -1.376614 -1.865023 13 6 0 -1.057742 -0.761015 1.470730 14 1 0 -1.663190 -1.121455 2.351487 15 1 0 -0.012112 -1.139790 1.642155 16 6 0 -1.057687 0.761053 1.470722 17 1 0 -1.663064 1.121543 2.351506 18 1 0 -0.012025 1.139757 1.642093 19 6 0 1.415475 -1.137592 -0.264032 20 6 0 1.415564 1.137535 -0.264021 21 8 0 1.818636 -2.223364 0.112873 22 8 0 1.818822 2.223271 0.112882 23 8 0 2.018548 -0.000055 0.312228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100756 0.000000 3 C 1.444735 2.185467 0.000000 4 H 2.185467 2.467305 1.100756 0.000000 5 C 1.348259 2.143761 2.422265 3.392864 0.000000 6 H 2.141024 2.504948 3.434206 4.311331 1.101926 7 C 2.422266 3.392863 1.348258 2.143760 2.802983 8 H 3.434205 4.311328 2.141023 2.504944 3.899003 9 C 3.147792 3.806765 2.819455 3.338493 3.277754 10 H 3.271170 3.794891 2.592826 2.758265 3.796480 11 C 2.819422 3.338441 3.147775 3.806762 2.634817 12 H 2.592776 2.758187 3.271130 3.794857 2.587590 13 C 2.487743 3.494140 2.896177 3.995547 1.483584 14 H 3.105471 4.011464 3.589483 4.650355 2.106133 15 H 3.306876 4.237876 3.772112 4.856342 2.146261 16 C 2.896183 3.995554 2.487745 3.494141 2.543100 17 H 3.589536 4.650418 3.105500 4.011487 3.274600 18 H 3.772083 4.856306 3.306862 4.237865 3.316001 19 C 3.818199 4.472831 4.226786 5.061616 3.108761 20 C 4.226812 5.061625 3.818259 4.472910 4.005221 21 O 4.505357 5.065576 5.169391 6.052407 3.554956 22 O 5.169449 6.052447 4.505457 5.065696 5.010205 23 O 4.541023 5.366045 4.541042 5.366082 3.914972 6 7 8 9 10 6 H 0.000000 7 C 3.899001 0.000000 8 H 4.990388 1.101926 0.000000 9 C 3.979627 2.634830 3.011586 0.000000 10 H 4.593190 2.587598 2.712413 1.084845 0.000000 11 C 3.011566 3.277736 3.979620 1.356170 2.216043 12 H 2.712411 3.796446 4.593162 2.216043 2.753311 13 C 2.195361 2.543098 3.523538 3.404323 4.060937 14 H 2.552726 3.274562 4.208278 4.522396 5.124414 15 H 2.482869 3.316033 4.188161 3.441683 4.319325 16 C 3.523536 1.483584 2.195359 3.086265 3.507172 17 H 4.208318 2.106133 2.552700 4.172519 4.481489 18 H 4.188117 2.146261 2.482889 2.958573 3.518465 19 C 3.264517 4.005204 4.691605 2.306096 3.374495 20 C 4.691596 3.108822 3.264602 1.494194 2.263422 21 O 3.347063 5.010164 5.778728 3.509065 4.562122 22 O 5.778738 3.555065 3.347210 2.506619 2.927453 23 O 4.327912 3.914999 4.327968 2.355587 3.377862 11 12 13 14 15 11 C 0.000000 12 H 1.084846 0.000000 13 C 3.086290 3.507199 0.000000 14 H 4.172550 4.481520 1.127926 0.000000 15 H 2.958664 3.518555 1.125254 1.797094 0.000000 16 C 3.404287 4.060905 1.522068 2.164767 2.176193 17 H 4.522367 5.124401 2.164765 2.242998 2.888329 18 H 3.441593 4.319243 2.176195 2.888367 2.279547 19 C 1.494195 2.263423 3.044341 4.039725 2.381503 20 C 2.306095 3.374495 3.568066 4.628461 3.295144 21 O 2.506619 2.927455 3.500827 4.283539 2.620014 22 O 3.509064 4.562122 4.361690 5.321932 4.123248 23 O 2.355586 3.377862 3.374129 4.355607 2.681656 16 17 18 19 20 16 C 0.000000 17 H 1.127925 0.000000 18 H 1.125253 1.797089 0.000000 19 C 3.568018 4.628405 3.295055 0.000000 20 C 3.044346 4.039702 2.381446 2.275127 0.000000 21 O 4.361620 5.321852 4.123156 1.217989 3.405900 22 O 3.500874 4.283547 2.620018 3.405900 1.217989 23 O 3.374109 4.355560 2.681592 1.410589 1.410589 21 22 23 21 O 0.000000 22 O 4.446635 0.000000 23 O 2.241162 2.241162 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1733810 0.8315984 0.6531373 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.1289868783 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000142 0.000000 0.000255 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.768060807168E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638552 -0.001392745 0.000618129 2 1 0.000237173 0.000131884 0.000373095 3 6 0.000638795 0.001392893 0.000617677 4 1 0.000237231 -0.000131899 0.000373041 5 6 -0.007172180 0.000013161 0.003293630 6 1 -0.000674835 0.000131415 0.000430405 7 6 -0.007171975 -0.000012710 0.003293506 8 1 -0.000674777 -0.000131388 0.000430368 9 6 0.007804855 -0.004577464 -0.003266439 10 1 -0.001927690 0.002530561 -0.002035333 11 6 0.007804234 0.004576351 -0.003266426 12 1 -0.001927366 -0.002529879 -0.002034938 13 6 -0.002223584 -0.000224730 0.001811805 14 1 0.000331484 0.000071147 -0.000028683 15 1 -0.000338965 0.000107805 -0.000194617 16 6 -0.002224897 0.000224292 0.001811814 17 1 0.000330941 -0.000071019 -0.000028131 18 1 -0.000338447 -0.000107576 -0.000194451 19 6 0.002545211 -0.000157268 -0.001495563 20 6 0.002545186 0.000157082 -0.001495609 21 8 0.000540434 0.000043909 0.000213332 22 8 0.000540205 -0.000043855 0.000213603 23 8 0.000480416 0.000000031 0.000559786 ------------------------------------------------------------------- Cartesian Forces: Max 0.007804855 RMS 0.002350366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000037625 Current lowest Hessian eigenvalue = 0.0001402018 Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000040113 at pt 24 Maximum DWI gradient std dev = 0.297931425 at pt 28 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 3.43476 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360869 -0.723240 -0.647156 2 1 0 -2.891962 -1.234173 -1.462844 3 6 0 -2.360857 0.723332 -0.647142 4 1 0 -2.891956 1.234289 -1.462811 5 6 0 -1.650874 -1.402358 0.273014 6 1 0 -1.538338 -2.497122 0.219774 7 6 0 -1.650836 1.402423 0.273028 8 1 0 -1.538284 2.497185 0.219803 9 6 0 0.407878 0.676243 -1.264985 10 1 0 -0.169189 1.383453 -1.867731 11 6 0 0.407832 -0.676211 -1.264999 12 1 0 -0.169273 -1.383369 -1.867768 13 6 0 -1.063516 -0.761043 1.474557 14 1 0 -1.660250 -1.121963 2.360079 15 1 0 -0.016379 -1.138867 1.636546 16 6 0 -1.063462 0.761080 1.474549 17 1 0 -1.660125 1.122050 2.360100 18 1 0 -0.016292 1.138835 1.636484 19 6 0 1.421685 -1.137593 -0.268134 20 6 0 1.421774 1.137536 -0.268124 21 8 0 1.819553 -2.223547 0.113421 22 8 0 1.819739 2.223455 0.113430 23 8 0 2.019682 -0.000055 0.313610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099299 0.000000 3 C 1.446572 2.186153 0.000000 4 H 2.186153 2.468462 1.099299 0.000000 5 C 1.346108 2.140511 2.422668 3.391944 0.000000 6 H 2.138874 2.501707 3.435026 4.311241 1.101819 7 C 2.422669 3.391943 1.346108 2.140511 2.804781 8 H 3.435026 4.311239 2.138873 2.501705 3.901531 9 C 3.163262 3.818086 2.837225 3.352529 3.305220 10 H 3.275885 3.798604 2.594033 2.756749 3.812994 11 C 2.837190 3.352477 3.163244 3.818081 2.670401 12 H 2.593984 2.756674 3.275845 3.798569 2.603545 13 C 2.487211 3.492190 2.896217 3.994080 1.483234 14 H 3.113408 4.018015 3.597130 4.656556 2.105837 15 H 3.299193 4.228981 3.765580 4.848384 2.144813 16 C 2.896222 3.994086 2.487214 3.492192 2.543463 17 H 3.597183 4.656620 3.113440 4.018041 3.275462 18 H 3.765551 4.848348 3.299179 4.228970 3.314902 19 C 3.824011 4.477076 4.232531 5.065627 3.131063 20 C 4.232557 5.065636 3.824071 4.477154 4.023065 21 O 4.506143 5.065752 5.170917 6.053053 3.569830 22 O 5.170975 6.053094 4.506243 5.065872 5.021667 23 O 4.542609 5.366850 4.542627 5.366886 3.929514 6 7 8 9 10 6 H 0.000000 7 C 3.901530 0.000000 8 H 4.994307 1.101819 0.000000 9 C 4.007806 2.670416 3.050897 0.000000 10 H 4.614229 2.603553 2.733609 1.093826 0.000000 11 C 3.050876 3.305202 4.007799 1.352454 2.222264 12 H 2.733608 3.812961 4.614201 2.222263 2.766823 13 C 2.194062 2.543462 3.523615 3.425767 4.070574 14 H 2.546925 3.275423 4.206411 4.544424 5.135635 15 H 2.483638 3.314933 4.188583 3.448695 4.320348 16 C 3.523613 1.483234 2.194061 3.110802 3.515382 17 H 4.206451 2.105841 2.546902 4.197216 4.490632 18 H 4.188541 2.144814 2.483659 2.968575 3.516069 19 C 3.293647 4.023048 4.712867 2.304673 3.383085 20 C 4.712859 3.131125 3.293731 1.494827 2.269446 21 O 3.370695 5.021626 5.794109 3.507365 4.570614 22 O 5.794120 3.569938 3.370840 2.507438 2.930263 23 O 4.347833 3.929541 4.347888 2.355261 3.385779 11 12 13 14 15 11 C 0.000000 12 H 1.093825 0.000000 13 C 3.110825 3.515408 0.000000 14 H 4.197243 4.490660 1.127166 0.000000 15 H 2.968664 3.516159 1.124939 1.796134 0.000000 16 C 3.425732 4.070543 1.522123 2.164756 2.175414 17 H 4.544396 5.135624 2.164756 2.244014 2.887417 18 H 3.448605 4.320266 2.175416 2.887455 2.277701 19 C 1.494828 2.269445 3.058592 4.050440 2.386595 20 C 2.304672 3.383084 3.580251 4.638065 3.298190 21 O 2.507438 2.930262 3.507662 4.286022 2.620513 22 O 3.507365 4.570612 4.367270 5.324432 4.122671 23 O 2.355260 3.385778 3.381273 4.357592 2.681902 16 17 18 19 20 16 C 0.000000 17 H 1.127167 0.000000 18 H 1.124939 1.796132 0.000000 19 C 3.580204 4.638012 3.298101 0.000000 20 C 3.058599 4.050420 2.386538 2.275129 0.000000 21 O 4.367201 5.324354 4.122579 1.217858 3.405977 22 O 3.507711 4.286032 2.620516 3.405977 1.217858 23 O 3.381255 4.357548 2.681838 1.410680 1.410681 21 22 23 21 O 0.000000 22 O 4.447001 0.000000 23 O 2.241438 2.241438 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1699904 0.8265408 0.6508618 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.6022199886 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000411 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.780933092481E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298791 0.000662136 0.000309741 2 1 -0.000135259 -0.000165299 -0.000548181 3 6 -0.000298499 -0.000661867 0.000309603 4 1 -0.000135214 0.000165328 -0.000548249 5 6 -0.005532802 -0.000816108 0.003916528 6 1 -0.000712555 -0.000066024 0.000458889 7 6 -0.005532660 0.000816185 0.003916641 8 1 -0.000712512 0.000066057 0.000458901 9 6 0.003671956 0.002616434 -0.005392534 10 1 0.001717658 -0.001634478 0.000868800 11 6 0.003672120 -0.002616305 -0.005392068 12 1 0.001717288 0.001633911 0.000868583 13 6 -0.002220764 0.000095252 0.001742982 14 1 0.000077675 -0.000009245 0.000320115 15 1 -0.000039119 0.000005656 -0.000217516 16 6 -0.002221295 -0.000094819 0.001743489 17 1 0.000077828 0.000009015 0.000319555 18 1 -0.000039776 -0.000005746 -0.000217414 19 6 0.002679807 0.000072650 -0.001960543 20 6 0.002679908 -0.000072742 -0.001960579 21 8 0.000516897 0.000032534 0.000196375 22 8 0.000516639 -0.000032544 0.000196623 23 8 0.000551468 0.000000019 0.000610257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005532802 RMS 0.001895104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000024902 at pt 25 Maximum DWI gradient std dev = 0.223271775 at pt 29 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26479 NET REACTION COORDINATE UP TO THIS POINT = 3.69954 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361703 -0.723238 -0.646840 2 1 0 -2.886974 -1.232925 -1.469686 3 6 0 -2.361691 0.723331 -0.646827 4 1 0 -2.886965 1.233042 -1.469655 5 6 0 -1.665778 -1.403884 0.282560 6 1 0 -1.564407 -2.500104 0.236510 7 6 0 -1.665740 1.403949 0.282574 8 1 0 -1.564351 2.500168 0.236539 9 6 0 0.419847 0.676809 -1.275386 10 1 0 -0.152153 1.378544 -1.878018 11 6 0 0.419801 -0.676777 -1.275400 12 1 0 -0.152242 -1.378462 -1.878051 13 6 0 -1.069605 -0.760997 1.479151 14 1 0 -1.656685 -1.122182 2.370882 15 1 0 -0.020027 -1.138164 1.629307 16 6 0 -1.069554 0.761034 1.479144 17 1 0 -1.656568 1.122265 2.370899 18 1 0 -0.019946 1.138135 1.629252 19 6 0 1.428269 -1.137468 -0.272752 20 6 0 1.428358 1.137410 -0.272741 21 8 0 1.821027 -2.223512 0.113638 22 8 0 1.821212 2.223420 0.113647 23 8 0 2.021062 -0.000055 0.314316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101256 0.000000 3 C 1.446570 2.186311 0.000000 4 H 2.186311 2.465967 1.101256 0.000000 5 C 1.345873 2.142641 2.423448 3.393366 0.000000 6 H 2.138513 2.503203 3.436056 4.312370 1.101860 7 C 2.423448 3.393366 1.345873 2.142641 2.807833 8 H 3.436056 4.312368 2.138512 2.503201 3.905640 9 C 3.176827 3.823598 2.852053 3.358890 3.332614 10 H 3.288677 3.803386 2.612890 2.768958 3.834196 11 C 2.852020 3.358840 3.176808 3.823591 2.702881 12 H 2.612838 2.768881 3.288635 3.803348 2.638120 13 C 2.488128 3.495881 2.896981 3.996805 1.483427 14 H 3.124557 4.034332 3.606871 4.670160 2.107256 15 H 3.291878 4.222809 3.758901 4.842057 2.143090 16 C 2.896985 3.996809 2.488130 3.495882 2.544439 17 H 3.606916 4.670215 3.124582 4.034353 3.277602 18 H 3.758873 4.842023 3.291863 4.222799 3.314242 19 C 3.830851 4.479183 4.238668 5.066867 3.154755 20 C 4.238694 5.066878 3.830911 4.479259 4.042303 21 O 4.508257 5.064923 5.172748 6.051427 3.585824 22 O 5.172806 6.051469 4.508355 5.065040 5.034379 23 O 4.544827 5.365766 4.544845 5.365801 3.945192 6 7 8 9 10 6 H 0.000000 7 C 3.905639 0.000000 8 H 5.000272 1.101860 0.000000 9 C 4.039291 2.702896 3.089919 0.000000 10 H 4.637844 2.638133 2.779153 1.087557 0.000000 11 C 3.089898 3.332595 4.039282 1.353586 2.216895 12 H 2.779147 3.834161 4.637814 2.216896 2.757006 13 C 2.193965 2.544438 3.524777 3.445755 4.085331 14 H 2.542191 3.277568 4.205397 4.565482 5.154648 15 H 2.485936 3.314272 4.190727 3.453239 4.318865 16 C 3.524776 1.483427 2.193964 3.132547 3.534611 17 H 4.205433 2.107257 2.542167 4.219636 4.514669 18 H 4.190689 2.143090 2.485954 2.973746 3.517984 19 C 3.327497 4.042286 4.737884 2.305166 3.377118 20 C 4.737878 3.154815 3.327579 1.494839 2.265628 21 O 3.398935 5.034337 5.812834 3.507785 4.564530 22 O 5.812847 3.585931 3.399078 2.507039 2.928262 23 O 4.371715 3.945218 4.371768 2.355672 3.380788 11 12 13 14 15 11 C 0.000000 12 H 1.087558 0.000000 13 C 3.132567 3.534632 0.000000 14 H 4.219663 4.514694 1.127077 0.000000 15 H 2.973827 3.518065 1.125352 1.796897 0.000000 16 C 3.445721 4.085299 1.522031 2.164815 2.175088 17 H 4.565453 5.154630 2.164813 2.244447 2.887519 18 H 3.453156 4.318788 2.175089 2.887552 2.276298 19 C 1.494840 2.265629 3.074129 4.062755 2.390688 20 C 2.305166 3.377119 3.593452 4.648870 3.300582 21 O 2.507039 2.928262 3.515584 4.289821 2.620060 22 O 3.507784 4.564530 4.373576 5.327657 4.121605 23 O 2.355671 3.380788 3.389409 4.360557 2.681517 16 17 18 19 20 16 C 0.000000 17 H 1.127076 0.000000 18 H 1.125350 1.796893 0.000000 19 C 3.593407 4.648817 3.300502 0.000000 20 C 3.074138 4.062737 2.390641 2.274878 0.000000 21 O 4.373509 5.327581 4.121521 1.217804 3.405771 22 O 3.515634 4.289835 2.620070 3.405771 1.217804 23 O 3.389394 4.360516 2.681464 1.410589 1.410589 21 22 23 21 O 0.000000 22 O 4.446932 0.000000 23 O 2.241439 2.241439 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1665156 0.8212398 0.6484701 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0600865737 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000260 0.000000 0.000183 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.792430606367E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464697 -0.000254886 -0.000367902 2 1 0.000378206 0.000256203 0.000627778 3 6 -0.000464487 0.000255123 -0.000368271 4 1 0.000378311 -0.000256261 0.000627842 5 6 -0.005119274 -0.000370530 0.003199553 6 1 -0.000645377 0.000002763 0.000415098 7 6 -0.005119243 0.000370880 0.003199288 8 1 -0.000645318 -0.000002774 0.000415074 9 6 0.005845721 -0.001843405 -0.003143608 10 1 -0.000795082 0.001272849 -0.001200872 11 6 0.005845041 0.001842436 -0.003143644 12 1 -0.000794724 -0.001272266 -0.001200485 13 6 -0.002362278 -0.000075402 0.001574802 14 1 0.000112668 -0.000013952 0.000267349 15 1 -0.000201247 0.000053657 -0.000173845 16 6 -0.002363222 0.000075032 0.001574733 17 1 0.000112203 0.000014048 0.000267923 18 1 -0.000200697 -0.000053398 -0.000173745 19 6 0.002197098 -0.000033113 -0.001421042 20 6 0.002197052 0.000032968 -0.001421091 21 8 0.000704441 0.000009308 0.000092244 22 8 0.000704194 -0.000009276 0.000092513 23 8 0.000700711 -0.000000002 0.000260310 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845721 RMS 0.001746105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011077 at pt 30 Maximum DWI gradient std dev = 0.200711490 at pt 29 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26505 NET REACTION COORDINATE UP TO THIS POINT = 3.96459 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362574 -0.723354 -0.646469 2 1 0 -2.887070 -1.233825 -1.466472 3 6 0 -2.362562 0.723447 -0.646456 4 1 0 -2.887061 1.233942 -1.466442 5 6 0 -1.679390 -1.404809 0.291499 6 1 0 -1.587321 -2.502161 0.251535 7 6 0 -1.679352 1.404875 0.291513 8 1 0 -1.587264 2.502225 0.251564 9 6 0 0.433888 0.676137 -1.287366 10 1 0 -0.147055 1.381652 -1.884930 11 6 0 0.433841 -0.676107 -1.287379 12 1 0 -0.147141 -1.381570 -1.884963 13 6 0 -1.076557 -0.761000 1.483754 14 1 0 -1.654584 -1.122985 2.381077 15 1 0 -0.024903 -1.136990 1.623847 16 6 0 -1.076508 0.761037 1.483748 17 1 0 -1.654469 1.123066 2.381097 18 1 0 -0.024823 1.136963 1.623791 19 6 0 1.434747 -1.137465 -0.277131 20 6 0 1.434837 1.137407 -0.277121 21 8 0 1.822496 -2.223615 0.113916 22 8 0 1.822681 2.223523 0.113926 23 8 0 2.022657 -0.000055 0.315041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099128 0.000000 3 C 1.446801 2.185967 0.000000 4 H 2.185966 2.467767 1.099127 0.000000 5 C 1.345699 2.139670 2.424038 3.392909 0.000000 6 H 2.138126 2.499915 3.436850 4.312683 1.101932 7 C 2.424038 3.392909 1.345699 2.139670 2.809685 8 H 3.436849 4.312681 2.138125 2.499912 3.908325 9 C 3.192103 3.835204 2.869344 3.372227 3.359925 10 H 3.297479 3.810973 2.622122 2.775713 3.853474 11 C 2.869309 3.372176 3.192084 3.835197 2.736715 12 H 2.622072 2.775639 3.297436 3.810935 2.661825 13 C 2.488596 3.493616 2.897445 3.995169 1.483028 14 H 3.134803 4.041651 3.616145 4.677340 2.108644 15 H 3.284834 4.213247 3.752353 4.833544 2.141076 16 C 2.897449 3.995173 2.488597 3.493617 2.544763 17 H 3.616191 4.677395 3.134831 4.041674 3.279816 18 H 3.752325 4.833510 3.284820 4.213235 3.312582 19 C 3.837649 4.483517 4.244874 5.071100 3.176896 20 C 4.244901 5.071112 3.837708 4.483592 4.060123 21 O 4.510409 5.065306 5.174751 6.052450 3.600720 22 O 5.174809 6.052493 4.510506 5.065422 5.045873 23 O 4.547298 5.366693 4.547315 5.366727 3.959677 6 7 8 9 10 6 H 0.000000 7 C 3.908324 0.000000 8 H 5.004386 1.101932 0.000000 9 C 4.068793 2.736732 3.128571 0.000000 10 H 4.660778 2.661837 2.809714 1.091938 0.000000 11 C 3.128550 3.359906 4.068784 1.352244 2.220108 12 H 2.809709 3.853439 4.660748 2.220107 2.763223 13 C 2.193373 2.544762 3.525301 3.467840 4.099142 14 H 2.538031 3.279782 4.204938 4.588685 5.171525 15 H 2.487585 3.312611 4.191422 3.460214 4.320879 16 C 3.525300 1.483028 2.193373 3.157147 3.549230 17 H 4.204975 2.108647 2.538012 4.244832 4.531903 18 H 4.191385 2.141076 2.487603 2.982886 3.519366 19 C 3.357794 4.060107 4.760191 2.304658 3.381282 20 C 4.760186 3.176957 3.357875 1.495080 2.268719 21 O 3.423942 5.045832 5.829149 3.507190 4.568639 22 O 5.829163 3.600827 3.424083 2.507343 2.929851 23 O 4.392779 3.959704 4.392831 2.355660 3.384765 11 12 13 14 15 11 C 0.000000 12 H 1.091936 0.000000 13 C 3.157164 3.549250 0.000000 14 H 4.244854 4.531925 1.127092 0.000000 15 H 2.982967 3.519447 1.125598 1.797068 0.000000 16 C 3.467806 4.099110 1.522037 2.165389 2.174399 17 H 4.588657 5.171509 2.165389 2.246051 2.887346 18 H 3.460130 4.320801 2.174400 2.887380 2.273953 19 C 1.495081 2.268718 3.090161 4.075567 2.396726 20 C 2.304657 3.381280 3.607177 4.660462 3.304149 21 O 2.507343 2.929851 3.524232 4.294356 2.621742 22 O 3.507190 4.568638 4.380569 5.332022 4.121465 23 O 2.355659 3.384763 3.398538 4.364812 2.682927 16 17 18 19 20 16 C 0.000000 17 H 1.127093 0.000000 18 H 1.125599 1.797067 0.000000 19 C 3.607133 4.660411 3.304069 0.000000 20 C 3.090172 4.075553 2.396679 2.274872 0.000000 21 O 4.380504 5.331948 4.121383 1.217780 3.405827 22 O 3.524284 4.294373 2.621751 3.405827 1.217780 23 O 3.398524 4.364773 2.682874 1.410676 1.410677 21 22 23 21 O 0.000000 22 O 4.447137 0.000000 23 O 2.241592 2.241592 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1630774 0.8158836 0.6460171 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5019673067 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000326 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.802992238008E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015836 -0.000055026 0.001131705 2 1 -0.000188222 -0.000215334 -0.000647413 3 6 -0.000015628 0.000055119 0.001131715 4 1 -0.000188248 0.000215425 -0.000647612 5 6 -0.004760314 -0.000184823 0.002614803 6 1 -0.000659785 0.000035574 0.000411264 7 6 -0.004760154 0.000184882 0.002615021 8 1 -0.000659774 -0.000035490 0.000411277 9 6 0.003661269 0.000874819 -0.004025543 10 1 0.001005073 -0.000755566 0.000201779 11 6 0.003661808 -0.000874397 -0.004024990 12 1 0.001004421 0.000754789 0.000201384 13 6 -0.002183516 -0.000001558 0.001718529 14 1 0.000094510 0.000029127 0.000128865 15 1 -0.000197929 0.000048638 -0.000143339 16 6 -0.002183787 0.000001997 0.001718940 17 1 0.000094656 -0.000029311 0.000128333 18 1 -0.000198521 -0.000048733 -0.000143242 19 6 0.002198430 -0.000008886 -0.001479052 20 6 0.002198529 0.000008810 -0.001479052 21 8 0.000696720 0.000101354 0.000018769 22 8 0.000696423 -0.000101428 0.000018979 23 8 0.000699873 0.000000019 0.000138878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760314 RMS 0.001518007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006205 at pt 23 Maximum DWI gradient std dev = 0.146006887 at pt 58 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 4.22967 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364073 -0.723685 -0.644775 2 1 0 -2.882656 -1.232504 -1.472586 3 6 0 -2.364059 0.723779 -0.644763 4 1 0 -2.882644 1.232621 -1.472560 5 6 0 -1.693623 -1.405547 0.300060 6 1 0 -1.612399 -2.504058 0.267205 7 6 0 -1.693584 1.405614 0.300074 8 1 0 -1.612341 2.504124 0.267234 9 6 0 0.446799 0.676040 -1.298212 10 1 0 -0.131263 1.379020 -1.896021 11 6 0 0.446753 -0.676010 -1.298225 12 1 0 -0.131358 -1.378942 -1.896048 13 6 0 -1.083591 -0.760973 1.488532 14 1 0 -1.653544 -1.123329 2.390034 15 1 0 -0.030498 -1.136249 1.618729 16 6 0 -1.083543 0.761011 1.488526 17 1 0 -1.653435 1.123409 2.390049 18 1 0 -0.030424 1.136224 1.618679 19 6 0 1.441212 -1.137401 -0.281310 20 6 0 1.441301 1.137343 -0.281299 21 8 0 1.824434 -2.223501 0.113879 22 8 0 1.824619 2.223408 0.113890 23 8 0 2.024567 -0.000055 0.315168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101407 0.000000 3 C 1.447465 2.186613 0.000000 4 H 2.186614 2.465125 1.101407 0.000000 5 C 1.344303 2.141499 2.424089 3.393506 0.000000 6 H 2.136925 2.501455 3.437385 4.313128 1.102000 7 C 2.424089 3.393506 1.344303 2.141500 2.811161 8 H 3.437385 4.313127 2.136924 2.501454 3.910654 9 C 3.207369 3.841643 2.886209 3.380144 3.386575 10 H 3.312465 3.817004 2.642039 2.787625 3.875249 11 C 2.886176 3.380097 3.207349 3.841634 2.769106 12 H 2.641981 2.787545 3.312418 3.816960 2.695232 13 C 2.488377 3.496741 2.897419 3.997383 1.483267 14 H 3.142392 4.054932 3.623069 4.688370 2.109323 15 H 3.277076 4.207173 3.745478 4.827251 2.139484 16 C 2.897422 3.997386 2.488379 3.496743 2.545314 17 H 3.623108 4.688417 3.142414 4.054951 3.281049 18 H 3.745451 4.827217 3.277062 4.207162 3.311433 19 C 3.844927 4.485981 4.251609 5.072654 3.199545 20 C 4.251636 5.072667 3.844985 4.486055 4.078237 21 O 4.513158 5.065141 5.177400 6.051294 3.616689 22 O 5.177458 6.051337 4.513254 5.065255 5.057866 23 O 4.550307 5.366175 4.550324 5.366208 3.974994 6 7 8 9 10 6 H 0.000000 7 C 3.910653 0.000000 8 H 5.008182 1.102000 0.000000 9 C 4.099250 2.769122 3.167424 0.000000 10 H 4.685254 2.695252 2.852915 1.088904 0.000000 11 C 3.167402 3.386555 4.099241 1.352050 2.216892 12 H 2.852900 3.875210 4.685222 2.216895 2.757962 13 C 2.193086 2.545314 3.525904 3.488989 4.116029 14 H 2.532688 3.281019 4.203140 4.610025 5.191277 15 H 2.489966 3.311460 4.192980 3.467095 4.323216 16 C 3.525903 1.483267 2.193085 3.180421 3.569864 17 H 4.203173 2.109324 2.532667 4.267832 4.555517 18 H 4.192945 2.139484 2.489983 2.991282 3.524519 19 C 3.390157 4.078220 4.783909 2.304672 3.378216 20 C 4.783905 3.199604 3.390238 1.495308 2.266868 21 O 3.451673 5.057824 5.846826 3.507024 4.565370 22 O 5.846840 3.616794 3.451812 2.507343 2.928857 23 O 4.415864 3.975019 4.415915 2.355727 3.382130 11 12 13 14 15 11 C 0.000000 12 H 1.088907 0.000000 13 C 3.180437 3.569876 0.000000 14 H 4.267856 4.555534 1.126434 0.000000 15 H 2.991355 3.524590 1.125516 1.797041 0.000000 16 C 3.488956 4.115993 1.521984 2.165261 2.173811 17 H 4.609995 5.191253 2.165260 2.246737 2.887025 18 H 3.467018 4.323142 2.173811 2.887055 2.272473 19 C 1.495308 2.266870 3.106230 4.088250 2.403348 20 C 2.304672 3.378218 3.620909 4.671694 3.308402 21 O 2.507343 2.928858 3.533449 4.299720 2.624398 22 O 3.507023 4.565372 4.387921 5.336581 4.122293 23 O 2.355727 3.382132 3.408287 4.369818 2.685796 16 17 18 19 20 16 C 0.000000 17 H 1.126433 0.000000 18 H 1.125515 1.797037 0.000000 19 C 3.620867 4.671644 3.308329 0.000000 20 C 3.106243 4.088238 2.403309 2.274743 0.000000 21 O 4.387858 5.336509 4.122217 1.217640 3.405617 22 O 3.533501 4.299739 2.624412 3.405616 1.217640 23 O 3.408275 4.369783 2.685751 1.410548 1.410548 21 22 23 21 O 0.000000 22 O 4.446909 0.000000 23 O 2.241491 2.241491 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1599548 0.8104141 0.6434854 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.9563351954 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000265 0.000000 0.000112 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.812676272797E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001015795 0.000228947 -0.000967895 2 1 0.000366078 0.000298733 0.000708135 3 6 -0.001015655 -0.000228660 -0.000968318 4 1 0.000366233 -0.000298861 0.000708361 5 6 -0.003859967 -0.000755360 0.003161464 6 1 -0.000528135 0.000054381 0.000348296 7 6 -0.003860045 0.000755685 0.003161255 8 1 -0.000528057 -0.000054441 0.000348254 9 6 0.004617791 -0.000525384 -0.002780809 10 1 -0.000229966 0.000669603 -0.000816638 11 6 0.004616198 0.000523625 -0.002781301 12 1 -0.000228806 -0.000668197 -0.000815689 13 6 -0.002320014 0.000021716 0.001350564 14 1 -0.000048151 -0.000058451 0.000390903 15 1 -0.000059256 -0.000004035 -0.000125635 16 6 -0.002320666 -0.000021981 0.001350439 17 1 -0.000048515 0.000058549 0.000391422 18 1 -0.000058798 0.000004235 -0.000125569 19 6 0.001848082 0.000090370 -0.001333603 20 6 0.001847972 -0.000090533 -0.001333714 21 8 0.000815915 -0.000060494 0.000016533 22 8 0.000815696 0.000060585 0.000016829 23 8 0.000827861 -0.000000033 0.000096718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004617791 RMS 0.001451750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004597 at pt 30 Maximum DWI gradient std dev = 0.159808360 at pt 29 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26515 NET REACTION COORDINATE UP TO THIS POINT = 4.49482 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365304 -0.723480 -0.645022 2 1 0 -2.883519 -1.233546 -1.468910 3 6 0 -2.365291 0.723574 -0.645010 4 1 0 -2.883507 1.233664 -1.468882 5 6 0 -1.707034 -1.406637 0.309225 6 1 0 -1.635121 -2.505795 0.282182 7 6 0 -1.706996 1.406704 0.309240 8 1 0 -1.635062 2.505861 0.282211 9 6 0 0.460306 0.675976 -1.309300 10 1 0 -0.121475 1.380539 -1.905692 11 6 0 0.460258 -0.675948 -1.309311 12 1 0 -0.121558 -1.380455 -1.905724 13 6 0 -1.091429 -0.760963 1.493717 14 1 0 -1.652695 -1.124136 2.400991 15 1 0 -0.036001 -1.135095 1.613895 16 6 0 -1.091382 0.761002 1.493711 17 1 0 -1.652587 1.124214 2.401009 18 1 0 -0.035926 1.135071 1.613844 19 6 0 1.447746 -1.137374 -0.285766 20 6 0 1.447836 1.137316 -0.285757 21 8 0 1.826451 -2.223530 0.113852 22 8 0 1.826635 2.223438 0.113864 23 8 0 2.026638 -0.000055 0.315338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098866 0.000000 3 C 1.447054 2.185793 0.000000 4 H 2.185793 2.467210 1.098865 0.000000 5 C 1.345590 2.139122 2.425215 3.393662 0.000000 6 H 2.137644 2.498687 3.438264 4.313728 1.101840 7 C 2.425216 3.393663 1.345590 2.139121 2.813342 8 H 3.438264 4.313727 2.137644 2.498685 3.913254 9 C 3.222393 3.853948 2.903024 3.393754 3.413835 10 H 3.324297 3.827937 2.656244 2.800213 3.897205 11 C 2.902988 3.393704 3.222372 3.853938 2.801914 12 H 2.656197 2.800146 3.324256 3.827899 2.724045 13 C 2.489652 3.494578 2.898401 3.995882 1.482863 14 H 3.153812 4.062392 3.633173 4.695746 2.111455 15 H 3.270747 4.197826 3.739371 4.819006 2.137347 16 C 2.898403 3.995885 2.489653 3.494578 2.545720 17 H 3.633214 4.695796 3.153837 4.062413 3.283859 18 H 3.739344 4.818973 3.270733 4.197813 3.309821 19 C 3.852237 4.490984 4.258103 5.077533 3.221670 20 C 4.258130 5.077546 3.852295 4.491057 4.096206 21 O 4.516288 5.066460 5.179961 6.053176 3.631942 22 O 5.180018 6.053219 4.516383 5.066574 5.069756 23 O 4.553548 5.367931 4.553565 5.367963 3.989840 6 7 8 9 10 6 H 0.000000 7 C 3.913254 0.000000 8 H 5.011657 1.101840 0.000000 9 C 4.128838 2.801934 3.204989 0.000000 10 H 4.709725 2.724057 2.888635 1.091129 0.000000 11 C 3.204966 3.413816 4.128828 1.351924 2.218833 12 H 2.888633 3.897171 4.709693 2.218828 2.760994 13 C 2.192683 2.545720 3.526390 3.511350 4.133137 14 H 2.529554 3.283827 4.203144 4.633728 5.212058 15 H 2.491880 3.309848 4.193678 3.474387 4.327033 16 C 3.526389 1.482864 2.192682 3.204971 3.588940 17 H 4.203177 2.111459 2.529538 4.293207 4.577955 18 H 4.193645 2.137347 2.491896 3.000298 3.529123 19 C 3.420412 4.096190 4.806191 2.304539 3.380311 20 C 4.806187 3.221732 3.420491 1.495222 2.268498 21 O 3.477138 5.069717 5.863238 3.506972 4.567525 22 O 5.863253 3.632048 3.477276 2.507367 2.929883 23 O 4.437152 3.989867 4.437202 2.355815 3.384288 11 12 13 14 15 11 C 0.000000 12 H 1.091123 0.000000 13 C 3.204984 3.588958 0.000000 14 H 4.293225 4.577977 1.126970 0.000000 15 H 3.000370 3.529198 1.126209 1.798149 0.000000 16 C 3.511317 4.133105 1.521965 2.166096 2.173351 17 H 4.633699 5.212040 2.166096 2.248350 2.887451 18 H 3.474309 4.326958 2.173353 2.887483 2.270166 19 C 1.495223 2.268495 3.123404 4.102630 2.410441 20 C 2.304539 3.380305 3.635636 4.684663 3.312747 21 O 2.507367 2.929881 3.543607 4.306289 2.627460 22 O 3.506972 4.567520 4.396105 5.342559 4.123014 23 O 2.355815 3.384283 3.419050 4.376185 2.688688 16 17 18 19 20 16 C 0.000000 17 H 1.126970 0.000000 18 H 1.126209 1.798148 0.000000 19 C 3.635594 4.684614 3.312675 0.000000 20 C 3.123419 4.102621 2.410402 2.274690 0.000000 21 O 4.396043 5.342488 4.122939 1.217722 3.405631 22 O 3.543659 4.306310 2.627473 3.405631 1.217722 23 O 3.419038 4.376151 2.688643 1.410652 1.410652 21 22 23 21 O 0.000000 22 O 4.446968 0.000000 23 O 2.241543 2.241543 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1565116 0.8048371 0.6408605 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3705760484 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000350 0.000000 0.000271 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.821605243358E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307590 -0.000549599 0.002009638 2 1 -0.000252393 -0.000290395 -0.000779889 3 6 0.000307752 0.000549630 0.002009969 4 1 -0.000252515 0.000290576 -0.000780246 5 6 -0.004337343 0.000492936 0.001508021 6 1 -0.000555082 0.000009262 0.000324056 7 6 -0.004337111 -0.000493056 0.001508090 8 1 -0.000555134 -0.000009079 0.000324107 9 6 0.003387095 -0.000012902 -0.003239106 10 1 0.000671930 -0.000368947 -0.000076828 11 6 0.003389945 0.000015541 -0.003237538 12 1 0.000669316 0.000366042 -0.000078634 13 6 -0.002046037 -0.000067109 0.001619319 14 1 0.000106088 0.000061112 -0.000046095 15 1 -0.000305689 0.000076909 -0.000068499 16 6 -0.002046239 0.000067574 0.001619769 17 1 0.000106293 -0.000061307 -0.000046673 18 1 -0.000306246 -0.000077003 -0.000068443 19 6 0.001876366 -0.000101740 -0.001079126 20 6 0.001876606 0.000101764 -0.001078981 21 8 0.000768998 0.000161860 -0.000116544 22 8 0.000768632 -0.000162124 -0.000116443 23 8 0.000757178 0.000000054 -0.000109922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337343 RMS 0.001341096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004992 at pt 23 Maximum DWI gradient std dev = 0.154170721 at pt 58 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26499 NET REACTION COORDINATE UP TO THIS POINT = 4.75981 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367657 -0.724086 -0.641698 2 1 0 -2.879443 -1.232039 -1.474745 3 6 0 -2.367643 0.724181 -0.641687 4 1 0 -2.879428 1.232157 -1.474721 5 6 0 -1.720650 -1.406637 0.316713 6 1 0 -1.659601 -2.506917 0.296791 7 6 0 -1.720609 1.406704 0.316725 8 1 0 -1.659540 2.506984 0.296820 9 6 0 0.473795 0.675508 -1.320470 10 1 0 -0.104524 1.378858 -1.918644 11 6 0 0.473750 -0.675480 -1.320482 12 1 0 -0.104640 -1.378791 -1.918659 13 6 0 -1.099037 -0.760948 1.498427 14 1 0 -1.653726 -1.124456 2.408258 15 1 0 -0.043081 -1.134473 1.610520 16 6 0 -1.098991 0.760987 1.498421 17 1 0 -1.653625 1.124533 2.408270 18 1 0 -0.043011 1.134452 1.610474 19 6 0 1.454048 -1.137359 -0.289461 20 6 0 1.454137 1.137300 -0.289450 21 8 0 1.828773 -2.223382 0.113592 22 8 0 1.828956 2.223289 0.113604 23 8 0 2.028915 -0.000055 0.315170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101775 0.000000 3 C 1.448267 2.186944 0.000000 4 H 2.186944 2.464196 1.101776 0.000000 5 C 1.342775 2.140703 2.424359 3.393411 0.000000 6 H 2.135555 2.500335 3.438323 4.313573 1.102152 7 C 2.424359 3.393410 1.342775 2.140703 2.813342 8 H 3.438323 4.313572 2.135554 2.500334 3.914149 9 C 3.239360 3.860926 2.921795 3.402611 3.439664 10 H 3.342864 3.835885 2.679726 2.814016 3.920162 11 C 2.921764 3.402567 3.239341 3.860916 2.833794 12 H 2.679649 2.813917 3.342803 3.835829 2.758469 13 C 2.488150 3.497360 2.897423 3.997733 1.483161 14 H 3.157883 4.073288 3.637211 4.704626 2.111555 15 H 3.262600 4.192056 3.732374 4.812953 2.135942 16 C 2.897424 3.997735 2.488151 3.497361 2.545877 17 H 3.637243 4.704665 3.157901 4.073303 3.284193 18 H 3.732348 4.812921 3.262586 4.192045 3.308387 19 C 3.860091 4.493664 4.265527 5.079219 3.243250 20 C 4.265554 5.079234 3.860148 4.493735 4.113190 21 O 4.519776 5.066841 5.183482 6.052326 3.647840 22 O 5.183539 6.052369 4.519871 5.066952 5.081076 23 O 4.557375 5.367827 4.557391 5.367857 4.004712 6 7 8 9 10 6 H 0.000000 7 C 3.914148 0.000000 8 H 5.013902 1.102153 0.000000 9 C 4.158695 2.833808 3.243616 0.000000 10 H 4.735575 2.758511 2.932409 1.089480 0.000000 11 C 3.243597 3.439644 4.158686 1.350988 2.216417 12 H 2.932369 3.920113 4.735537 2.216431 2.757650 13 C 2.192389 2.545877 3.526671 3.533183 4.152614 14 H 2.523792 3.284168 4.200662 4.655065 5.233421 15 H 2.494519 3.308412 4.195111 3.483373 4.333083 16 C 3.526670 1.483160 2.192388 3.229104 3.612072 17 H 4.200691 2.111556 2.523773 4.316369 4.602888 18 H 4.195080 2.135941 2.494534 3.011337 3.538106 19 C 3.451694 4.113171 4.829016 2.304423 3.378570 20 C 4.829013 3.243307 3.451772 1.495769 2.267608 21 O 3.504669 5.081034 5.880328 3.506574 4.565496 22 O 5.880344 3.647942 3.504805 2.507719 2.929410 23 O 4.459803 4.004735 4.459852 2.355865 3.382734 11 12 13 14 15 11 C 0.000000 12 H 1.089494 0.000000 13 C 3.229118 3.612067 0.000000 14 H 4.316391 4.602886 1.125882 0.000000 15 H 3.011404 3.538161 1.125668 1.797405 0.000000 16 C 3.533152 4.152568 1.521936 2.165740 2.172621 17 H 4.655035 5.233383 2.165738 2.248989 2.886757 18 H 3.483302 4.333009 2.172622 2.886784 2.268924 19 C 1.495768 2.267616 3.139502 4.115351 2.418952 20 C 2.304421 3.378583 3.649459 4.695954 3.318509 21 O 2.507719 2.929413 3.553667 4.312879 2.632556 22 O 3.506572 4.565509 4.404151 5.348075 4.125511 23 O 2.355864 3.382745 3.429743 4.382595 2.694067 16 17 18 19 20 16 C 0.000000 17 H 1.125881 0.000000 18 H 1.125667 1.797402 0.000000 19 C 3.649419 4.695907 3.318443 0.000000 20 C 3.139516 4.115342 2.418920 2.274660 0.000000 21 O 4.404091 5.348006 4.125443 1.217504 3.405434 22 O 3.553720 4.312902 2.632575 3.405434 1.217503 23 O 3.429733 4.382563 2.694029 1.410501 1.410500 21 22 23 21 O 0.000000 22 O 4.446671 0.000000 23 O 2.241400 2.241400 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1537701 0.7992826 0.6382072 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8282795087 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000264 0.000000 0.000047 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.829835531134E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001647057 0.000864081 -0.001964767 2 1 0.000394122 0.000394007 0.000924497 3 6 -0.001647051 -0.000864069 -0.001965719 4 1 0.000394316 -0.000394231 0.000924864 5 6 -0.002820573 -0.001354237 0.003548340 6 1 -0.000340857 0.000117145 0.000240706 7 6 -0.002820803 0.001355140 0.003548727 8 1 -0.000340657 -0.000117464 0.000240574 9 6 0.003944726 0.000193207 -0.002350328 10 1 -0.000021581 0.000425164 -0.000624144 11 6 0.003937655 -0.000200184 -0.002353347 12 1 -0.000015748 -0.000418577 -0.000619824 13 6 -0.002212259 0.000097064 0.001135476 14 1 -0.000167059 -0.000096890 0.000465584 15 1 0.000097872 -0.000057077 -0.000081117 16 6 -0.002212579 -0.000097456 0.001135062 17 1 -0.000167523 0.000097121 0.000466320 18 1 0.000098468 0.000057256 -0.000081019 19 6 0.001527529 0.000214180 -0.001274202 20 6 0.001527044 -0.000214518 -0.001274639 21 8 0.000845490 -0.000117269 -0.000031051 22 8 0.000845424 0.000117744 -0.000030580 23 8 0.000801100 -0.000000136 0.000020588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003944726 RMS 0.001364638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008150 at pt 23 Maximum DWI gradient std dev = 0.210019909 at pt 29 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26487 NET REACTION COORDINATE UP TO THIS POINT = 5.02468 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368939 -0.723505 -0.643188 2 1 0 -2.881114 -1.233341 -1.470420 3 6 0 -2.368925 0.723600 -0.643177 4 1 0 -2.881099 1.233458 -1.470394 5 6 0 -1.733938 -1.408100 0.326469 6 1 0 -1.680778 -2.508265 0.311093 7 6 0 -1.733904 1.408169 0.326487 8 1 0 -1.680717 2.508332 0.311123 9 6 0 0.486950 0.675842 -1.330731 10 1 0 -0.092073 1.379841 -1.929962 11 6 0 0.486895 -0.675818 -1.330738 12 1 0 -0.092123 -1.379741 -1.930008 13 6 0 -1.107599 -0.760944 1.504221 14 1 0 -1.654318 -1.125198 2.419778 15 1 0 -0.049098 -1.133390 1.606772 16 6 0 -1.107555 0.760983 1.504218 17 1 0 -1.654214 1.125273 2.419798 18 1 0 -0.049026 1.133369 1.606724 19 6 0 1.460529 -1.137297 -0.293991 20 6 0 1.460618 1.137238 -0.293984 21 8 0 1.831139 -2.223372 0.113268 22 8 0 1.831321 2.223280 0.113281 23 8 0 2.031228 -0.000055 0.314955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098439 0.000000 3 C 1.447106 2.185472 0.000000 4 H 2.185471 2.466799 1.098438 0.000000 5 C 1.346154 2.139010 2.426431 3.394485 0.000000 6 H 2.137659 2.498005 3.439350 4.314506 1.101556 7 C 2.426433 3.394487 1.346156 2.139010 2.816269 8 H 3.439350 4.314506 2.137659 2.498004 3.916823 9 C 3.253765 3.874061 2.937862 3.416752 3.467198 10 H 3.356184 3.849500 2.696390 2.830424 3.944593 11 C 2.937820 3.416699 3.253739 3.874045 2.866125 12 H 2.696375 2.830393 3.356159 3.849473 2.790707 13 C 2.490732 3.495283 2.899333 3.996408 1.482637 14 H 3.170773 4.080485 3.648343 4.711867 2.113839 15 H 3.257605 4.183230 3.727235 4.805325 2.133853 16 C 2.899336 3.996412 2.490734 3.495284 2.546442 17 H 3.648383 4.711914 3.170799 4.080508 3.287303 18 H 3.727208 4.805294 3.257590 4.183218 3.307120 19 C 3.867555 4.499230 4.271953 5.084697 3.265413 20 C 4.271980 5.084711 3.867613 4.499301 4.131452 21 O 4.523548 5.068882 5.186270 6.054986 3.663318 22 O 5.186325 6.055029 4.523641 5.068992 5.093470 23 O 4.561018 5.370257 4.561035 5.370287 4.019850 6 7 8 9 10 6 H 0.000000 7 C 3.916825 0.000000 8 H 5.016597 1.101555 0.000000 9 C 4.187262 2.866159 3.279098 0.000000 10 H 4.760639 2.790694 2.969805 1.090853 0.000000 11 C 3.279067 3.467181 4.187250 1.351660 2.218109 12 H 2.969836 3.944573 4.760610 2.218080 2.759582 13 C 2.192081 2.546442 3.527054 3.555825 4.172274 14 H 2.521928 3.287271 4.201150 4.679219 5.257002 15 H 2.496286 3.307147 4.195596 3.491359 4.338970 16 C 3.527054 1.482637 2.192081 3.253710 3.634251 17 H 4.201183 2.113843 2.521917 4.342009 4.628769 18 H 4.195566 2.133854 2.496301 3.020802 3.545525 19 C 3.480444 4.131439 4.850175 2.304378 3.379787 20 C 4.850173 3.265480 3.480523 1.495246 2.268508 21 O 3.529003 5.093436 5.895872 3.506768 4.566911 22 O 5.895887 3.663426 3.529137 2.507402 2.930132 23 O 4.479969 4.019881 4.480017 2.355826 3.384106 11 12 13 14 15 11 C 0.000000 12 H 1.090823 0.000000 13 C 3.253714 3.634286 0.000000 14 H 4.342016 4.628810 1.126866 0.000000 15 H 3.020864 3.545610 1.126791 1.799383 0.000000 16 C 3.555790 4.172254 1.521926 2.166767 2.172440 17 H 4.679188 5.256999 2.166768 2.250471 2.887727 18 H 3.491283 4.338900 2.172442 2.887758 2.266759 19 C 1.495249 2.268492 3.157609 4.131218 2.427321 20 C 2.304380 3.379758 3.665021 4.710196 3.323833 21 O 2.507403 2.930124 3.565057 4.321387 2.637026 22 O 3.506770 4.566883 4.413339 5.355550 4.127193 23 O 2.355828 3.384082 3.441736 4.390840 2.698332 16 17 18 19 20 16 C 0.000000 17 H 1.126868 0.000000 18 H 1.126793 1.799384 0.000000 19 C 3.664980 4.710149 3.323763 0.000000 20 C 3.157628 4.131215 2.427289 2.274535 0.000000 21 O 4.413280 5.355482 4.127123 1.217691 3.405413 22 O 3.565110 4.321412 2.637041 3.405413 1.217691 23 O 3.441727 4.390810 2.698292 1.410615 1.410616 21 22 23 21 O 0.000000 22 O 4.446652 0.000000 23 O 2.241395 2.241395 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1502202 0.7935839 0.6354742 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2179246600 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000395 0.000000 0.000292 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=915788. 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(RAM1) = -0.837430521760E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888204 -0.001253474 0.003439096 2 1 -0.000338072 -0.000415306 -0.000981801 3 6 0.000888557 0.001254444 0.003440782 4 1 -0.000338172 0.000415558 -0.000982080 5 6 -0.004269232 0.001537718 -0.000021658 6 1 -0.000463094 -0.000121647 0.000240034 7 6 -0.004268776 -0.001539607 -0.000023296 8 1 -0.000463481 0.000122478 0.000240298 9 6 0.003037496 -0.000532864 -0.002850497 10 1 0.000506189 -0.000232548 -0.000124240 11 6 0.003052343 0.000547054 -0.002843509 12 1 0.000493479 0.000218331 -0.000133428 13 6 -0.001900988 -0.000104441 0.001529003 14 1 0.000142881 0.000094174 -0.000193065 15 1 -0.000395780 0.000104756 -0.000010388 16 6 -0.001901512 0.000105374 0.001530057 17 1 0.000143551 -0.000094659 -0.000194243 18 1 -0.000396788 -0.000104919 -0.000010493 19 6 0.001666761 -0.000233149 -0.000707132 20 6 0.001667913 0.000233622 -0.000706235 21 8 0.000760538 0.000237673 -0.000216360 22 8 0.000759842 -0.000238858 -0.000216742 23 8 0.000728141 0.000000290 -0.000204103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004269232 RMS 0.001370636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012749 at pt 24 Maximum DWI gradient std dev = 0.251688030 at pt 58 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26439 NET REACTION COORDINATE UP TO THIS POINT = 5.28907 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372728 -0.724436 -0.637122 2 1 0 -2.878740 -1.231816 -1.474436 3 6 0 -2.372713 0.724531 -0.637112 4 1 0 -2.878724 1.231936 -1.474411 5 6 0 -1.746663 -1.407032 0.332062 6 1 0 -1.705950 -2.508928 0.324962 7 6 0 -1.746612 1.407097 0.332065 8 1 0 -1.705888 2.508996 0.324988 9 6 0 0.501010 0.675126 -1.342397 10 1 0 -0.072443 1.378626 -1.945463 11 6 0 0.500975 -0.675095 -1.342413 12 1 0 -0.072642 -1.378602 -1.945435 13 6 0 -1.115304 -0.760906 1.508402 14 1 0 -1.656134 -1.125612 2.425732 15 1 0 -0.056953 -1.132803 1.604044 16 6 0 -1.115261 0.760946 1.508396 17 1 0 -1.656043 1.125688 2.425733 18 1 0 -0.056891 1.132786 1.604005 19 6 0 1.466602 -1.137336 -0.297071 20 6 0 1.466691 1.137277 -0.297055 21 8 0 1.833695 -2.223200 0.112935 22 8 0 1.833877 2.223108 0.112949 23 8 0 2.033541 -0.000055 0.314910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102079 0.000000 3 C 1.448967 2.187343 0.000000 4 H 2.187344 2.463752 1.102078 0.000000 5 C 1.340602 2.139097 2.423798 3.392500 0.000000 6 H 2.134154 2.498856 3.438810 4.313607 1.102670 7 C 2.423794 3.392495 1.340598 2.139093 2.814129 8 H 3.438810 4.313605 2.134152 2.498853 3.916247 9 C 3.273310 3.882856 2.959417 3.427838 3.491594 10 H 3.380227 3.861551 2.725961 2.849320 3.968630 11 C 2.959398 3.427804 3.273298 3.882854 2.896805 12 H 2.725805 2.849135 3.380119 3.861460 2.826686 13 C 2.487111 3.496968 2.896693 3.997280 1.483195 14 H 3.171045 4.088686 3.649319 4.718461 2.114437 15 H 3.248447 4.177239 3.719572 4.799091 2.132665 16 C 2.896693 3.997279 2.487109 3.496965 2.546087 17 H 3.649339 4.718488 3.171050 4.088687 3.287299 18 H 3.719547 4.799060 3.248432 4.177227 3.305124 19 C 3.876414 4.503012 4.280481 5.087381 3.285365 20 C 4.280509 5.087396 3.876470 4.503084 4.146678 21 O 4.528010 5.070466 5.190911 6.055124 3.678738 22 O 5.190968 6.055167 4.528103 5.070576 5.103547 23 O 4.565776 5.371173 4.565791 5.371203 4.033587 6 7 8 9 10 6 H 0.000000 7 C 3.916242 0.000000 8 H 5.017924 1.102674 0.000000 9 C 4.217696 2.896793 3.318683 0.000000 10 H 4.789180 2.826798 3.016758 1.089702 0.000000 11 C 3.318675 3.491568 4.217690 1.350221 2.215907 12 H 3.016627 3.968539 4.789127 2.215972 2.757228 13 C 2.192025 2.546086 3.527254 3.577949 4.194561 14 H 2.515805 3.287285 4.198330 4.700502 5.280779 15 H 2.499792 3.305143 4.197341 3.501635 4.348163 16 C 3.527251 1.483195 2.192025 3.278218 3.660347 17 H 4.198352 2.114435 2.515781 4.365168 4.656085 18 H 4.197312 2.132659 2.499806 3.033479 3.558006 19 C 3.511877 4.146649 4.873130 2.304364 3.378746 20 C 4.873127 3.285409 3.511953 1.496283 2.268134 21 O 3.557483 5.103496 5.913315 3.506327 4.565469 22 O 5.913331 3.678829 3.557616 2.508149 2.929892 23 O 4.503148 4.033600 4.503196 2.356096 3.383078 11 12 13 14 15 11 C 0.000000 12 H 1.089768 0.000000 13 C 3.278242 3.660285 0.000000 14 H 4.365203 4.656023 1.125611 0.000000 15 H 3.033545 3.558015 1.125861 1.797944 0.000000 16 C 3.577924 4.194481 1.521852 2.166368 2.171509 17 H 4.700475 5.280695 2.166363 2.251300 2.886701 18 H 3.501575 4.348086 2.171509 2.886724 2.265589 19 C 1.496277 2.268168 3.172960 4.143100 2.436284 20 C 2.304359 3.378809 3.678243 4.720834 3.330005 21 O 2.508149 2.929907 3.575224 4.328121 2.643279 22 O 3.506321 4.565531 4.421459 5.361256 4.130465 23 O 2.356090 3.383129 3.452325 4.397289 2.704654 16 17 18 19 20 16 C 0.000000 17 H 1.125606 0.000000 18 H 1.125857 1.797937 0.000000 19 C 3.678207 4.720790 3.329952 0.000000 20 C 3.172973 4.143088 2.436258 2.274613 0.000000 21 O 4.421400 5.361190 4.130405 1.217359 3.405229 22 O 3.575277 4.328145 2.643303 3.405230 1.217357 23 O 3.452316 4.397261 2.704626 1.410443 1.410441 21 22 23 21 O 0.000000 22 O 4.446308 0.000000 23 O 2.241229 2.241229 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1480813 0.7880612 0.6327263 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6976740921 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000306 -0.000001 0.000055 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.844326980401E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002710434 0.001929473 -0.003815867 2 1 0.000376131 0.000510167 0.001045922 3 6 -0.002711285 -0.001932514 -0.003820116 4 1 0.000375948 -0.000510332 0.001045580 5 6 -0.001599586 -0.002782827 0.005116530 6 1 -0.000065060 0.000394936 0.000086174 7 6 -0.001600128 0.002788791 0.005121665 8 1 -0.000064065 -0.000397125 0.000085510 9 6 0.003648156 0.000609888 -0.001950202 10 1 -0.000005745 0.000330836 -0.000475968 11 6 0.003614914 -0.000642037 -0.001965127 12 1 0.000021860 -0.000299573 -0.000455495 13 6 -0.002003912 0.000080358 0.000995519 14 1 -0.000223757 -0.000100539 0.000356665 15 1 0.000226428 -0.000096627 -0.000037073 16 6 -0.002003190 -0.000082125 0.000993509 17 1 -0.000225384 0.000101598 0.000359074 18 1 0.000228489 0.000097000 -0.000036664 19 6 0.001202467 0.000402536 -0.001309333 20 6 0.001199747 -0.000403889 -0.001311511 21 8 0.000829759 -0.000215600 -0.000027238 22 8 0.000830574 0.000218327 -0.000025673 23 8 0.000658072 -0.000000722 0.000024119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005121665 RMS 0.001625083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023730 at pt 23 Maximum DWI gradient std dev = 0.338973095 at pt 28 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26383 NET REACTION COORDINATE UP TO THIS POINT = 5.55290 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373407 -0.723433 -0.641247 2 1 0 -2.879170 -1.232697 -1.472882 3 6 0 -2.373393 0.723528 -0.641237 4 1 0 -2.879149 1.232811 -1.472867 5 6 0 -1.759961 -1.409471 0.343424 6 1 0 -1.724632 -2.509755 0.338368 7 6 0 -1.759945 1.409549 0.343458 8 1 0 -1.724565 2.509821 0.338398 9 6 0 0.513778 0.675661 -1.351765 10 1 0 -0.058252 1.379427 -1.957672 11 6 0 0.513700 -0.675649 -1.351759 12 1 0 -0.058179 -1.379260 -1.957771 13 6 0 -1.124360 -0.760965 1.514988 14 1 0 -1.659645 -1.125768 2.436262 15 1 0 -0.064065 -1.132244 1.602992 16 6 0 -1.124317 0.761005 1.514989 17 1 0 -1.659537 1.125841 2.436299 18 1 0 -0.063990 1.132224 1.602943 19 6 0 1.472770 -1.137211 -0.301629 20 6 0 1.472861 1.137150 -0.301630 21 8 0 1.836133 -2.223194 0.112277 22 8 0 1.836312 2.223101 0.112290 23 8 0 2.035807 -0.000056 0.314408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098527 0.000000 3 C 1.446961 2.185008 0.000000 4 H 2.185007 2.465508 1.098529 0.000000 5 C 1.347792 2.140758 2.428074 3.396049 0.000000 6 H 2.138107 2.498892 3.440150 4.315123 1.100862 7 C 2.428084 3.396059 1.347801 2.140769 2.819020 8 H 3.440150 4.315123 2.138108 2.498900 3.919455 9 C 3.286052 3.894688 2.973701 3.440499 3.520132 10 H 3.393367 3.875022 2.742824 2.866006 3.996099 11 C 2.973634 3.440428 3.286008 3.894652 2.929450 12 H 2.742923 2.866111 3.393405 3.875038 2.862250 13 C 2.492163 3.497035 2.900536 3.997713 1.482266 14 H 3.184712 4.096349 3.660647 4.725609 2.114361 15 H 3.246043 4.170840 3.716645 4.793651 2.130594 16 C 2.900541 3.997716 2.492170 3.497045 2.547072 17 H 3.660699 4.725664 3.184757 4.096398 3.289076 18 H 3.716619 4.793619 3.246032 4.170833 3.304984 19 C 3.883251 4.507809 4.286101 5.091955 3.307684 20 C 4.286127 5.091972 3.883309 4.507875 4.165635 21 O 4.531811 5.072268 5.193367 6.057272 3.694248 22 O 5.193421 6.057317 4.531903 5.072374 5.116853 23 O 4.569215 5.373157 4.569232 5.373185 4.049093 6 7 8 9 10 6 H 0.000000 7 C 3.919466 0.000000 8 H 5.019576 1.100853 0.000000 9 C 4.244279 2.929537 3.351264 0.000000 10 H 4.813975 2.862143 3.053903 1.090700 0.000000 11 C 3.351209 3.520124 4.244253 1.351310 2.217566 12 H 3.054070 3.996138 4.813958 2.217449 2.758687 13 C 2.191581 2.547073 3.527414 3.600787 4.216305 14 H 2.514120 3.289030 4.197947 4.724199 5.305385 15 H 2.500858 3.305018 4.197749 3.511839 4.357390 16 C 3.527419 1.482268 2.191580 3.302865 3.684877 17 H 4.197988 2.114368 2.514124 4.390374 4.683524 18 H 4.197724 2.130604 2.500871 3.045089 3.569190 19 C 3.537917 4.165642 4.892181 2.304118 3.379346 20 C 4.892185 3.307775 3.537993 1.495191 2.268365 21 O 3.579425 5.116839 5.927152 3.506480 4.566428 22 O 5.927171 3.694370 3.579550 2.507414 2.930171 23 O 4.521069 4.049144 4.521112 2.355696 3.383845 11 12 13 14 15 11 C 0.000000 12 H 1.090580 0.000000 13 C 3.302841 3.684982 0.000000 14 H 4.390346 4.683639 1.126213 0.000000 15 H 3.045134 3.569326 1.126862 1.800071 0.000000 16 C 3.600739 4.216331 1.521970 2.166848 2.171697 17 H 4.724162 5.305444 2.166856 2.251609 2.887712 18 H 3.511751 4.357324 2.171701 2.887743 2.264468 19 C 1.495202 2.268304 3.191668 4.160312 2.447339 20 C 2.304127 3.379232 3.694388 4.735974 3.337646 21 O 2.507414 2.930144 3.587510 4.338860 2.650124 22 O 3.506494 4.566318 4.431455 5.370054 4.134243 23 O 2.355706 3.383753 3.465117 4.407477 2.711413 16 17 18 19 20 16 C 0.000000 17 H 1.126223 0.000000 18 H 1.126869 1.800082 0.000000 19 C 3.694345 4.735927 3.337568 0.000000 20 C 3.191696 4.160325 2.447312 2.274362 0.000000 21 O 4.431400 5.369993 4.134172 1.217665 3.405173 22 O 3.587564 4.338889 2.650133 3.405171 1.217668 23 O 3.465111 4.407452 2.711370 1.410544 1.410550 21 22 23 21 O 0.000000 22 O 4.446295 0.000000 23 O 2.241221 2.241222 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1441194 0.7823624 0.6299958 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0593466472 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000464 0.000001 0.000205 Rot= 1.000000 -0.000001 0.000107 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.850731293310E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001840498 -0.002519132 0.005499792 2 1 -0.000251105 -0.000466438 -0.000799295 3 6 0.001842629 0.002526995 0.005508622 4 1 -0.000250132 0.000466239 -0.000797498 5 6 -0.004783065 0.003372070 -0.002697585 6 1 -0.000356634 -0.000483431 0.000170664 7 6 -0.004782130 -0.003385711 -0.002709654 8 1 -0.000358621 0.000488856 0.000172036 9 6 0.002763879 -0.000702229 -0.002712001 10 1 0.000325551 -0.000166075 -0.000076937 11 6 0.002824115 0.000760289 -0.002684392 12 1 0.000275740 0.000109312 -0.000114258 13 6 -0.001971393 0.000046973 0.001225095 14 1 0.000075051 0.000026324 0.000080686 15 1 -0.000209550 0.000068090 0.000019806 16 6 -0.001973604 -0.000042936 0.001229200 17 1 0.000078279 -0.000028506 0.000075986 18 1 -0.000213788 -0.000068803 0.000019056 19 6 0.001539660 -0.000386020 -0.000372278 20 6 0.001545373 0.000388601 -0.000368237 21 8 0.000697893 0.000305655 -0.000263604 22 8 0.000695355 -0.000311604 -0.000266344 23 8 0.000645999 0.000001481 -0.000138862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508622 RMS 0.001766886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000037835 at pt 24 Maximum DWI gradient std dev = 0.401094099 at pt 38 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26259 NET REACTION COORDINATE UP TO THIS POINT = 5.81549 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378982 -0.724696 -0.631483 2 1 0 -2.881159 -1.232407 -1.469890 3 6 0 -2.378966 0.724795 -0.631468 4 1 0 -2.881149 1.232535 -1.469847 5 6 0 -1.771336 -1.406752 0.345762 6 1 0 -1.752406 -2.510434 0.352904 7 6 0 -1.771253 1.406806 0.345737 8 1 0 -1.752358 2.510511 0.352938 9 6 0 0.528191 0.674994 -1.363807 10 1 0 -0.034651 1.378581 -1.976829 11 6 0 0.528196 -0.674944 -1.363846 12 1 0 -0.035033 -1.378664 -1.976728 13 6 0 -1.131874 -0.760814 1.518147 14 1 0 -1.659092 -1.126764 2.444401 15 1 0 -0.070822 -1.131221 1.598184 16 6 0 -1.131833 0.760855 1.518134 17 1 0 -1.659016 1.126837 2.444375 18 1 0 -0.070775 1.131210 1.598154 19 6 0 1.478464 -1.137322 -0.304039 20 6 0 1.478552 1.137263 -0.304009 21 8 0 1.838658 -2.223007 0.112144 22 8 0 1.838841 2.222915 0.112157 23 8 0 2.037670 -0.000053 0.314940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101308 0.000000 3 C 1.449491 2.187645 0.000000 4 H 2.187643 2.464943 1.101302 0.000000 5 C 1.337701 2.135111 2.422332 3.390275 0.000000 6 H 2.133185 2.496001 3.439226 4.313503 1.103867 7 C 2.422312 3.390257 1.337679 2.135084 2.813558 8 H 3.439231 4.313506 2.133184 2.495983 3.917316 9 C 3.308639 3.908082 2.998394 3.456255 3.541768 10 H 3.424853 3.895748 2.780871 2.894980 4.021018 11 C 2.998418 3.456257 3.308661 3.908113 2.957389 12 H 2.780549 2.894600 3.424658 3.895596 2.899913 13 C 2.485456 3.494391 2.895362 3.995186 1.483453 14 H 3.184488 4.101986 3.661621 4.730862 2.120207 15 H 3.234854 4.161888 3.707246 4.785195 2.129841 16 C 2.895358 3.995188 2.485444 3.494369 2.545966 17 H 3.661615 4.730871 3.184458 4.101939 3.291787 18 H 3.707222 4.785170 3.234832 4.161862 3.301764 19 C 3.893247 4.513820 4.295866 5.097211 3.325062 20 C 4.295893 5.097225 3.893302 4.513894 4.178036 21 O 4.537224 5.075509 5.199120 6.059707 3.708491 22 O 5.199177 6.059747 4.537316 5.075617 5.124689 23 O 4.574674 5.375798 4.574688 5.375827 4.060577 6 7 8 9 10 6 H 0.000000 7 C 3.917292 0.000000 8 H 5.020945 1.103891 0.000000 9 C 4.277286 2.957284 3.393706 0.000000 10 H 4.847966 2.900154 3.107989 1.089781 0.000000 11 C 3.393729 3.541725 4.277312 1.349938 2.215741 12 H 3.107645 4.020839 4.847910 2.215944 2.757245 13 C 2.191808 2.545962 3.527645 3.622571 4.242141 14 H 2.509504 3.291800 4.196748 4.746893 5.335057 15 H 2.506127 3.301767 4.200049 3.520599 4.368195 16 C 3.527635 1.483450 2.191810 3.326956 3.714857 17 H 4.196750 2.120203 2.509457 4.414780 4.716882 18 H 4.200012 2.129818 2.506144 3.056159 3.583713 19 C 3.571489 4.177973 4.916963 2.304478 3.378981 20 C 4.916942 3.325064 3.571578 1.496679 2.268555 21 O 3.610584 5.124603 5.946392 3.506304 4.565581 22 O 5.946395 3.708554 3.610734 2.508452 2.930313 23 O 4.546222 4.060553 4.546284 2.356354 3.383393 11 12 13 14 15 11 C 0.000000 12 H 1.089988 0.000000 13 C 3.327024 3.714694 0.000000 14 H 4.414875 4.716716 1.126866 0.000000 15 H 3.056245 3.583644 1.126693 1.799641 0.000000 16 C 3.622572 4.242001 1.521669 2.167736 2.170738 17 H 4.746879 5.334886 2.167718 2.253601 2.887425 18 H 3.520569 4.368127 2.170734 2.887444 2.262431 19 C 1.496661 2.268658 3.205618 4.171127 2.453320 20 C 2.304458 3.379174 3.706382 4.745987 3.341395 21 O 2.508457 2.930362 3.597070 4.344586 2.654510 22 O 3.506275 4.565766 4.438985 5.375431 4.135858 23 O 2.356335 3.383550 3.474547 4.412498 2.715142 16 17 18 19 20 16 C 0.000000 17 H 1.126848 0.000000 18 H 1.126681 1.799616 0.000000 19 C 3.706352 4.745944 3.341366 0.000000 20 C 3.205620 4.171098 2.453299 2.274586 0.000000 21 O 4.438926 5.375359 4.135812 1.217234 3.405037 22 O 3.597123 4.344610 2.654551 3.405039 1.217228 23 O 3.474538 4.412467 2.715132 1.410400 1.410390 21 22 23 21 O 0.000000 22 O 4.445923 0.000000 23 O 2.241039 2.241036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1428494 0.7770744 0.6272354 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5848123642 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000432 -0.000001 0.000277 Rot= 1.000000 0.000001 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.856052069420E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003985174 0.003529027 -0.006065929 2 1 0.000036983 0.000442074 0.000449718 3 6 -0.003990673 -0.003546850 -0.006085992 4 1 0.000034268 -0.000441020 0.000445246 5 6 -0.000228175 -0.005217075 0.008392766 6 1 0.000337421 0.001085166 -0.000216474 7 6 -0.000228707 0.005249798 0.008420529 8 1 0.000341666 -0.001098974 -0.000219648 9 6 0.003658953 0.000489798 -0.001792433 10 1 -0.000149900 0.000280897 -0.000247743 11 6 0.003554129 -0.000592006 -0.001840644 12 1 -0.000065512 -0.000182953 -0.000182082 13 6 -0.001580524 -0.000284287 0.001428160 14 1 0.000058570 0.000110849 -0.000704343 15 1 -0.000032933 -0.000011067 0.000023555 16 6 -0.001576381 0.000276353 0.001420791 17 1 0.000052327 -0.000106566 -0.000695969 18 1 -0.000024782 0.000012451 0.000025018 19 6 0.000888548 0.000573935 -0.001312312 20 6 0.000876745 -0.000579516 -0.001319485 21 8 0.000787702 -0.000311767 0.000004076 22 8 0.000792804 0.000324801 0.000010475 23 8 0.000442645 -0.000003069 0.000062720 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420529 RMS 0.002351076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000067895 at pt 23 Maximum DWI gradient std dev = 0.519468990 at pt 27 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26155 NET REACTION COORDINATE UP TO THIS POINT = 6.07704 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379535 -0.723484 -0.637426 2 1 0 -2.881541 -1.231788 -1.473109 3 6 0 -2.379518 0.723578 -0.637428 4 1 0 -2.881518 1.231897 -1.473114 5 6 0 -1.784885 -1.410513 0.359378 6 1 0 -1.769938 -2.510416 0.364670 7 6 0 -1.784892 1.410607 0.359435 8 1 0 -1.769827 2.510469 0.364669 9 6 0 0.541076 0.675276 -1.373180 10 1 0 -0.017369 1.379206 -1.991045 11 6 0 0.540953 -0.675293 -1.373144 12 1 0 -0.017237 -1.378987 -1.991136 13 6 0 -1.140042 -0.761018 1.525104 14 1 0 -1.665955 -1.126207 2.449277 15 1 0 -0.079066 -1.131320 1.600483 16 6 0 -1.140000 0.761059 1.525110 17 1 0 -1.665859 1.126284 2.449320 18 1 0 -0.078988 1.131304 1.600441 19 6 0 1.483927 -1.137152 -0.308198 20 6 0 1.484019 1.137089 -0.308211 21 8 0 1.840902 -2.223019 0.111268 22 8 0 1.841076 2.222927 0.111289 23 8 0 2.039512 -0.000058 0.314513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099432 0.000000 3 C 1.447062 2.184913 0.000000 4 H 2.184920 2.463685 1.099438 0.000000 5 C 1.348790 2.143037 2.429311 3.397493 0.000000 6 H 2.137506 2.499597 3.440131 4.314854 1.100018 7 C 2.429337 3.397515 1.348823 2.143073 2.821120 8 H 3.440115 4.314837 2.137498 2.499610 3.921014 9 C 3.320817 3.919335 3.012230 3.469000 3.572445 10 H 3.439973 3.910119 2.800334 2.914327 4.053533 11 C 3.012118 3.468883 3.320733 3.919270 2.991940 12 H 2.800476 2.914491 3.440011 3.910137 2.941171 13 C 2.492847 3.499104 2.901184 3.999220 1.482088 14 H 3.193605 4.107787 3.668599 4.735335 2.112499 15 H 3.235231 4.160641 3.706881 4.783882 2.127935 16 C 2.901185 3.999215 2.492865 3.499132 2.547652 17 H 3.668648 4.735382 3.193665 4.107855 3.288976 18 H 3.706858 4.783849 3.235233 4.160653 3.303203 19 C 3.899468 4.519213 4.300803 5.101621 3.347464 20 C 4.300832 5.101635 3.899524 4.519281 4.197818 21 O 4.541061 5.078805 5.201434 6.062010 3.723984 22 O 5.201486 6.062052 4.541149 5.078914 5.139165 23 O 4.577937 5.378616 4.577954 5.378648 4.076445 6 7 8 9 10 6 H 0.000000 7 C 3.921055 0.000000 8 H 5.020885 1.099977 0.000000 9 C 4.302272 2.992122 3.424664 0.000000 10 H 4.873403 2.941068 3.146467 1.090475 0.000000 11 C 3.424602 3.572446 4.302183 1.350569 2.216865 12 H 3.146731 4.053595 4.873321 2.216660 2.758194 13 C 2.191751 2.547660 3.527869 3.645428 4.266645 14 H 2.504482 3.288922 4.193065 4.767337 5.358301 15 H 2.507626 3.303246 4.201016 3.534266 4.382421 16 C 3.527888 1.482092 2.191743 3.351635 3.742426 17 H 4.193112 2.112493 2.504505 4.436832 4.743240 18 H 4.201019 2.127960 2.507621 3.071622 3.600558 19 C 3.595309 4.197856 4.934045 2.303921 3.379041 20 C 4.934095 3.347588 3.595338 1.495517 2.268197 21 O 3.631113 5.139184 5.958816 3.506173 4.566061 22 O 5.958872 3.724122 3.631185 2.507762 2.930100 23 O 4.562491 4.076526 4.562491 2.355779 3.383596 11 12 13 14 15 11 C 0.000000 12 H 1.090264 0.000000 13 C 3.351558 3.742529 0.000000 14 H 4.436741 4.743357 1.124296 0.000000 15 H 3.071619 3.600678 1.126266 1.799637 0.000000 16 C 3.645352 4.266660 1.522077 2.166215 2.170798 17 H 4.767277 5.358357 2.166233 2.252491 2.887077 18 H 3.534166 4.382328 2.170804 2.887099 2.262624 19 C 1.495535 2.268095 3.222994 4.186352 2.466991 20 C 2.303949 3.378852 3.721498 4.759052 3.351421 21 O 2.507748 2.930046 3.608657 4.355149 2.663802 22 O 3.506214 4.565884 4.448580 5.383507 4.141934 23 O 2.355803 3.383442 3.486281 4.422207 2.724306 16 17 18 19 20 16 C 0.000000 17 H 1.124313 0.000000 18 H 1.126278 1.799661 0.000000 19 C 3.721454 4.759013 3.351343 0.000000 20 C 3.223033 4.186385 2.466977 2.274241 0.000000 21 O 4.448534 5.383464 4.141871 1.217575 3.404945 22 O 3.608707 4.355182 2.663806 3.404945 1.217585 23 O 3.486279 4.422196 2.724267 1.410470 1.410482 21 22 23 21 O 0.000000 22 O 4.445945 0.000000 23 O 2.241051 2.241057 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1384624 0.7714468 0.6245372 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.9269320000 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000567 0.000000 0.000038 Rot= 1.000000 -0.000001 0.000202 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.861892492217E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002105521 -0.003273187 0.006416516 2 1 0.000086451 -0.000309035 -0.000191568 3 6 0.002113804 0.003298427 0.006447760 4 1 0.000090137 0.000307364 -0.000186653 5 6 -0.005128431 0.004823629 -0.004729937 6 1 -0.000050885 -0.000967379 0.000129386 7 6 -0.005128079 -0.004874791 -0.004771708 8 1 -0.000056460 0.000992350 0.000134012 9 6 0.002915409 -0.000242171 -0.002593212 10 1 -0.000013395 -0.000076550 0.000065796 11 6 0.003023760 0.000349044 -0.002542920 12 1 -0.000097761 -0.000023191 -0.000002286 13 6 -0.002112015 0.000384616 0.000271612 14 1 -0.000280133 -0.000240231 0.001147182 15 1 0.000312474 -0.000083634 0.000036215 16 6 -0.002118333 -0.000375102 0.000279301 17 1 -0.000273392 0.000235501 0.001140264 18 1 0.000304191 0.000082266 0.000034501 19 6 0.001353057 -0.000327382 -0.000329963 20 6 0.001368982 0.000335023 -0.000322653 21 8 0.000595658 0.000273946 -0.000222883 22 8 0.000587166 -0.000293637 -0.000231839 23 8 0.000402274 0.000004124 0.000023077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006447760 RMS 0.002116275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000078038 at pt 24 Maximum DWI gradient std dev = 0.524877525 at pt 28 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26160 NET REACTION COORDINATE UP TO THIS POINT = 6.33864 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386039 -0.724769 -0.627641 2 1 0 -2.882854 -1.231871 -1.469352 3 6 0 -2.386028 0.724869 -0.627610 4 1 0 -2.882837 1.231996 -1.469305 5 6 0 -1.795650 -1.407235 0.360788 6 1 0 -1.788763 -2.509785 0.375918 7 6 0 -1.795542 1.407272 0.360742 8 1 0 -1.788746 2.509884 0.375978 9 6 0 0.556439 0.675022 -1.385535 10 1 0 0.002681 1.379166 -2.007879 11 6 0 0.556463 -0.674951 -1.385591 12 1 0 0.002430 -1.379178 -2.007864 13 6 0 -1.149461 -0.760856 1.528285 14 1 0 -1.666456 -1.127389 2.461594 15 1 0 -0.086204 -1.130227 1.596212 16 6 0 -1.149415 0.760898 1.528268 17 1 0 -1.666355 1.127465 2.461584 18 1 0 -0.086142 1.130209 1.596168 19 6 0 1.490138 -1.137246 -0.311187 20 6 0 1.490228 1.137187 -0.311157 21 8 0 1.843600 -2.222920 0.111260 22 8 0 1.843790 2.222826 0.111261 23 8 0 2.041087 -0.000052 0.315594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101115 0.000000 3 C 1.449638 2.187281 0.000000 4 H 2.187267 2.463867 1.101112 0.000000 5 C 1.338399 2.135926 2.423086 3.390687 0.000000 6 H 2.133109 2.497023 3.439009 4.313093 1.102675 7 C 2.423053 3.390658 1.338352 2.135885 2.814507 8 H 3.439039 4.313125 2.133123 2.497018 3.917155 9 C 3.345444 3.933447 3.038922 3.485090 3.594129 10 H 3.469522 3.928592 2.835345 2.939036 4.075366 11 C 3.038962 3.485123 3.345488 3.933477 3.019688 12 H 2.835145 2.938802 3.469416 3.928491 2.973951 13 C 2.485648 3.494615 2.895576 3.995197 1.482705 14 H 3.197386 4.116173 3.673122 4.743232 2.123297 15 H 3.224773 4.150815 3.698102 4.774793 2.127254 16 C 2.895581 3.995205 2.485623 3.494586 2.545865 17 H 3.673150 4.743268 3.197363 4.116144 3.294657 18 H 3.698080 4.774770 3.224742 4.150781 3.299576 19 C 3.910886 4.524750 4.311874 5.106609 3.364646 20 C 4.311900 5.106633 3.910948 4.524819 4.209820 21 O 4.547558 5.081327 5.208181 6.064144 3.737880 22 O 5.208238 6.064193 4.547655 5.081430 5.146371 23 O 4.584141 5.380391 4.584157 5.380412 4.086900 6 7 8 9 10 6 H 0.000000 7 C 3.917092 0.000000 8 H 5.019670 1.102739 0.000000 9 C 4.329629 3.019517 3.459702 0.000000 10 H 4.900582 2.974014 3.189123 1.090770 0.000000 11 C 3.459714 3.594058 4.329701 1.349973 2.216599 12 H 3.188896 4.075205 4.900594 2.216745 2.758344 13 C 2.189842 2.545850 3.526222 3.669085 4.290871 14 H 2.505199 3.294654 4.194581 4.794825 5.389343 15 H 2.508188 3.299564 4.199766 3.544394 4.392542 16 C 3.526194 1.482699 2.189857 3.377508 3.770135 17 H 4.194589 2.123327 2.505158 4.466076 4.777565 18 H 4.199701 2.127225 2.508232 3.083936 3.613727 19 C 3.620382 4.209720 4.952255 2.304416 3.379885 20 C 4.952197 3.364621 3.620514 1.496611 2.269409 21 O 3.653272 5.146250 5.971889 3.506459 4.566701 22 O 5.971858 3.737928 3.653464 2.508658 2.931245 23 O 4.579317 4.086847 4.579416 2.356638 3.384652 11 12 13 14 15 11 C 0.000000 12 H 1.090922 0.000000 13 C 3.377607 3.770082 0.000000 14 H 4.466195 4.777512 1.128138 0.000000 15 H 3.084063 3.613750 1.127637 1.801691 0.000000 16 C 3.669095 4.290793 1.521754 2.168883 2.170573 17 H 4.794828 5.389254 2.168867 2.254854 2.888411 18 H 3.544352 4.392484 2.170572 2.888443 2.260436 19 C 1.496599 2.269475 3.239260 4.201487 2.474484 20 C 2.304380 3.380007 3.735514 4.772955 3.356241 21 O 2.508684 2.931295 3.619946 4.364029 2.668933 22 O 3.506406 4.566807 4.457563 5.391644 4.144022 23 O 2.356614 3.384755 3.497004 4.429681 2.728120 16 17 18 19 20 16 C 0.000000 17 H 1.128129 0.000000 18 H 1.127630 1.801672 0.000000 19 C 3.735476 4.772904 3.356190 0.000000 20 C 3.239258 4.201452 2.474445 2.274432 0.000000 21 O 4.457491 5.391557 4.143952 1.217410 3.404942 22 O 3.620003 4.364052 2.668970 3.404939 1.217397 23 O 3.496988 4.429637 2.728088 1.410535 1.410523 21 22 23 21 O 0.000000 22 O 4.445746 0.000000 23 O 2.240959 2.240951 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1372188 0.7659898 0.6216447 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4375712426 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000400 0.000002 0.000164 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.867330576777E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003512664 0.003165649 -0.004986358 2 1 0.000023295 0.000333697 0.000438326 3 6 -0.003525748 -0.003200945 -0.005037627 4 1 0.000019386 -0.000332151 0.000435481 5 6 -0.000413236 -0.004020497 0.006934678 6 1 0.000319040 0.000309344 -0.000328256 7 6 -0.000411829 0.004098088 0.006995957 8 1 0.000326481 -0.000348505 -0.000334810 9 6 0.003101397 0.000392531 -0.002008477 10 1 0.000147855 -0.000176220 0.000220666 11 6 0.003014978 -0.000475714 -0.002042894 12 1 0.000208969 0.000248200 0.000269184 13 6 -0.001288551 -0.000248405 0.002359015 14 1 0.000418050 0.000342499 -0.001547457 15 1 -0.000374113 0.000114611 0.000029228 16 6 -0.001278770 0.000239639 0.002354912 17 1 0.000413004 -0.000338854 -0.001546526 18 1 -0.000368484 -0.000114316 0.000031214 19 6 0.001035638 0.000198892 -0.000897061 20 6 0.001017154 -0.000209242 -0.000904984 21 8 0.000538448 0.000109598 -0.000163818 22 8 0.000549663 -0.000082700 -0.000151252 23 8 0.000040036 -0.000005199 -0.000119142 ------------------------------------------------------------------- Cartesian Forces: Max 0.006995957 RMS 0.002011273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000712299 Current lowest Hessian eigenvalue = 0.0001401383 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000062892 at pt 23 Maximum DWI gradient std dev = 0.523952748 at pt 27 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26292 NET REACTION COORDINATE UP TO THIS POINT = 6.60156 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388824 -0.723789 -0.630371 2 1 0 -2.887058 -1.232230 -1.467596 3 6 0 -2.388793 0.723877 -0.630404 4 1 0 -2.887038 1.232337 -1.467604 5 6 0 -1.808643 -1.410209 0.372387 6 1 0 -1.803737 -2.510752 0.384151 7 6 0 -1.808639 1.410318 0.372439 8 1 0 -1.803555 2.510780 0.384093 9 6 0 0.570829 0.675054 -1.395920 10 1 0 0.020463 1.378822 -2.021220 11 6 0 0.570730 -0.675069 -1.395897 12 1 0 0.020340 -1.378759 -2.021195 13 6 0 -1.157151 -0.760915 1.535072 14 1 0 -1.673808 -1.127189 2.463171 15 1 0 -0.094418 -1.129977 1.598681 16 6 0 -1.157113 0.760961 1.535075 17 1 0 -1.673757 1.127266 2.463158 18 1 0 -0.094365 1.129965 1.598676 19 6 0 1.496100 -1.137147 -0.315095 20 6 0 1.496185 1.137085 -0.315090 21 8 0 1.846089 -2.222789 0.110424 22 8 0 1.846257 2.222702 0.110462 23 8 0 2.042462 -0.000057 0.315635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098951 0.000000 3 C 1.447666 2.185294 0.000000 4 H 2.185316 2.464567 1.098946 0.000000 5 C 1.346590 2.140138 2.428268 3.395814 0.000000 6 H 2.136544 2.497433 3.440122 4.314308 1.100617 7 C 2.428304 3.395847 1.346653 2.140182 2.820527 8 H 3.440075 4.314262 2.136523 2.497425 3.921010 9 C 3.361900 3.949664 3.057410 3.503219 3.624516 10 H 3.487133 3.946868 2.857942 2.963361 4.105323 11 C 3.057347 3.503123 3.361816 3.949621 3.054288 12 H 2.857875 2.963259 3.487018 3.946788 3.012541 13 C 2.491493 3.497246 2.900144 3.997702 1.482518 14 H 3.200622 4.115087 3.675303 4.742392 2.114157 15 H 3.224587 4.148656 3.697263 4.772982 2.126239 16 C 2.900130 3.997694 2.491528 3.497273 2.547609 17 H 3.675275 4.742378 3.200645 4.115091 3.290637 18 H 3.697242 4.772957 3.224609 4.148683 3.300760 19 C 3.919554 4.533142 4.319169 5.114160 3.386520 20 C 4.319208 5.114171 3.919594 4.533212 4.228856 21 O 4.553050 5.086652 5.212090 6.068818 3.753129 22 O 5.212155 6.068862 4.553131 5.086767 5.159936 23 O 4.588574 5.385009 4.588582 5.385044 4.101555 6 7 8 9 10 6 H 0.000000 7 C 3.921091 0.000000 8 H 5.021533 1.100536 0.000000 9 C 4.353915 3.054435 3.489418 0.000000 10 H 4.923647 3.012674 3.223957 1.090501 0.000000 11 C 3.489470 3.624535 4.353761 1.350123 2.216369 12 H 3.224028 4.105313 4.923466 2.216338 2.757581 13 C 2.191945 2.547628 3.527972 3.693052 4.314216 14 H 2.500691 3.290636 4.192162 4.814463 5.409289 15 H 2.510656 3.300806 4.201368 3.559259 4.405786 16 C 3.528010 1.482523 2.191921 3.403513 3.796798 17 H 4.192176 2.114100 2.500694 4.487220 4.800344 18 H 4.201410 2.126262 2.510616 3.101135 3.630256 19 C 3.642068 4.228898 4.968295 2.303993 3.379122 20 C 4.968415 3.386623 3.642002 1.495979 2.268716 21 O 3.671386 5.159957 5.983433 3.506117 4.566007 22 O 5.983557 3.753246 3.671374 2.508210 2.930823 23 O 4.593640 4.101629 4.593565 2.356035 3.383885 11 12 13 14 15 11 C 0.000000 12 H 1.090462 0.000000 13 C 3.403457 3.796742 0.000000 14 H 4.487179 4.800309 1.123592 0.000000 15 H 3.101107 3.630229 1.126789 1.800506 0.000000 16 C 3.692997 4.314146 1.521876 2.166436 2.170026 17 H 4.814399 5.409209 2.166438 2.254455 2.887348 18 H 3.559209 4.405715 2.170020 2.887340 2.259942 19 C 1.495981 2.268705 3.256441 4.215113 2.488441 20 C 2.304022 3.379110 3.750426 4.784823 3.366320 21 O 2.508182 2.930793 3.631273 4.373263 2.678566 22 O 3.506161 4.566011 4.466760 5.398876 4.149876 23 O 2.356051 3.383869 3.507627 4.437679 2.736637 16 17 18 19 20 16 C 0.000000 17 H 1.123582 0.000000 18 H 1.126784 1.800503 0.000000 19 C 3.750397 4.784793 3.366288 0.000000 20 C 3.256466 4.215126 2.488454 2.274232 0.000000 21 O 4.466723 5.398846 4.149845 1.217447 3.404739 22 O 3.631314 4.373289 2.678595 3.404745 1.217460 23 O 3.507629 4.437678 2.736636 1.410427 1.410434 21 22 23 21 O 0.000000 22 O 4.445491 0.000000 23 O 2.240806 2.240815 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1334739 0.7602811 0.6187522 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8121661667 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000432 -0.000003 0.000143 Rot= 1.000000 0.000001 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.872787540479E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908428 -0.001891663 0.004836314 2 1 -0.000137561 -0.000327596 -0.000583983 3 6 0.000929372 0.001934102 0.004908863 4 1 -0.000134519 0.000326964 -0.000585690 5 6 -0.003323854 0.003296030 -0.002796693 6 1 -0.000021684 -0.000619782 0.000110523 7 6 -0.003330998 -0.003393273 -0.002875134 8 1 -0.000029490 0.000670860 0.000117698 9 6 0.002685406 -0.000048378 -0.002114502 10 1 0.000064810 -0.000053979 0.000064489 11 6 0.002715123 0.000076732 -0.002105660 12 1 0.000049693 0.000035827 0.000051932 13 6 -0.001752301 0.000191255 -0.000261497 14 1 -0.000384605 -0.000325263 0.001333776 15 1 0.000176072 -0.000065026 0.000055409 16 6 -0.001764163 -0.000188096 -0.000264970 17 1 -0.000384583 0.000324985 0.001343929 18 1 0.000177699 0.000067008 0.000053518 19 6 0.001199104 -0.000126162 -0.000508714 20 6 0.001213846 0.000137818 -0.000503128 21 8 0.000499393 0.000160663 -0.000166284 22 8 0.000488043 -0.000187503 -0.000177924 23 8 0.000156772 0.000004474 0.000067728 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908863 RMS 0.001508785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000042016 at pt 24 Maximum DWI gradient std dev = 0.470295146 at pt 28 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26344 NET REACTION COORDINATE UP TO THIS POINT = 6.86500 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395637 -0.724555 -0.622631 2 1 0 -2.887249 -1.231250 -1.468517 3 6 0 -2.395641 0.724666 -0.622561 4 1 0 -2.887221 1.231378 -1.468477 5 6 0 -1.818620 -1.407942 0.375634 6 1 0 -1.814751 -2.509635 0.391060 7 6 0 -1.818539 1.407975 0.375606 8 1 0 -1.814767 2.509762 0.391153 9 6 0 0.586297 0.674897 -1.407551 10 1 0 0.037347 1.379105 -2.034019 11 6 0 0.586250 -0.674857 -1.407563 12 1 0 0.037486 -1.378902 -2.034178 13 6 0 -1.167704 -0.760964 1.539316 14 1 0 -1.678157 -1.128397 2.474575 15 1 0 -0.103743 -1.128999 1.598901 16 6 0 -1.167646 0.761001 1.539301 17 1 0 -1.677984 1.128488 2.474650 18 1 0 -0.103626 1.128964 1.598799 19 6 0 1.502973 -1.137136 -0.318912 20 6 0 1.503069 1.137077 -0.318915 21 8 0 1.848825 -2.222784 0.109960 22 8 0 1.849014 2.222687 0.109955 23 8 0 2.044061 -0.000053 0.316413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101792 0.000000 3 C 1.449221 2.186991 0.000000 4 H 2.186958 2.462629 1.101809 0.000000 5 C 1.340336 2.138711 2.424327 3.392442 0.000000 6 H 2.133427 2.498509 3.438831 4.313149 1.101808 7 C 2.424294 3.392409 1.340259 2.138670 2.815917 8 H 3.438891 4.313208 2.133447 2.498528 3.917736 9 C 3.386221 3.962655 3.083932 3.518339 3.647134 10 H 3.512379 3.960683 2.887894 2.982408 4.125369 11 C 3.083867 3.518307 3.386232 3.962631 3.082305 12 H 2.888031 2.982591 3.512516 3.960744 3.041902 13 C 2.486596 3.496436 2.896314 3.996622 1.482035 14 H 3.204770 4.125586 3.679792 4.751635 2.122128 15 H 3.217384 4.143359 3.691038 4.767383 2.124851 16 C 2.896341 3.996633 2.486552 3.496416 2.546016 17 H 3.679939 4.751764 3.204812 4.125663 3.295318 18 H 3.691016 4.767347 3.217332 4.143316 3.297457 19 C 3.932127 4.539218 4.331016 5.119098 3.404219 20 C 4.331030 5.119127 3.932203 4.539277 4.241832 21 O 4.560355 5.089709 5.219151 6.070654 3.766259 22 O 5.219193 6.070704 4.560454 5.089800 5.167551 23 O 4.595391 5.386988 4.595415 5.387002 4.111686 6 7 8 9 10 6 H 0.000000 7 C 3.917642 0.000000 8 H 5.019396 1.101903 0.000000 9 C 4.375074 3.082254 3.516699 0.000000 10 H 4.943033 3.041617 3.254254 1.090742 0.000000 11 C 3.516569 3.647038 4.375163 1.349754 2.216417 12 H 3.254400 4.125357 4.943154 2.216291 2.758007 13 C 2.189751 2.545998 3.526275 3.717828 4.335985 14 H 2.503499 3.295233 4.194700 4.842574 5.436721 15 H 2.508502 3.297456 4.198433 3.573367 4.416855 16 C 3.526225 1.482034 2.189789 3.430403 3.821345 17 H 4.194758 2.122229 2.503515 4.517101 4.830452 18 H 4.198330 2.124847 2.508588 3.117741 3.644147 19 C 3.659932 4.241743 4.981110 2.304104 3.379515 20 C 4.981014 3.404236 3.660122 1.496399 2.269031 21 O 3.685524 5.167450 5.991491 3.506191 4.566367 22 O 5.991415 3.766334 3.685753 2.508572 2.930937 23 O 4.603694 4.111657 4.603836 2.356414 3.384303 11 12 13 14 15 11 C 0.000000 12 H 1.090627 0.000000 13 C 3.430432 3.821544 0.000000 14 H 4.517104 4.830635 1.127066 0.000000 15 H 3.117878 3.644402 1.127392 1.801550 0.000000 16 C 3.717774 4.336045 1.521965 2.169143 2.169687 17 H 4.842560 5.436854 2.169162 2.256885 2.888152 18 H 3.573221 4.416766 2.169707 2.888219 2.257963 19 C 1.496410 2.268973 3.275215 4.233584 2.501921 20 C 2.304087 3.379381 3.766778 4.801682 3.375643 21 O 2.508595 2.930942 3.644095 4.385053 2.688091 22 O 3.506165 4.566222 4.477258 5.409448 4.154999 23 O 2.356409 3.384205 3.519931 4.448115 2.744514 16 17 18 19 20 16 C 0.000000 17 H 1.127107 0.000000 18 H 1.127419 1.801588 0.000000 19 C 3.766707 4.801617 3.375498 0.000000 20 C 3.275228 4.233577 2.501831 2.274214 0.000000 21 O 4.477174 5.409359 4.154867 1.217447 3.404724 22 O 3.644145 4.385062 2.688064 3.404715 1.217438 23 O 3.519903 4.448057 2.744404 1.410451 1.410453 21 22 23 21 O 0.000000 22 O 4.445471 0.000000 23 O 2.240820 2.240812 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1318148 0.7546851 0.6157532 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2897686593 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000365 0.000004 0.000117 Rot= 1.000000 -0.000002 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.877825884755E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002748385 0.001675524 -0.003070957 2 1 0.000297686 0.000428742 0.000953133 3 6 -0.002777455 -0.001725048 -0.003171055 4 1 0.000296211 -0.000429378 0.000961240 5 6 -0.000749693 -0.002174113 0.003601943 6 1 0.000067054 -0.000167627 -0.000103079 7 6 -0.000731251 0.002286534 0.003700405 8 1 0.000073813 0.000108107 -0.000109418 9 6 0.002456729 0.000348507 -0.001718833 10 1 0.000297447 -0.000161091 0.000037274 11 6 0.002504966 -0.000300601 -0.001694398 12 1 0.000250210 0.000105561 0.000001385 13 6 -0.001333700 0.000121187 0.002084854 14 1 0.000218338 0.000262987 -0.000959738 15 1 -0.000033322 0.000001058 -0.000000485 16 6 -0.001318565 -0.000112258 0.002100021 17 1 0.000226647 -0.000268631 -0.000987748 18 1 -0.000048435 -0.000006797 0.000000930 19 6 0.001081681 -0.000069005 -0.000549291 20 6 0.001075966 0.000060058 -0.000549249 21 8 0.000430491 0.000263911 -0.000226225 22 8 0.000437882 -0.000245950 -0.000218891 23 8 0.000025684 -0.000001676 -0.000081818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700405 RMS 0.001303494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000024180 at pt 23 Maximum DWI gradient std dev = 0.439319171 at pt 28 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26444 NET REACTION COORDINATE UP TO THIS POINT = 7.12944 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401351 -0.723704 -0.622063 2 1 0 -2.896078 -1.232480 -1.459802 3 6 0 -2.401281 0.723774 -0.622166 4 1 0 -2.896045 1.232583 -1.459821 5 6 0 -1.829919 -1.409614 0.383672 6 1 0 -1.829297 -2.511484 0.398624 7 6 0 -1.829836 1.409720 0.383677 8 1 0 -1.829040 2.511484 0.398508 9 6 0 0.601611 0.675090 -1.418444 10 1 0 0.058325 1.378777 -2.049143 11 6 0 0.601619 -0.675056 -1.418491 12 1 0 0.057647 -1.379029 -2.048871 13 6 0 -1.175368 -0.760804 1.545410 14 1 0 -1.684684 -1.128311 2.477567 15 1 0 -0.110726 -1.128754 1.599878 16 6 0 -1.175363 0.760861 1.545410 17 1 0 -1.684821 1.128348 2.477363 18 1 0 -0.110807 1.128793 1.600021 19 6 0 1.509361 -1.137101 -0.322529 20 6 0 1.509437 1.137038 -0.322471 21 8 0 1.851458 -2.222564 0.109314 22 8 0 1.851632 2.222477 0.109355 23 8 0 2.045030 -0.000055 0.317057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097914 0.000000 3 C 1.447478 2.184808 0.000000 4 H 2.184862 2.465062 1.097882 0.000000 5 C 1.344808 2.136930 2.426831 3.393567 0.000000 6 H 2.136633 2.495520 3.440359 4.313908 1.101971 7 C 2.426858 3.393598 1.344913 2.136975 2.819334 8 H 3.440283 4.313833 2.136620 2.495491 3.921127 9 C 3.407143 3.984264 3.107054 3.542048 3.675044 10 H 3.536523 3.986789 2.918040 3.016120 4.154418 11 C 3.107168 3.542077 3.407091 3.984275 3.114442 12 H 2.917516 3.015455 3.536042 3.986451 3.079140 13 C 2.490451 3.494942 2.899176 3.995715 1.482911 14 H 3.207027 4.120826 3.681314 4.748078 2.117692 15 H 3.216838 4.138911 3.689984 4.763998 2.124539 16 C 2.899124 3.995694 2.490509 3.494951 2.547360 17 H 3.681026 4.747834 3.206880 4.120601 3.293303 18 H 3.689985 4.764017 3.216897 4.138956 3.298236 19 C 3.943892 4.550865 4.341170 5.129955 3.424000 20 C 4.341241 5.129980 3.943897 4.550931 4.258565 21 O 4.568137 5.097204 5.225109 6.077747 3.780039 22 O 5.225210 6.077806 4.568206 5.097317 5.178914 23 O 4.601729 5.393574 4.601711 5.393599 4.123897 6 7 8 9 10 6 H 0.000000 7 C 3.921233 0.000000 8 H 5.022969 1.101864 0.000000 9 C 4.400602 3.114363 3.547072 0.000000 10 H 4.968784 3.079728 3.291834 1.090008 0.000000 11 C 3.547355 3.675062 4.400413 1.350146 2.216106 12 H 3.291389 4.154155 4.968435 2.216470 2.757807 13 C 2.192629 2.547377 3.528533 3.742175 4.361264 14 H 2.501217 3.293486 4.194215 4.863980 5.460282 15 H 2.511661 3.298233 4.200861 3.587693 4.430761 16 C 3.528596 1.482895 2.192570 3.456794 3.850276 17 H 4.194092 2.117481 2.501101 4.539882 4.857009 18 H 4.200974 2.124494 2.511532 3.134408 3.661625 19 C 3.681797 4.258551 4.997698 2.304143 3.378808 20 C 4.997883 3.423996 3.681623 1.496229 2.268383 21 O 3.703395 5.178870 6.003409 3.506075 4.565515 22 O 6.003608 3.780084 3.703307 2.508212 2.930340 23 O 4.617829 4.123893 4.617671 2.356107 3.383353 11 12 13 14 15 11 C 0.000000 12 H 1.090349 0.000000 13 C 3.456841 3.849855 0.000000 14 H 4.540032 4.856667 1.124002 0.000000 15 H 3.134298 3.661195 1.127749 1.802133 0.000000 16 C 3.742224 4.360998 1.521665 2.167324 2.169577 17 H 4.863924 5.459847 2.167250 2.256658 2.888298 18 H 3.587874 4.430797 2.169528 2.888199 2.257547 19 C 1.496200 2.268536 3.292198 4.247651 2.514040 20 C 2.304144 3.379163 3.781397 4.813982 3.384400 21 O 2.508200 2.930370 3.655242 4.394350 2.695990 22 O 3.506073 4.565870 4.486084 5.416801 4.159718 23 O 2.356096 3.383618 3.529668 4.455506 2.750795 16 17 18 19 20 16 C 0.000000 17 H 1.123891 0.000000 18 H 1.127669 1.802013 0.000000 19 C 3.781428 4.813985 3.384585 0.000000 20 C 3.292209 4.247638 2.514206 2.274138 0.000000 21 O 4.486072 5.416783 4.159842 1.217271 3.404459 22 O 3.655308 4.394437 2.696182 3.404473 1.217271 23 O 3.529699 4.455559 2.750987 1.410278 1.410260 21 22 23 21 O 0.000000 22 O 4.445041 0.000000 23 O 2.240574 2.240578 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1288273 0.7489706 0.6127082 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.6895977655 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000369 -0.000006 0.000160 Rot= 1.000000 0.000003 0.000054 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.882376226530E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219999 -0.001181840 0.003751140 2 1 -0.000539625 -0.000533660 -0.001279202 3 6 0.000265131 0.001243798 0.003893815 4 1 -0.000539837 0.000535770 -0.001296364 5 6 -0.001985237 0.001439129 -0.000771656 6 1 -0.000056430 0.000250665 0.000086924 7 6 -0.002026797 -0.001567729 -0.000910222 8 1 -0.000061770 -0.000182992 0.000091697 9 6 0.002502952 -0.000609505 -0.001528731 10 1 0.000030443 0.000154415 -0.000242944 11 6 0.002341177 0.000447485 -0.001602169 12 1 0.000168435 0.000010790 -0.000134545 13 6 -0.001198175 -0.000211892 -0.000401883 14 1 -0.000267886 -0.000238558 0.000821558 15 1 -0.000200807 0.000055539 0.000110927 16 6 -0.001220615 0.000174818 -0.000439697 17 1 -0.000295456 0.000257818 0.000891685 18 1 -0.000152763 -0.000040948 0.000110702 19 6 0.000893491 0.000086938 -0.000564078 20 6 0.000884438 -0.000086373 -0.000577349 21 8 0.000524805 -0.000068360 -0.000076622 22 8 0.000523390 0.000068411 -0.000074126 23 8 0.000191135 -0.000003717 0.000141140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003893815 RMS 0.001051671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017603 at pt 23 Maximum DWI gradient std dev = 0.443903188 at pt 28 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 7.39385 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408801 -0.724489 -0.615380 2 1 0 -2.897077 -1.230965 -1.464119 3 6 0 -2.408857 0.724614 -0.615229 4 1 0 -2.897052 1.231074 -1.464098 5 6 0 -1.839228 -1.408456 0.388146 6 1 0 -1.837040 -2.509425 0.403449 7 6 0 -1.839325 1.408528 0.388229 8 1 0 -1.837131 2.509575 0.403587 9 6 0 0.617361 0.674572 -1.429935 10 1 0 0.076463 1.379305 -2.062783 11 6 0 0.617152 -0.674617 -1.429836 12 1 0 0.077489 -1.378625 -2.063364 13 6 0 -1.185149 -0.761031 1.549595 14 1 0 -1.691642 -1.128878 2.485413 15 1 0 -0.121087 -1.128012 1.603747 16 6 0 -1.185012 0.761057 1.549599 17 1 0 -1.691037 1.129070 2.485932 18 1 0 -0.120652 1.127858 1.603314 19 6 0 1.515932 -1.137042 -0.326042 20 6 0 1.516042 1.136978 -0.326139 21 8 0 1.854005 -2.222649 0.108813 22 8 0 1.854175 2.222551 0.108815 23 8 0 2.046490 -0.000059 0.317911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102402 0.000000 3 C 1.449104 2.187068 0.000000 4 H 2.186993 2.462039 1.102459 0.000000 5 C 1.341375 2.140428 2.425124 3.393658 0.000000 6 H 2.133289 2.499190 3.438560 4.313084 1.101078 7 C 2.425138 3.393664 1.341279 2.140418 2.816985 8 H 3.438644 4.313172 2.133293 2.499249 3.918062 9 C 3.431986 3.997939 3.134365 3.558365 3.698547 10 H 3.563350 4.001731 2.949720 3.036805 4.177144 11 C 3.134042 3.558160 3.431933 3.997807 3.142830 12 H 2.950625 3.037917 3.564074 4.002192 3.112007 13 C 2.487122 3.497715 2.896733 3.997679 1.481871 14 H 3.208234 4.130654 3.682908 4.756157 2.120962 15 H 3.212630 4.138662 3.686457 4.762661 2.123286 16 C 2.896832 3.997726 2.487087 3.497766 2.546323 17 H 3.683613 4.756806 3.208746 4.131297 3.295711 18 H 3.686383 4.762534 3.212541 4.138607 3.295911 19 C 3.956949 4.558365 4.353545 5.135910 3.441050 20 C 4.353518 5.135930 3.957075 4.558421 4.271683 21 O 4.576075 5.101993 5.232838 6.080691 3.792217 22 O 5.232826 6.080731 4.576187 5.102082 5.186855 23 O 4.609279 5.397186 4.609340 5.397208 4.133681 6 7 8 9 10 6 H 0.000000 7 C 3.917984 0.000000 8 H 5.019000 1.101156 0.000000 9 C 4.418508 3.143202 3.571214 0.000000 10 H 4.986583 3.111038 3.319990 1.090741 0.000000 11 C 3.570786 3.698532 4.418600 1.349188 2.216204 12 H 3.321037 4.177643 4.986955 2.215471 2.757930 13 C 2.189862 2.546313 3.526369 3.766643 4.384288 14 H 2.502325 3.295212 4.194461 4.890181 5.486644 15 H 2.508687 3.296038 4.197289 3.605252 4.446247 16 C 3.526309 1.481933 2.189958 3.483338 3.875932 17 H 4.194842 2.121426 2.502658 4.568291 4.886459 18 H 4.197082 2.123452 2.508942 3.154478 3.679993 19 C 3.695675 4.271751 5.007315 2.303899 3.379399 20 C 5.007166 3.441301 3.695983 1.496600 2.268709 21 O 3.713874 5.186927 6.008771 3.505841 4.566132 22 O 6.008617 3.792446 3.714164 2.508725 2.930386 23 O 4.624504 4.133839 4.624729 2.356375 3.383985 11 12 13 14 15 11 C 0.000000 12 H 1.090056 0.000000 13 C 3.483213 3.876744 0.000000 14 H 4.567939 4.887082 1.125878 0.000000 15 H 3.154868 3.681025 1.126870 1.801104 0.000000 16 C 3.766429 4.384705 1.522088 2.168934 2.168744 17 H 4.890221 5.487468 2.169132 2.257948 2.887457 18 H 3.604618 4.445924 2.168857 2.887726 2.255870 19 C 1.496664 2.268429 3.309870 4.265311 2.530612 20 C 2.303916 3.378705 3.797006 4.829924 3.396298 21 O 2.508715 2.930314 3.667239 4.406379 2.708145 22 O 3.505889 4.565462 4.496121 5.427072 4.166864 23 O 2.356407 3.383471 3.541132 4.466086 2.761167 16 17 18 19 20 16 C 0.000000 17 H 1.126151 0.000000 18 H 1.127072 1.801423 0.000000 19 C 3.796828 4.829814 3.395672 0.000000 20 C 3.309895 4.265344 2.530147 2.274020 0.000000 21 O 4.495997 5.426973 4.166377 1.217348 3.404482 22 O 3.667217 4.406235 2.707734 3.404464 1.217369 23 O 3.541039 4.465910 2.760609 1.410282 1.410330 21 22 23 21 O 0.000000 22 O 4.445200 0.000000 23 O 2.240687 2.240693 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1268935 0.7434699 0.6097026 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1514065749 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000270 0.000008 0.000051 Rot= 1.000000 -0.000006 0.000096 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.886705182456E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002339097 0.000932149 -0.002146541 2 1 0.000487343 0.000560492 0.001383403 3 6 -0.002390062 -0.000980517 -0.002302089 4 1 0.000492109 -0.000564548 0.001415417 5 6 -0.000817038 -0.000905553 0.001759859 6 1 -0.000061861 -0.000579937 0.000052632 7 6 -0.000740340 0.000992060 0.001918927 8 1 -0.000065625 0.000527357 0.000055772 9 6 0.002078146 0.000864369 -0.001351557 10 1 0.000397777 -0.000171771 -0.000081502 11 6 0.002416088 -0.000529709 -0.001207085 12 1 0.000120735 -0.000160584 -0.000296374 13 6 -0.001444566 0.000405363 0.001478183 14 1 -0.000020474 0.000111006 -0.000312262 15 1 0.000400174 -0.000154156 -0.000040508 16 6 -0.001410806 -0.000302125 0.001560763 17 1 0.000050396 -0.000160963 -0.000477423 18 1 0.000275547 0.000120385 -0.000043548 19 6 0.000858707 -0.000040390 -0.000515551 20 6 0.000896180 0.000063515 -0.000470421 21 8 0.000397710 0.000191817 -0.000184313 22 8 0.000385511 -0.000233161 -0.000207867 23 8 0.000033446 0.000014899 0.000012085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416088 RMS 0.000972649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014423 at pt 23 Maximum DWI gradient std dev = 0.457707108 at pt 56 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 7.65840 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416619 -0.723610 -0.612810 2 1 0 -2.910166 -1.232402 -1.450427 3 6 0 -2.416434 0.723690 -0.613015 4 1 0 -2.910123 1.232620 -1.450314 5 6 0 -1.849182 -1.409227 0.394059 6 1 0 -1.852858 -2.512090 0.412253 7 6 0 -1.848573 1.409189 0.393706 8 1 0 -1.852456 2.512077 0.412061 9 6 0 0.632827 0.675317 -1.440327 10 1 0 0.102750 1.378585 -2.081786 11 6 0 0.633151 -0.675129 -1.440594 12 1 0 0.100351 -1.379743 -2.080658 13 6 0 -1.192474 -0.760736 1.554884 14 1 0 -1.696324 -1.129356 2.490975 15 1 0 -0.126039 -1.127770 1.602710 16 6 0 -1.192697 0.760818 1.554810 17 1 0 -1.697759 1.129118 2.489454 18 1 0 -0.127046 1.128176 1.603813 19 6 0 1.522164 -1.137039 -0.329639 20 6 0 1.522203 1.136989 -0.329355 21 8 0 1.856618 -2.222412 0.108175 22 8 0 1.856829 2.222330 0.108211 23 8 0 2.047066 -0.000039 0.318706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097297 0.000000 3 C 1.447300 2.184336 0.000000 4 H 2.184444 2.465022 1.097182 0.000000 5 C 1.343816 2.135201 2.425966 3.392148 0.000000 6 H 2.137111 2.495012 3.440795 4.313910 1.103019 7 C 2.425816 3.392021 1.343824 2.135058 2.818416 8 H 3.440685 4.313785 2.137097 2.494817 3.921347 9 C 3.455562 4.023965 3.159870 3.586528 3.724335 10 H 3.595044 4.036525 2.988723 3.081796 4.208533 11 C 3.160487 3.586885 3.455655 4.024225 3.172827 12 H 2.986676 3.079304 3.593412 4.035434 3.150520 13 C 2.489740 3.493542 2.898515 3.994372 1.483011 14 H 3.211999 4.125371 3.686068 4.752473 2.121026 15 H 3.212262 4.133275 3.685546 4.758521 2.123506 16 C 2.898290 3.994255 2.489654 3.493267 2.547040 17 H 3.684210 4.750724 3.210324 4.123386 3.294967 18 H 3.685739 4.758830 3.212356 4.133293 3.296615 19 C 3.970532 4.572835 4.365223 5.149405 3.458873 20 C 4.365375 5.149438 3.970409 4.572878 4.286349 21 O 4.585497 5.111907 5.240096 6.089988 3.804728 22 O 5.240305 6.090055 4.585506 5.111982 5.196580 23 O 4.616900 5.405803 4.616787 5.405794 4.143941 6 7 8 9 10 6 H 0.000000 7 C 3.921325 0.000000 8 H 5.024167 1.103048 0.000000 9 C 4.446375 3.171686 3.603007 0.000000 10 H 5.018166 3.152247 3.365547 1.089512 0.000000 11 C 3.603846 3.723975 4.446218 1.350446 2.215896 12 H 3.363309 4.207009 5.017307 2.217391 2.758329 13 C 2.192933 2.547033 3.528871 3.790154 4.413578 14 H 2.501508 3.296351 4.195986 4.912935 5.516936 15 H 2.513053 3.296206 4.200791 3.617606 4.462025 16 C 3.528906 1.482808 2.192730 3.508660 3.909558 17 H 4.194904 2.119751 2.500413 4.591378 4.919380 18 H 4.201164 2.122965 2.512467 3.170060 3.701236 19 C 3.719132 4.285834 5.025358 2.304167 3.378331 20 C 5.025615 3.458185 3.718721 1.496125 2.268090 21 O 3.733174 5.196008 6.022040 3.506046 4.564993 22 O 6.022371 3.804302 3.732971 2.507868 2.929981 23 O 4.639888 4.143375 4.639581 2.355923 3.382799 11 12 13 14 15 11 C 0.000000 12 H 1.090888 0.000000 13 C 3.509006 3.907907 0.000000 14 H 4.592386 4.918391 1.125172 0.000000 15 H 3.169062 3.698911 1.128842 1.804110 0.000000 16 C 3.790529 4.412550 1.521555 2.168595 2.169520 17 H 4.912609 5.514844 2.168014 2.258475 2.889665 18 H 3.619147 4.462812 2.169221 2.888969 2.255946 19 C 1.495971 2.268596 3.326002 4.279555 2.539809 20 C 2.304135 3.379744 3.810668 4.842468 3.402750 21 O 2.507916 2.930112 3.677829 4.415417 2.713449 22 O 3.505918 4.566322 4.504420 5.434727 4.169947 23 O 2.355853 3.383819 3.549847 4.472927 2.764567 16 17 18 19 20 16 C 0.000000 17 H 1.124408 0.000000 18 H 1.128257 1.803191 0.000000 19 C 3.810968 4.842588 3.404311 0.000000 20 C 3.325998 4.279474 2.541110 2.274028 0.000000 21 O 4.504524 5.434781 4.171127 1.217199 3.404239 22 O 3.678080 4.415940 2.714730 3.404273 1.217129 23 O 3.550059 4.473350 2.766068 1.410192 1.410070 21 22 23 21 O 0.000000 22 O 4.444742 0.000000 23 O 2.240432 2.240407 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244982 0.7379272 0.6066192 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5733209611 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000375 -0.000013 0.000112 Rot= 1.000000 0.000012 -0.000009 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.890641089858E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037160 -0.000869381 0.003110471 2 1 -0.000770016 -0.000678467 -0.001676236 3 6 0.000005025 0.000832744 0.003215049 4 1 -0.000791376 0.000689598 -0.001749998 5 6 -0.001503442 0.000199396 0.000542249 6 1 0.000006204 0.000936426 -0.000023863 7 6 -0.001656017 -0.000103753 0.000384541 8 1 0.000036789 -0.000940288 -0.000049005 9 6 0.002544604 -0.001512654 -0.001486228 10 1 -0.000200138 0.000379204 -0.000345999 11 6 0.001844788 0.000832980 -0.001777272 12 1 0.000354682 0.000292180 0.000085166 13 6 -0.000600192 -0.000620844 -0.000102288 14 1 0.000035437 -0.000009945 -0.000030773 15 1 -0.000706238 0.000220197 0.000140198 16 6 -0.000668653 0.000317164 -0.000315343 17 1 -0.000168101 0.000154793 0.000431266 18 1 -0.000345515 -0.000129013 0.000151506 19 6 0.000712739 0.000058692 -0.000331010 20 6 0.000606707 -0.000143112 -0.000464026 21 8 0.000512553 -0.000136178 -0.000032130 22 8 0.000552952 0.000273172 0.000042155 23 8 0.000234369 -0.000042913 0.000281572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215049 RMS 0.000931689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016259 at pt 23 Maximum DWI gradient std dev = 0.533988905 at pt 27 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26445 NET REACTION COORDINATE UP TO THIS POINT = 7.92286 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424279 -0.724619 -0.606914 2 1 0 -2.912936 -1.231131 -1.455196 3 6 0 -2.424484 0.724624 -0.606792 4 1 0 -2.912810 1.230843 -1.455750 5 6 0 -1.857926 -1.408840 0.398993 6 1 0 -1.858329 -2.509083 0.415162 7 6 0 -1.859217 1.409311 0.399891 8 1 0 -1.858627 2.509226 0.415332 9 6 0 0.649444 0.674127 -1.452832 10 1 0 0.120401 1.380102 -2.095599 11 6 0 0.648710 -0.674426 -1.452358 12 1 0 0.123972 -1.378113 -2.097446 13 6 0 -1.200769 -0.761052 1.558446 14 1 0 -1.705912 -1.128380 2.493215 15 1 0 -0.137350 -1.128037 1.609483 16 6 0 -1.200129 0.761061 1.558640 17 1 0 -1.702332 1.129234 2.496842 18 1 0 -0.134772 1.127060 1.606847 19 6 0 1.527915 -1.137023 -0.332058 20 6 0 1.528097 1.136925 -0.332587 21 8 0 1.858900 -2.222572 0.107919 22 8 0 1.858999 2.222454 0.107935 23 8 0 2.047864 -0.000094 0.320421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102235 0.000000 3 C 1.449243 2.187088 0.000000 4 H 2.187011 2.461974 1.102474 0.000000 5 C 1.341925 2.140711 2.425749 3.394227 0.000000 6 H 2.132897 2.498719 3.438282 4.312689 1.100362 7 C 2.426234 3.394644 1.342287 2.141335 2.818151 8 H 3.438416 4.312855 2.133011 2.499303 3.918101 9 C 3.481356 4.039872 3.188631 3.605494 3.748988 10 H 3.622351 4.053367 3.020371 3.103554 4.232607 11 C 3.187563 3.604893 3.480927 4.039120 3.201577 12 H 3.023627 3.107555 3.624664 4.054685 3.187644 13 C 2.487386 3.497789 2.897062 3.998013 1.481829 14 H 3.207784 4.130062 3.682393 4.755719 2.118380 15 H 3.210173 4.136033 3.684456 4.760583 2.122386 16 C 2.897484 3.998217 2.487864 3.498645 2.546753 17 H 3.686636 4.759778 3.212127 4.135042 3.296513 18 H 3.683924 4.759765 3.210130 4.136154 3.295294 19 C 3.983147 4.581643 4.377519 5.156502 3.474513 20 C 4.377428 5.156618 3.983475 4.581699 4.298986 21 O 4.593525 5.118272 5.248253 6.094289 3.815978 22 O 5.248115 6.094423 4.593752 5.118453 5.204473 23 O 4.624386 5.410897 4.624590 5.410940 4.152823 6 7 8 9 10 6 H 0.000000 7 C 3.918424 0.000000 8 H 5.018309 1.100024 0.000000 9 C 4.462191 3.204132 3.626024 0.000000 10 H 5.034387 3.185469 3.390613 1.091529 0.000000 11 C 3.624754 3.749999 4.462136 1.348554 2.216744 12 H 3.394379 4.235501 5.035491 2.214349 2.758218 13 C 2.189771 2.546817 3.526217 3.814554 4.436449 14 H 2.499576 3.293233 4.192029 4.936398 5.539415 15 H 2.509076 3.296373 4.197437 3.639315 4.481610 16 C 3.526275 1.482337 2.190172 3.535172 3.934524 17 H 4.194649 2.121382 2.502298 4.619296 4.947303 18 H 4.196701 2.123704 2.510333 3.190890 3.719846 19 C 3.729280 4.300260 5.032137 2.303934 3.380398 20 C 5.031936 3.476293 3.729945 1.497051 2.269131 21 O 3.740893 5.205787 6.025316 3.505652 4.566961 22 O 6.024977 3.817273 3.741320 2.509249 2.930502 23 O 4.643527 4.154277 4.643960 2.356815 3.384850 11 12 13 14 15 11 C 0.000000 12 H 1.089341 0.000000 13 C 3.534547 3.937163 0.000000 14 H 4.617128 4.948234 1.124230 0.000000 15 H 3.193513 3.724534 1.126119 1.800381 0.000000 16 C 3.813784 4.438049 1.522113 2.167772 2.168128 17 H 4.937284 5.543434 2.169178 2.257620 2.886493 18 H 3.635648 4.479356 2.168792 2.888103 2.255100 19 C 1.497354 2.268430 3.340821 4.294169 2.557884 20 C 2.303954 3.378123 3.824269 4.855469 3.416929 21 O 2.509139 2.930311 3.688041 4.426600 2.727218 22 O 3.505885 4.564878 4.513033 5.442999 4.179215 23 O 2.356926 3.383250 3.558845 4.481618 2.776526 16 17 18 19 20 16 C 0.000000 17 H 1.126047 0.000000 18 H 1.127504 1.802592 0.000000 19 C 3.823571 4.855213 3.413203 0.000000 20 C 3.340843 4.294345 2.554728 2.273949 0.000000 21 O 4.512685 5.442787 4.176308 1.217188 3.404365 22 O 3.687612 4.425504 2.724288 3.404306 1.217345 23 O 3.558371 4.480642 2.772952 1.410208 1.410457 21 22 23 21 O 0.000000 22 O 4.445026 0.000000 23 O 2.240597 2.240655 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1222839 0.7326266 0.6036987 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0341136460 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000177 0.000016 0.000006 Rot= 1.000000 -0.000020 0.000134 -0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.894526793750E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005850 0.000889726 -0.001341713 2 1 0.000499074 0.000530732 0.001306282 3 6 -0.001952645 -0.000550322 -0.001107883 4 1 0.000564671 -0.000560773 0.001470402 5 6 -0.000823263 0.000073179 0.000667411 6 1 -0.000071639 -0.001010051 0.000118487 7 6 -0.000590443 -0.000727844 0.000635376 8 1 -0.000162229 0.001182316 0.000189838 9 6 0.001696521 0.001866778 -0.001142423 10 1 0.000689830 -0.000550646 0.000207501 11 6 0.002840634 -0.000786529 -0.000679730 12 1 -0.000192950 -0.000520188 -0.000468536 13 6 -0.001550044 0.000783138 0.000625709 14 1 -0.000335541 -0.000184563 0.000675352 15 1 0.000898420 -0.000298906 -0.000077677 16 6 -0.001413989 -0.000049616 0.001105739 17 1 0.000151301 -0.000161090 -0.000419373 18 1 0.000035411 0.000086803 -0.000109888 19 6 0.000601452 0.000256972 -0.000791300 20 6 0.000823580 -0.000058113 -0.000498023 21 8 0.000330415 0.000016929 -0.000065111 22 8 0.000241454 -0.000320764 -0.000226870 23 8 -0.000274170 0.000092831 -0.000073567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840634 RMS 0.000858467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016421 at pt 23 Maximum DWI gradient std dev = 0.547013178 at pt 55 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26422 NET REACTION COORDINATE UP TO THIS POINT = 8.18707 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433329 -0.723439 -0.603139 2 1 0 -2.925143 -1.231186 -1.444180 3 6 0 -2.432852 0.723972 -0.602923 4 1 0 -2.925532 1.232649 -1.442094 5 6 0 -1.868645 -1.409257 0.405008 6 1 0 -1.874396 -2.512019 0.424831 7 6 0 -1.864853 1.408076 0.402427 8 1 0 -1.873337 2.511991 0.424470 9 6 0 0.664387 0.675619 -1.461790 10 1 0 0.151925 1.377736 -2.116934 11 6 0 0.665720 -0.674964 -1.462792 12 1 0 0.144807 -1.381144 -2.113355 13 6 0 -1.207762 -0.760740 1.563446 14 1 0 -1.704840 -1.130561 2.506121 15 1 0 -0.138886 -1.126319 1.604515 16 6 0 -1.209281 0.760870 1.562812 17 1 0 -1.714176 1.128679 2.496165 18 1 0 -0.145563 1.128895 1.611392 19 6 0 1.534258 -1.136907 -0.336671 20 6 0 1.534139 1.136939 -0.335419 21 8 0 1.861172 -2.222335 0.107351 22 8 0 1.861512 2.222318 0.107370 23 8 0 2.048158 0.000043 0.320710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098653 0.000000 3 C 1.447411 2.184653 0.000000 4 H 2.184580 2.463836 1.098041 0.000000 5 C 1.343717 2.137147 2.425885 3.392412 0.000000 6 H 2.137322 2.497560 3.440900 4.314259 1.102956 7 C 2.424393 3.391146 1.342143 2.134964 2.817336 8 H 3.440578 4.313875 2.136727 2.495574 3.921299 9 C 3.505779 4.064596 3.214480 3.632931 3.774638 10 H 3.659241 4.089917 3.066058 3.153918 4.267344 11 C 3.216435 3.633734 3.506786 4.066510 3.232780 12 H 3.059430 3.145612 3.654757 4.087724 3.224427 13 C 2.489477 3.495216 2.897994 3.994697 1.483010 14 H 3.219308 4.135716 3.692621 4.760594 2.125836 15 H 3.209442 4.131437 3.682206 4.755203 2.123897 16 C 2.897035 3.994305 2.487749 3.492500 2.546511 17 H 3.681469 4.749919 3.206966 4.121660 3.292099 18 H 3.683635 4.757370 3.209181 4.130711 3.296451 19 C 3.997962 4.595837 4.389957 5.169766 3.493424 20 C 4.390157 5.169387 3.997389 4.595928 4.313964 21 O 4.603719 5.128200 5.255841 6.103297 3.828999 22 O 5.256231 6.102956 4.603382 5.127970 5.214499 23 O 4.632563 5.418900 4.632129 5.418891 4.163481 6 7 8 9 10 6 H 0.000000 7 C 3.920171 0.000000 8 H 5.024010 1.104168 0.000000 9 C 4.490635 3.226276 3.656540 0.000000 10 H 5.069195 3.227304 3.441940 1.088485 0.000000 11 C 3.659246 3.771193 4.490574 1.350584 2.214829 12 H 3.434887 4.260004 5.066553 2.219183 2.758892 13 C 2.192675 2.546271 3.528601 3.836681 4.468447 14 H 2.503786 3.300881 4.198791 4.961839 5.577793 15 H 2.514720 3.293499 4.199777 3.646157 4.494891 16 C 3.528340 1.481603 2.191625 3.558950 3.971642 17 H 4.191751 2.117665 2.496158 4.639853 4.982474 18 H 4.201553 2.120259 2.511363 3.210285 3.748444 19 C 3.753630 4.310123 5.050297 2.303871 3.376923 20 C 5.050841 3.488707 3.752212 1.495994 2.267663 21 O 3.760211 5.210587 6.038292 3.506086 4.563933 22 O 6.039184 3.825683 3.759463 2.507519 2.929767 23 O 4.659156 4.159434 4.658194 2.355532 3.381692 11 12 13 14 15 11 C 0.000000 12 H 1.092370 0.000000 13 C 3.560254 3.966510 0.000000 14 H 4.645363 4.982323 1.128048 0.000000 15 H 3.203043 3.737376 1.130411 1.806965 0.000000 16 C 3.838167 4.464973 1.521611 2.170926 2.170015 17 H 4.958868 5.568007 2.167101 2.259282 2.891642 18 H 3.655502 4.500927 2.168245 2.887391 2.255234 19 C 1.495292 2.268662 3.357174 4.309671 2.562758 20 C 2.303935 3.381131 3.837303 4.868973 3.418288 21 O 2.507751 2.930025 3.697949 4.434243 2.728184 22 O 3.505649 4.567673 4.520977 5.451117 4.178087 23 O 2.355345 3.384537 3.567099 4.487681 2.774889 16 17 18 19 20 16 C 0.000000 17 H 1.123098 0.000000 18 H 1.126632 1.800936 0.000000 19 C 3.838828 4.869308 3.427916 0.000000 20 C 3.357241 4.309233 2.571290 2.273847 0.000000 21 O 4.521677 5.451500 4.185674 1.217449 3.404074 22 O 3.699178 4.437109 2.736057 3.404213 1.217080 23 O 3.568275 4.490165 2.784345 1.410284 1.409699 21 22 23 21 O 0.000000 22 O 4.444653 0.000000 23 O 2.240414 2.240280 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1204638 0.7273463 0.6006674 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4959715917 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000388 -0.000015 0.000049 Rot= 1.000000 0.000038 -0.000004 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.897884026310E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342249 -0.001272285 0.002328735 2 1 -0.000423574 -0.000377758 -0.000803879 3 6 -0.000719355 -0.000058145 0.000970372 4 1 -0.000638804 0.000479048 -0.001255132 5 6 -0.001312576 0.000150544 0.000686866 6 1 -0.000021266 0.000924876 -0.000067656 7 6 -0.001717314 0.002186881 0.001390428 8 1 0.000245553 -0.001542535 -0.000268803 9 6 0.002972291 -0.002412362 -0.001573655 10 1 -0.000739275 0.000894773 -0.000546654 11 6 0.000837214 0.000502732 -0.002399147 12 1 0.000840149 0.001020909 0.000636099 13 6 -0.000231526 -0.001334745 0.001063754 14 1 0.000732843 0.000537419 -0.001770357 15 1 -0.001577400 0.000445484 0.000064073 16 6 -0.000557684 -0.000664577 -0.000198803 17 1 -0.000577458 0.000404295 0.001208345 18 1 0.000759514 0.000117443 0.000145351 19 6 0.000966081 -0.000560225 0.000363335 20 6 0.000449465 0.000069746 -0.000369305 21 8 0.000299003 0.000388400 -0.000246169 22 8 0.000501523 0.000325466 0.000134757 23 8 0.000254845 -0.000225383 0.000507444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972291 RMS 0.001010428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023652 at pt 22 Maximum DWI gradient std dev = 0.670534327 at pt 53 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26304 NET REACTION COORDINATE UP TO THIS POINT = 8.45011 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441254 -0.724862 -0.597170 2 1 0 -2.935969 -1.233008 -1.437290 3 6 0 -2.441472 0.723841 -0.598731 4 1 0 -2.934457 1.230292 -1.442484 5 6 0 -1.873279 -1.408105 0.406998 6 1 0 -1.881534 -2.509879 0.427921 7 6 0 -1.879466 1.410704 0.411262 8 1 0 -1.881182 2.509827 0.427174 9 6 0 0.682154 0.673868 -1.475359 10 1 0 0.168190 1.381534 -2.130543 11 6 0 0.679978 -0.674778 -1.473881 12 1 0 0.176647 -1.377063 -2.134845 13 6 0 -1.214885 -0.760928 1.565603 14 1 0 -1.721066 -1.127479 2.495810 15 1 0 -0.153786 -1.129091 1.615474 16 6 0 -1.212986 0.760964 1.566926 17 1 0 -1.707163 1.130284 2.513391 18 1 0 -0.143106 1.125837 1.604998 19 6 0 1.538813 -1.137104 -0.336972 20 6 0 1.539210 1.136858 -0.338863 21 8 0 1.863184 -2.222457 0.107102 22 8 0 1.863118 2.222230 0.107237 23 8 0 2.047687 -0.000246 0.323524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099435 0.000000 3 C 1.448704 2.185628 0.000000 4 H 2.186420 2.463307 1.100657 0.000000 5 C 1.340810 2.135736 2.424774 3.392319 0.000000 6 H 2.133162 2.494242 3.438675 4.312301 1.102003 7 C 2.427588 3.394490 1.344513 2.140544 2.818819 8 H 3.438921 4.312496 2.134514 2.498443 3.917992 9 C 3.533177 4.090042 3.244690 3.659313 3.795803 10 H 3.687457 4.117310 3.096667 3.181623 4.288217 11 C 3.242410 3.658967 3.530648 4.085881 3.254934 12 H 3.105352 3.193073 3.691611 4.117844 3.265597 13 C 2.486538 3.493188 2.897136 3.996308 1.481448 14 H 3.201140 4.117815 3.677303 4.747796 2.113068 15 H 3.208068 4.131672 3.683689 4.759194 2.120122 16 C 2.898212 3.996237 2.490106 3.498611 2.546818 17 H 3.695408 4.764766 3.223306 4.143090 3.302711 18 H 3.681863 4.756023 3.209440 4.133969 3.293868 19 C 4.009810 4.609075 4.401625 5.180431 3.502756 20 C 4.401910 5.181702 4.010479 4.608731 4.321831 21 O 4.611613 5.137706 5.263928 6.110651 3.835917 22 O 5.263949 6.111912 4.612272 5.138317 5.218223 23 O 4.639325 5.427430 4.639763 5.427225 4.166894 6 7 8 9 10 6 H 0.000000 7 C 3.920619 0.000000 8 H 5.019706 1.099239 0.000000 9 C 4.509015 3.265603 3.682535 0.000000 10 H 5.088242 3.264126 3.466250 1.092802 0.000000 11 C 3.680461 3.801809 4.507245 1.348648 2.218457 12 H 3.476658 4.299058 5.089844 2.212866 2.758613 13 C 2.190336 2.547579 3.526728 3.860679 4.490494 14 H 2.492578 3.288284 4.187469 4.979006 5.591742 15 H 2.510373 3.298281 4.199723 3.674603 4.521012 16 C 3.527421 1.483886 2.191813 3.585336 3.995502 17 H 4.198853 2.127738 2.507135 4.671967 5.014599 18 H 4.198342 2.126288 2.514678 3.220858 3.757200 19 C 3.764086 4.328488 5.057706 2.304215 3.382165 20 C 5.058472 3.510701 3.764430 1.496839 2.269290 21 O 3.769410 5.224921 6.042949 3.505383 4.568240 22 O 6.043022 3.841606 3.768932 2.509325 2.930394 23 O 4.663468 4.173848 4.663391 2.356923 3.385892 11 12 13 14 15 11 C 0.000000 12 H 1.087851 0.000000 13 C 3.582791 4.001162 0.000000 14 H 4.661373 5.010646 1.120653 0.000000 15 H 3.231978 3.773006 1.124260 1.797598 0.000000 16 C 3.858908 4.495036 1.521893 2.164992 2.167156 17 H 4.985481 5.607283 2.171939 2.257874 2.885135 18 H 3.660489 4.511449 2.170287 2.891529 2.254978 19 C 1.497967 2.268353 3.368108 4.318744 2.583989 20 C 2.304033 3.376674 3.848847 4.877704 3.438051 21 O 2.508943 2.930090 3.706454 4.444294 2.745689 22 O 3.506053 4.563554 4.527711 5.456392 4.192140 23 O 2.357177 3.382306 3.572922 4.493660 2.791041 16 17 18 19 20 16 C 0.000000 17 H 1.129780 0.000000 18 H 1.131028 1.808721 0.000000 19 C 3.847061 4.878726 3.423594 0.000000 20 C 3.368666 4.321381 2.570779 2.273963 0.000000 21 O 4.527108 5.456966 4.180905 1.216721 3.404239 22 O 3.705186 4.441714 2.733185 3.404060 1.217356 23 O 3.571761 4.491382 2.776655 1.409842 1.410784 21 22 23 21 O 0.000000 22 O 4.444688 0.000000 23 O 2.240336 2.240591 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1182078 0.7224217 0.5979142 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.9786199201 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000257 0.000009 0.000044 Rot= 1.000000 -0.000044 0.000072 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.900876836921E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001817146 0.001927179 -0.001031765 2 1 -0.000216832 -0.000110544 -0.000502362 3 6 -0.000798268 0.001095886 0.002424999 4 1 0.000281957 -0.000152562 0.000391872 5 6 -0.000802828 -0.001688628 0.001751481 6 1 0.000236404 0.000023056 -0.000066823 7 6 -0.000501482 -0.003455219 -0.000500949 8 1 -0.000282704 0.001463654 0.000297466 9 6 0.001050863 0.002177566 -0.001425478 10 1 0.001028185 -0.001201350 0.000747742 11 6 0.003874368 0.000252327 -0.000321305 12 1 -0.000971761 -0.001253199 -0.000753919 13 6 -0.001394569 0.001786446 -0.000955180 14 1 -0.001200337 -0.000877352 0.002783359 15 1 0.002110351 -0.000554979 0.000009641 16 6 -0.000823208 0.001867361 0.001485720 17 1 0.001224823 -0.000844751 -0.002690285 18 1 -0.002079156 -0.000472910 -0.000106724 19 6 0.000058855 0.000984732 -0.001438444 20 6 0.000924965 -0.000118716 -0.000209140 21 8 0.000465448 -0.000806803 0.000380689 22 8 0.000113872 -0.000421334 -0.000256250 23 8 -0.000481799 0.000380141 -0.000014346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874368 RMS 0.001283635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000044814 at pt 23 Maximum DWI gradient std dev = 0.801755382 at pt 26 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26152 NET REACTION COORDINATE UP TO THIS POINT = 8.71163 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449766 -0.723534 -0.594764 2 1 0 -2.943329 -1.229322 -1.440321 3 6 0 -2.449844 0.724944 -0.591347 4 1 0 -2.944442 1.232253 -1.433554 5 6 0 -1.887478 -1.410635 0.416010 6 1 0 -1.890504 -2.509646 0.433125 7 6 0 -1.880263 1.407054 0.410965 8 1 0 -1.893865 2.510762 0.435396 9 6 0 0.696475 0.675223 -1.484641 10 1 0 0.203305 1.378426 -2.153651 11 6 0 0.698670 -0.674004 -1.486177 12 1 0 0.198434 -1.381011 -2.151571 13 6 0 -1.221649 -0.760987 1.570867 14 1 0 -1.719105 -1.127777 2.516242 15 1 0 -0.154106 -1.128635 1.611554 16 6 0 -1.220545 0.760948 1.568763 17 1 0 -1.723471 1.128797 2.499854 18 1 0 -0.159340 1.127353 1.616282 19 6 0 1.544356 -1.136683 -0.341860 20 6 0 1.544227 1.137017 -0.340059 21 8 0 1.864195 -2.222316 0.107525 22 8 0 1.864695 2.222480 0.107209 23 8 0 2.047052 0.000265 0.324802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101995 0.000000 3 C 1.448481 2.187107 0.000000 4 H 2.184805 2.461585 1.100592 0.000000 5 C 1.345340 2.143283 2.427286 3.394542 0.000000 6 H 2.135305 2.501494 3.438746 4.312434 1.099148 7 C 2.423887 3.392322 1.339524 2.136652 2.817702 8 H 3.439611 4.313689 2.133650 2.496251 3.921450 9 C 3.556296 4.108215 3.271051 3.683636 3.826237 10 H 3.726547 4.148553 3.147544 3.232371 4.330518 11 C 3.272571 3.684377 3.559623 4.112038 3.293797 12 H 3.141479 3.224835 3.725953 4.149985 3.308229 13 C 2.489905 3.500110 2.896829 3.995943 1.482924 14 H 3.221124 4.142877 3.691025 4.761521 2.125873 15 H 3.209673 4.135679 3.682246 4.757357 2.124483 16 C 2.897502 3.997967 2.485668 3.493974 2.547432 17 H 3.679035 4.751185 3.200975 4.119851 3.289076 18 H 3.682466 4.758922 3.206551 4.131500 3.296741 19 C 4.023390 4.621095 4.413789 5.191624 3.525181 20 C 4.413446 5.191175 4.023127 4.620925 4.340365 21 O 4.620587 5.147247 5.271214 6.118167 3.850849 22 O 5.271275 6.117751 4.620157 5.146096 5.231987 23 O 4.646597 5.434284 4.646134 5.433657 4.180847 6 7 8 9 10 6 H 0.000000 7 C 3.916775 0.000000 8 H 5.020409 1.104062 0.000000 9 C 4.529203 3.281536 3.710203 0.000000 10 H 5.117866 3.304441 3.519016 1.088708 0.000000 11 C 3.709060 3.818487 4.533918 1.349230 2.214357 12 H 3.509720 4.319824 5.120158 2.218319 2.759442 13 C 2.190806 2.545495 3.527819 3.883044 4.525441 14 H 2.505657 3.299020 4.195167 5.009282 5.637785 15 H 2.512163 3.294047 4.201823 3.682908 4.537605 16 C 3.526372 1.480938 2.190828 3.606326 4.032988 17 H 4.187784 2.113166 2.490150 4.683809 5.042806 18 H 4.198160 2.119575 2.513342 3.248471 3.795648 19 C 3.779403 4.331900 5.072410 2.303878 3.377392 20 C 5.068860 3.516260 3.782721 1.497333 2.268362 21 O 3.779727 5.223540 6.052482 3.506323 4.564736 22 O 6.049856 3.844724 3.783859 2.508531 2.929869 23 O 4.670731 4.172563 4.673934 2.356631 3.382522 11 12 13 14 15 11 C 0.000000 12 H 1.092174 0.000000 13 C 3.611192 4.032072 0.000000 14 H 4.697968 5.052679 1.129483 0.000000 15 H 3.244973 3.788018 1.129809 1.807674 0.000000 16 C 3.882670 4.521324 1.521937 2.171074 2.170172 17 H 5.000530 5.623932 2.164747 2.256638 2.889288 18 H 3.688675 4.540552 2.167116 2.885898 2.255999 19 C 1.496235 2.268536 3.383852 4.338088 2.588564 20 C 2.303986 3.381302 3.860586 4.892554 3.438939 21 O 2.509105 2.930199 3.714739 4.454209 2.744409 22 O 3.505440 4.567676 4.535294 5.465463 4.191489 23 O 2.356356 3.384927 3.580027 4.500981 2.788412 16 17 18 19 20 16 C 0.000000 17 H 1.120348 0.000000 18 H 1.123685 1.796443 0.000000 19 C 3.859554 4.887375 3.444236 0.000000 20 C 3.380679 4.329321 2.594129 2.273701 0.000000 21 O 4.533288 5.461185 4.194202 1.217720 3.404090 22 O 3.713613 4.449250 2.751967 3.404153 1.216954 23 O 3.578166 4.496808 2.793997 1.410599 1.409638 21 22 23 21 O 0.000000 22 O 4.444796 0.000000 23 O 2.240649 2.240277 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1163075 0.7176346 0.5952119 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4782602774 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000258 0.000003 -0.000064 Rot= 1.000000 0.000025 0.000155 0.000022 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.903921826341E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655742 -0.002228187 0.002668895 2 1 0.000748233 0.000476429 0.001222736 3 6 -0.002439092 -0.002366590 -0.003185625 4 1 0.000009197 -0.000033132 0.000213021 5 6 -0.001419684 0.003692076 -0.002055307 6 1 -0.000252514 -0.001515438 0.000183546 7 6 -0.000899519 0.004191128 0.002981077 8 1 0.000502117 -0.001290543 -0.000276657 9 6 0.003532914 -0.000684960 -0.001047363 10 1 -0.000845220 0.000804548 -0.000313133 11 6 0.001348810 -0.001064267 -0.001883021 12 1 0.000531646 0.000926660 0.000728951 13 6 -0.001047146 -0.001474833 0.001930736 14 1 0.001159380 0.000725904 -0.002382893 15 1 -0.001317162 0.000357590 -0.000104811 16 6 -0.001269227 -0.002130147 -0.000995891 17 1 -0.001341820 0.000952021 0.002924865 18 1 0.002494305 0.000636888 -0.000057736 19 6 0.001118479 -0.000776232 0.000412565 20 6 0.000128407 -0.000271331 -0.000917438 21 8 -0.000100884 0.001096884 -0.000517892 22 8 0.000353405 0.000404366 0.000223366 23 8 -0.000338881 -0.000428835 0.000248009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191128 RMS 0.001514823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000068568 at pt 23 Maximum DWI gradient std dev = 0.816941155 at pt 26 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 8.97265 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458944 -0.724417 -0.586516 2 1 0 -2.955726 -1.232505 -1.424624 3 6 0 -2.458139 0.723419 -0.591633 4 1 0 -2.955197 1.230809 -1.430732 5 6 0 -1.888847 -1.406431 0.414801 6 1 0 -1.906249 -2.511788 0.442207 7 6 0 -1.896305 1.411206 0.420659 8 1 0 -1.900166 2.509912 0.438996 9 6 0 0.715233 0.674160 -1.496641 10 1 0 0.225795 1.379383 -2.169903 11 6 0 0.713404 -0.675631 -1.495452 12 1 0 0.227028 -1.379955 -2.170691 13 6 0 -1.225991 -0.760523 1.572360 14 1 0 -1.721997 -1.130971 2.511492 15 1 0 -0.159154 -1.125590 1.611546 16 6 0 -1.229048 0.761173 1.573912 17 1 0 -1.725197 1.128338 2.517824 18 1 0 -0.161527 1.129236 1.611312 19 6 0 1.549546 -1.137319 -0.343297 20 6 0 1.549587 1.136503 -0.344512 21 8 0 1.866363 -2.222568 0.106658 22 8 0 1.865984 2.221874 0.107441 23 8 0 2.045939 -0.000547 0.326512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098804 0.000000 3 C 1.447844 2.183370 0.000000 4 H 2.186750 2.463322 1.099363 0.000000 5 C 1.338952 2.133534 2.423482 3.390889 0.000000 6 H 2.135050 2.494599 3.440925 4.314536 1.105833 7 C 2.427313 3.393619 1.346642 2.140430 2.817654 8 H 3.438719 4.311956 2.136606 2.499014 3.916434 9 C 3.586048 4.137208 3.300266 3.712984 3.842356 10 H 3.760440 4.183237 3.181937 3.269121 4.348927 11 C 3.300354 3.711824 3.582306 4.134892 3.309811 12 H 3.186500 3.272351 3.758687 4.182127 3.341017 13 C 2.486408 3.492372 2.898816 3.996763 1.482066 14 H 3.210301 4.126185 3.689180 4.758142 2.121280 15 H 3.206470 4.129234 3.682141 4.756671 2.122005 16 C 2.896044 3.993418 2.490316 3.496860 2.545070 17 H 3.688904 4.757171 3.220231 4.136967 3.297657 18 H 3.680299 4.754185 3.208127 4.131457 3.293156 19 C 4.037033 4.634199 4.425557 5.204157 3.531244 20 C 4.426049 5.203526 4.036530 4.634851 4.343489 21 O 4.629603 5.155345 5.278992 6.126729 3.855208 22 O 5.278940 6.126078 4.629483 5.156739 5.230471 23 O 4.653126 5.440666 4.653368 5.442013 4.179336 6 7 8 9 10 6 H 0.000000 7 C 3.923066 0.000000 8 H 5.021704 1.098865 0.000000 9 C 4.558679 3.322560 3.735905 0.000000 10 H 5.148780 3.348929 3.550233 1.090950 0.000000 11 C 3.740130 3.851876 4.551980 1.349792 2.217144 12 H 3.557970 4.360529 5.144558 2.216320 2.759339 13 C 2.192470 2.547969 3.526297 3.904539 4.548781 14 H 2.494503 3.296154 4.193210 5.026302 5.657846 15 H 2.518182 3.297156 4.197960 3.696549 4.552189 16 C 3.528687 1.482487 2.190096 3.635394 4.063852 17 H 4.194220 2.123063 2.502177 4.719947 5.083717 18 H 4.203322 2.122879 2.510668 3.261161 3.809223 19 C 3.801144 4.353447 5.080826 2.303853 3.379733 20 C 5.086428 3.540497 3.794856 1.495764 2.267922 21 O 3.798531 5.240284 6.057520 3.505238 4.565987 22 O 6.062125 3.861360 3.791672 2.508530 2.930239 23 O 4.683963 4.188460 4.678333 2.355821 3.383669 11 12 13 14 15 11 C 0.000000 12 H 1.090221 0.000000 13 C 3.630418 4.062683 0.000000 14 H 4.711063 5.077748 1.124821 0.000000 15 H 3.258413 3.810400 1.128251 1.803444 0.000000 16 C 3.906215 4.552651 1.521699 2.168470 2.169323 17 H 5.030653 5.664352 2.170461 2.259320 2.890332 18 H 3.697977 4.555278 2.169283 2.890316 2.254827 19 C 1.496580 2.268765 3.393424 4.341987 2.596383 20 C 2.303843 3.378854 3.870005 4.899128 3.444274 21 O 2.507804 2.929800 3.721358 4.455461 2.751502 22 O 3.506172 4.566096 4.538831 5.467599 4.191543 23 O 2.356043 3.383375 3.582629 4.499927 2.789170 16 17 18 19 20 16 C 0.000000 17 H 1.127805 0.000000 18 H 1.129809 1.807437 0.000000 19 C 3.873054 4.903382 3.447541 0.000000 20 C 3.397357 4.349396 2.598694 2.273822 0.000000 21 O 4.542808 5.471891 4.196535 1.216797 3.404006 22 O 3.723359 4.461205 2.750689 3.404038 1.217538 23 O 3.586330 4.505297 2.792853 1.409716 1.410504 21 22 23 21 O 0.000000 22 O 4.444442 0.000000 23 O 2.240080 2.240431 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1145003 0.7128160 0.5924247 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.9850757764 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000186 -0.000010 -0.000224 Rot= 1.000000 0.000013 0.000047 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.907092642233E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002139646 0.002608868 -0.002936199 2 1 -0.000531456 -0.000433521 -0.000901163 3 6 0.000312537 0.003136811 0.005544770 4 1 0.000143971 0.000043437 -0.000382892 5 6 -0.000387914 -0.005305550 0.005277146 6 1 0.000619440 0.002489990 -0.000420908 7 6 -0.001928391 -0.004760710 -0.003541677 8 1 -0.000325754 0.001641487 0.000105836 9 6 0.001654283 -0.000361352 -0.001972505 10 1 -0.000003012 -0.000309794 0.000387509 11 6 0.002729406 0.000800977 -0.001867026 12 1 -0.000393352 -0.000063562 0.000304875 13 6 -0.000017104 0.000267266 -0.000037377 14 1 -0.000091907 -0.000093250 0.000079230 15 1 -0.000233220 0.000165694 0.000028651 16 6 -0.000478447 0.001070145 0.001444112 17 1 0.000833430 -0.000497332 -0.001417341 18 1 -0.001202165 -0.000325967 0.000043800 19 6 0.000213486 0.000436688 -0.000690269 20 6 0.001114392 0.000574993 0.000471299 21 8 0.000430945 -0.000742729 0.000384001 22 8 -0.000036707 -0.000720754 -0.000328208 23 8 -0.000282815 0.000378165 0.000424335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005544770 RMS 0.001694772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000055216 at pt 22 Maximum DWI gradient std dev = 0.759127124 at pt 35 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.23388 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465953 -0.723394 -0.586801 2 1 0 -2.965228 -1.231314 -1.424662 3 6 0 -2.468378 0.725198 -0.580611 4 1 0 -2.965635 1.231974 -1.421472 5 6 0 -1.903336 -1.411397 0.425716 6 1 0 -1.905533 -2.507861 0.441574 7 6 0 -1.899115 1.407088 0.419532 8 1 0 -1.916978 2.512072 0.446486 9 6 0 0.730652 0.674768 -1.508092 10 1 0 0.250362 1.379812 -2.187220 11 6 0 0.732060 -0.674014 -1.508911 12 1 0 0.249346 -1.379211 -2.186280 13 6 0 -1.232893 -0.760711 1.576423 14 1 0 -1.731030 -1.127494 2.514056 15 1 0 -0.168731 -1.126973 1.616910 16 6 0 -1.230634 0.761163 1.574831 17 1 0 -1.721177 1.130421 2.519645 18 1 0 -0.163325 1.127205 1.608095 19 6 0 1.554168 -1.136847 -0.346467 20 6 0 1.554465 1.137029 -0.345726 21 8 0 1.866851 -2.222319 0.107680 22 8 0 1.867504 2.222243 0.106915 23 8 0 2.043984 0.000171 0.329803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099667 0.000000 3 C 1.448608 2.187972 0.000000 4 H 2.183993 2.463290 1.100516 0.000000 5 C 1.347248 2.141014 2.428375 3.395290 0.000000 6 H 2.134467 2.497071 3.437198 4.310583 1.096581 7 C 2.423421 3.390990 1.337655 2.134813 2.818496 8 H 3.440538 4.314274 2.133515 2.495516 3.923548 9 C 3.608590 4.159283 3.331149 3.739053 3.876801 10 H 3.789879 4.211828 3.225098 3.309208 4.388245 11 C 3.328666 3.740003 3.614186 4.160936 3.351392 12 H 3.218894 3.306875 3.793776 4.211808 3.384907 13 C 2.490255 3.496993 2.896056 3.995068 1.482232 14 H 3.212277 4.128864 3.681455 4.751812 2.114582 15 H 3.208808 4.133091 3.680762 4.755951 2.123369 16 C 2.898720 3.996965 2.485806 3.494241 2.548138 17 H 3.693418 4.762669 3.214670 4.134174 3.298267 18 H 3.680270 4.755090 3.203952 4.128219 3.296993 19 C 4.048466 4.647189 4.438796 5.214937 3.553305 20 C 4.436559 5.215436 4.050684 4.647316 4.364170 21 O 4.637055 5.165186 5.287326 6.133789 3.869503 22 O 5.285535 6.134173 4.638288 5.164865 5.246352 23 O 4.658674 5.448569 4.660035 5.447989 4.193215 6 7 8 9 10 6 H 0.000000 7 C 3.915017 0.000000 8 H 5.019949 1.105457 0.000000 9 C 4.569442 3.341811 3.769085 0.000000 10 H 5.164537 3.378780 3.593853 1.090403 0.000000 11 C 3.758229 3.869492 4.581716 1.348783 2.215928 12 H 3.580918 4.378311 5.173635 2.215948 2.759023 13 C 2.189260 2.545899 3.529283 3.928148 4.576778 14 H 2.496206 3.292323 4.189972 5.048336 5.684584 15 H 2.510926 3.293844 4.203440 3.717633 4.575042 16 C 3.525092 1.482835 2.193152 3.654931 4.090122 17 H 4.193980 2.125719 2.499057 4.737272 5.109182 18 H 4.196399 2.122259 2.518430 3.273303 3.826142 19 C 3.803974 4.357008 5.098258 2.304235 3.379623 20 C 5.086909 3.547642 3.816970 1.497814 2.269521 21 O 3.797881 5.239499 6.070141 3.506392 4.566722 22 O 6.059843 3.866475 3.810724 2.509055 2.930511 23 O 4.679893 4.187541 4.691746 2.357495 3.384655 11 12 13 14 15 11 C 0.000000 12 H 1.090479 0.000000 13 C 3.658941 4.091151 0.000000 14 H 4.738853 5.106703 1.123310 0.000000 15 H 3.284411 3.834406 1.126157 1.801569 0.000000 16 C 3.927005 4.573565 1.521876 2.167848 2.166672 17 H 5.050111 5.685679 2.168979 2.257943 2.884588 18 H 3.709694 4.566147 2.170071 2.891735 2.254202 19 C 1.497114 2.268527 3.406860 4.356054 2.612149 20 C 2.304175 3.379710 3.881422 4.909266 3.456450 21 O 2.509655 2.930769 3.728528 4.464755 2.760643 22 O 3.505485 4.565923 4.546420 5.473985 4.200427 23 O 2.357231 3.384389 3.587608 4.504811 2.796999 16 17 18 19 20 16 C 0.000000 17 H 1.126791 0.000000 18 H 1.128824 1.804948 0.000000 19 C 3.879297 4.907442 3.449061 0.000000 20 C 3.403908 4.352037 2.601598 2.273876 0.000000 21 O 4.544019 5.471050 4.194303 1.217486 3.404171 22 O 3.726660 4.460042 2.752620 3.404000 1.216786 23 O 3.585014 4.499924 2.788629 1.410698 1.410112 21 22 23 21 O 0.000000 22 O 4.444562 0.000000 23 O 2.240575 2.240185 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1124530 0.7083414 0.5898710 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.5181774361 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000035 0.000052 -0.000036 Rot= 1.000000 0.000007 0.000070 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.909759336051E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256697 -0.002981892 0.006185748 2 1 0.000303342 0.000134362 -0.000226520 3 6 -0.003139689 -0.003832548 -0.005146052 4 1 -0.000100636 0.000033878 0.000085350 5 6 -0.001677241 0.006625487 -0.005437483 6 1 -0.000386103 -0.003177877 0.000322335 7 6 0.000694205 0.005615917 0.006859126 8 1 0.000587741 -0.002240634 -0.000263893 9 6 0.002914912 0.000563470 -0.000932147 10 1 -0.000224415 -0.000003133 0.000318003 11 6 0.002107681 -0.000673025 -0.000885378 12 1 -0.000067469 0.000045535 0.000176722 13 6 -0.001708670 0.000451164 -0.000206738 14 1 -0.000261039 -0.000210300 0.001437939 15 1 0.000847144 -0.000449867 -0.000217654 16 6 -0.000307907 0.000474809 0.000488130 17 1 0.000337282 -0.000150350 -0.001177179 18 1 -0.000588057 -0.000302782 0.000011251 19 6 0.001015808 -0.000144043 -0.000111082 20 6 0.000182975 -0.000854421 -0.001111422 21 8 -0.000179329 0.000764732 -0.000325407 22 8 0.000268054 0.000622636 0.000312694 23 8 -0.000875287 -0.000311119 -0.000156342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006859126 RMS 0.002082276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000066032 at pt 22 Maximum DWI gradient std dev = 0.847417404 at pt 26 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26084 NET REACTION COORDINATE UP TO THIS POINT = 9.49471 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477105 -0.725359 -0.575812 2 1 0 -2.974207 -1.230696 -1.419839 3 6 0 -2.475645 0.722692 -0.581381 4 1 0 -2.979442 1.230980 -1.415290 5 6 0 -1.905244 -1.406236 0.422681 6 1 0 -1.922275 -2.512185 0.451035 7 6 0 -1.911144 1.411318 0.430656 8 1 0 -1.920937 2.508852 0.449539 9 6 0 0.749300 0.674373 -1.519062 10 1 0 0.278526 1.380704 -2.204600 11 6 0 0.747776 -0.674957 -1.518356 12 1 0 0.280618 -1.379134 -2.206649 13 6 0 -1.238546 -0.760550 1.577914 14 1 0 -1.729184 -1.126422 2.525985 15 1 0 -0.172292 -1.129865 1.611212 16 6 0 -1.237106 0.761323 1.579020 17 1 0 -1.731465 1.130471 2.515445 18 1 0 -0.173315 1.125464 1.616068 19 6 0 1.559435 -1.136993 -0.348605 20 6 0 1.559466 1.136554 -0.349373 21 8 0 1.867906 -2.222309 0.107395 22 8 0 1.867838 2.222121 0.107648 23 8 0 2.042392 -0.000319 0.330734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102206 0.000000 3 C 1.448062 2.183415 0.000000 4 H 2.187310 2.461686 1.098895 0.000000 5 C 1.337014 2.137376 2.421948 3.389240 0.000000 6 H 2.134244 2.499789 3.440426 4.314169 1.106444 7 C 2.428719 3.396273 1.347994 2.140397 2.817571 8 H 3.438137 4.311400 2.135618 2.496192 3.915211 9 C 3.641243 4.183735 3.358847 3.771485 3.891773 10 H 3.831704 4.244471 3.263936 3.355561 4.408911 11 C 3.360176 3.764533 3.636177 4.187526 3.367626 12 H 3.269875 3.351863 3.828335 4.250522 3.419372 13 C 2.484714 3.495723 2.897064 3.994519 1.481877 14 H 3.215803 4.138899 3.692175 4.759637 2.129127 15 H 3.202945 4.128942 3.680335 4.755354 2.119459 16 C 2.896744 3.997351 2.490544 3.496027 2.545946 17 H 3.681841 4.754575 3.210985 4.125315 3.293135 18 H 3.679311 4.755336 3.208073 4.132144 3.291391 19 C 4.063831 4.659424 4.449099 5.229390 3.559688 20 C 4.451056 5.225320 4.062910 4.663345 4.366471 21 O 4.646154 5.173181 5.292814 6.143334 3.873247 22 O 5.294647 6.140079 4.646386 5.176662 5.244079 23 O 4.666193 5.453860 4.665550 5.457427 4.191525 6 7 8 9 10 6 H 0.000000 7 C 3.923571 0.000000 8 H 5.021037 1.097740 0.000000 9 C 4.601385 3.379711 3.790893 0.000000 10 H 5.201010 3.426392 3.626956 1.091098 0.000000 11 C 3.792503 3.901415 4.596877 1.349330 2.217401 12 H 3.633156 4.421065 5.197943 2.215700 2.759840 13 C 2.192160 2.546684 3.525320 3.949910 4.603682 14 H 2.502607 3.296003 4.190897 5.074263 5.717956 15 H 2.513813 3.297715 4.200894 3.728702 4.589838 16 C 3.529541 1.481742 2.190254 3.681233 4.122688 17 H 4.191317 2.111281 2.490744 4.758095 5.136293 18 H 4.201030 2.122960 2.515698 3.299051 3.855750 19 C 3.827909 4.375620 5.103157 2.303765 3.379977 20 C 5.106513 3.567783 3.825529 1.496046 2.267660 21 O 3.816751 5.252519 6.070937 3.505339 4.566525 22 O 6.074251 3.878458 3.814960 2.508553 2.929229 23 O 4.694946 4.199184 4.692338 2.355640 3.383247 11 12 13 14 15 11 C 0.000000 12 H 1.089885 0.000000 13 C 3.679631 4.124733 0.000000 14 H 4.764015 5.147911 1.128462 0.000000 15 H 3.293578 3.852703 1.128893 1.805750 0.000000 16 C 3.949227 4.606119 1.521874 2.168517 2.170589 17 H 5.067322 5.713560 2.167463 2.256919 2.890982 18 H 3.730219 4.592627 2.166384 2.884384 2.255335 19 C 1.496858 2.268553 3.417877 4.367882 2.615303 20 C 2.303678 3.378404 3.891312 4.919752 3.461147 21 O 2.508397 2.930055 3.734864 4.470973 2.759947 22 O 3.505922 4.565553 4.550564 5.477195 4.202219 23 O 2.355907 3.382792 3.591373 4.506885 2.796484 16 17 18 19 20 16 C 0.000000 17 H 1.121407 0.000000 18 H 1.124999 1.799093 0.000000 19 C 3.891013 4.916727 3.461369 0.000000 20 C 3.417647 4.363193 2.620231 2.273547 0.000000 21 O 4.550697 5.476798 4.201222 1.216964 3.403782 22 O 3.733570 4.465890 2.764831 3.403958 1.217546 23 O 3.590741 4.504847 2.798004 1.409530 1.410051 21 22 23 21 O 0.000000 22 O 4.444430 0.000000 23 O 2.239991 2.240420 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1109731 0.7039079 0.5872689 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.0733245556 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000131 0.000097 -0.000101 Rot= 1.000000 -0.000044 0.000107 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.911960652849E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003503742 0.003597104 -0.006855747 2 1 0.000404563 0.000227515 0.001115418 3 6 0.000675118 0.003917711 0.007346226 4 1 0.000138462 0.000074316 -0.000693008 5 6 0.000166044 -0.007099497 0.007338758 6 1 0.000610267 0.002819550 -0.000437100 7 6 -0.002562262 -0.006151131 -0.006392878 8 1 -0.000118354 0.002362666 0.000183026 9 6 0.001722153 0.000229925 -0.001949150 10 1 -0.000133082 -0.000417762 0.000511518 11 6 0.002890343 0.000418406 -0.001676176 12 1 -0.000650755 -0.000239733 0.000253337 13 6 0.000161734 -0.000506077 0.001851212 14 1 0.000596260 0.000217240 -0.002244413 15 1 -0.000483199 0.000454171 0.000154161 16 6 -0.001769008 -0.000981881 -0.001155320 17 1 -0.000739170 0.000440686 0.002616479 18 1 0.001569951 0.000633588 -0.000292527 19 6 0.000202931 0.000015054 -0.000677163 20 6 0.000976190 0.000855075 0.000257115 21 8 0.000205532 -0.000341740 0.000224399 22 8 -0.000128719 -0.000802005 -0.000271023 23 8 -0.000231257 0.000276818 0.000792855 ------------------------------------------------------------------- Cartesian Forces: Max 0.007346226 RMS 0.002396677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000101484 at pt 30 Maximum DWI gradient std dev = 1.108529516 at pt 24 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25957 NET REACTION COORDINATE UP TO THIS POINT = 9.75429 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483924 -0.722141 -0.577176 2 1 0 -2.989364 -1.231201 -1.407319 3 6 0 -2.487018 0.725899 -0.571747 4 1 0 -2.989856 1.231157 -1.412038 5 6 0 -1.919297 -1.411256 0.434318 6 1 0 -1.930903 -2.510580 0.454650 7 6 0 -1.914002 1.406721 0.427101 8 1 0 -1.928051 2.509405 0.454191 9 6 0 0.764870 0.674536 -1.529652 10 1 0 0.307367 1.378612 -2.224035 11 6 0 0.766169 -0.674624 -1.530299 12 1 0 0.305098 -1.381437 -2.221975 13 6 0 -1.242051 -0.760893 1.582301 14 1 0 -1.732420 -1.129061 2.523778 15 1 0 -0.175399 -1.126901 1.612533 16 6 0 -1.242318 0.760902 1.579103 17 1 0 -1.725914 1.130468 2.530608 18 1 0 -0.173185 1.126911 1.604802 19 6 0 1.564044 -1.136801 -0.351853 20 6 0 1.564044 1.136935 -0.350904 21 8 0 1.868863 -2.222062 0.107129 22 8 0 1.868595 2.222203 0.107758 23 8 0 2.039650 0.000197 0.334412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097155 0.000000 3 C 1.448053 2.186498 0.000000 4 H 2.183652 2.462363 1.101917 0.000000 5 C 1.347889 2.137543 2.429384 3.396686 0.000000 6 H 2.137525 2.494810 3.440574 4.313526 1.099573 7 C 2.421867 3.388234 1.337746 2.137924 2.817991 8 H 3.437383 4.310886 2.132108 2.498831 3.920721 9 C 3.662318 4.212015 3.390427 3.797582 3.925870 10 H 3.862203 4.283291 3.311296 3.398936 4.450645 11 C 3.387301 3.798543 3.669266 4.213516 3.407943 12 H 3.304342 3.397016 3.867820 4.282333 3.464782 13 C 2.491404 3.494584 2.898347 3.998644 1.483070 14 H 3.216560 4.128421 3.686810 4.758406 2.116695 15 H 3.207482 4.129017 3.680697 4.757062 2.123730 16 C 2.896643 3.992413 2.485289 3.495991 2.546979 17 H 3.696629 4.762463 3.219870 4.141515 3.300331 18 H 3.676892 4.750203 3.201874 4.128659 3.295638 19 C 4.075384 4.675087 4.464203 5.241109 3.581487 20 C 4.460202 5.240000 4.077846 4.676846 4.386743 21 O 4.654544 5.184373 5.303305 6.151401 3.887751 22 O 5.299313 6.149896 4.655322 5.186184 5.258973 23 O 4.670705 5.462687 4.673167 5.464548 4.204217 6 7 8 9 10 6 H 0.000000 7 C 3.917435 0.000000 8 H 5.019986 1.103106 0.000000 9 C 4.620564 3.397253 3.814997 0.000000 10 H 5.225995 3.458872 3.667245 1.089587 0.000000 11 C 3.819026 3.917491 4.618990 1.349161 2.215298 12 H 3.665923 4.440252 5.223741 2.217595 2.760051 13 C 2.192605 2.546480 3.526766 3.971453 4.633182 14 H 2.495852 3.295333 4.190453 5.091141 5.743770 15 H 2.517351 3.293514 4.199556 3.742005 4.607593 16 C 3.527200 1.481672 2.189274 3.701434 4.152945 17 H 4.196290 2.129891 2.500767 4.785143 5.177108 18 H 4.200448 2.120311 2.512917 3.302937 3.867077 19 C 3.840881 4.378707 5.112656 2.303656 3.378107 20 C 5.115461 3.574196 3.837523 1.497310 2.268538 21 O 3.826517 5.251715 6.076494 3.505443 4.564805 22 O 6.079125 3.882658 3.823222 2.508903 2.930246 23 O 4.699335 4.197412 4.696076 2.356805 3.383265 11 12 13 14 15 11 C 0.000000 12 H 1.091140 0.000000 13 C 3.705222 4.153463 0.000000 14 H 4.783828 5.170817 1.123561 0.000000 15 H 3.311872 3.872869 1.128106 1.804076 0.000000 16 C 3.970282 4.629504 1.521799 2.169003 2.168694 17 H 5.095077 5.746453 2.170405 2.259549 2.888369 18 H 3.735877 4.600521 2.169513 2.892255 2.253827 19 C 1.496311 2.267630 3.428764 4.374470 2.623846 20 C 2.304197 3.380540 3.900411 4.925974 3.464925 21 O 2.508320 2.928606 3.740177 4.472592 2.764891 22 O 3.505736 4.567100 4.555136 5.480460 4.202233 23 O 2.356753 3.384183 3.592498 4.505226 2.794706 16 17 18 19 20 16 C 0.000000 17 H 1.129516 0.000000 18 H 1.130339 1.807788 0.000000 19 C 3.899427 4.926755 3.459893 0.000000 20 C 3.426659 4.373441 2.615885 2.273737 0.000000 21 O 4.554583 5.480431 4.198643 1.217115 3.403758 22 O 3.738721 4.470189 2.758564 3.403955 1.216934 23 O 3.591551 4.503361 2.789268 1.410647 1.409977 21 22 23 21 O 0.000000 22 O 4.444265 0.000000 23 O 2.240370 2.240077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1091357 0.6995860 0.5847630 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6195121665 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000015 -0.000242 -0.000353 Rot= 1.000000 0.000070 0.000068 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.914954541913E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895116 -0.003648219 0.008231138 2 1 -0.000361276 -0.000498462 -0.001784077 3 6 -0.003222397 -0.003451336 -0.005685467 4 1 0.000537146 -0.000179096 0.000911489 5 6 -0.002068162 0.005585588 -0.004970759 6 1 -0.000066059 -0.001028856 0.000111676 7 6 0.000313581 0.004725190 0.006254770 8 1 0.000330884 -0.000627519 -0.000277724 9 6 0.003162995 -0.000346791 -0.001276060 10 1 -0.000805162 0.000393017 0.000164998 11 6 0.001979049 -0.000298044 -0.001689946 12 1 -0.000214119 0.000459273 0.000572901 13 6 -0.001146790 -0.000271933 -0.001203605 14 1 -0.000071422 -0.000099952 0.001098051 15 1 -0.000260036 0.000027106 -0.000082329 16 6 0.000940963 0.000522439 0.002455495 17 1 0.000885948 -0.000560686 -0.002847202 18 1 -0.001304097 -0.000499015 0.000183317 19 6 0.000869807 0.000171538 0.000134574 20 6 0.000221215 -0.000461082 -0.000608705 21 8 0.000028646 0.000031437 0.000071979 22 8 0.000129530 0.000343848 0.000183996 23 8 -0.000775360 -0.000288443 0.000051489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008231138 RMS 0.002117639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0007848979 Current lowest Hessian eigenvalue = 0.0000477390 Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000092295 at pt 23 Maximum DWI gradient std dev = 1.016220455 at pt 25 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26021 NET REACTION COORDINATE UP TO THIS POINT = 10.01449 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494910 -0.726777 -0.566252 2 1 0 -2.995872 -1.233240 -1.407443 3 6 0 -2.493668 0.721784 -0.570967 4 1 0 -2.999189 1.229859 -1.403684 5 6 0 -1.921084 -1.407313 0.432610 6 1 0 -1.930217 -2.507540 0.455105 7 6 0 -1.926770 1.410672 0.437236 8 1 0 -1.943581 2.512852 0.461741 9 6 0 0.783928 0.675053 -1.542568 10 1 0 0.326907 1.380524 -2.237248 11 6 0 0.783472 -0.673971 -1.542642 12 1 0 0.326316 -1.378917 -2.237515 13 6 0 -1.246308 -0.760983 1.582000 14 1 0 -1.732992 -1.129248 2.527763 15 1 0 -0.180705 -1.126799 1.611810 16 6 0 -1.244172 0.760844 1.582679 17 1 0 -1.728969 1.129223 2.525992 18 1 0 -0.177907 1.126166 1.606389 19 6 0 1.569118 -1.136993 -0.354067 20 6 0 1.569424 1.136843 -0.354572 21 8 0 1.868027 -2.222669 0.109364 22 8 0 1.870088 2.221910 0.107819 23 8 0 2.036900 -0.000398 0.337279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102302 0.000000 3 C 1.448569 2.184952 0.000000 4 H 2.187239 2.463104 1.098685 0.000000 5 C 1.337958 2.138052 2.422411 3.389538 0.000000 6 H 2.129123 2.495705 3.434943 4.308822 1.100494 7 C 2.428674 3.396481 1.346259 2.138168 2.817995 8 H 3.443244 4.316755 2.139395 2.498037 3.920338 9 C 3.697175 4.236358 3.418893 3.826104 3.943940 10 H 3.898153 4.308270 3.341567 3.432264 4.466950 11 C 3.421099 3.822892 3.692145 4.237028 3.428415 12 H 3.343310 3.427414 3.891353 4.308128 3.490154 13 C 2.484987 3.495821 2.896511 3.993789 1.481270 14 H 3.211764 4.134190 3.688777 4.756566 2.121877 15 H 3.203048 4.129453 3.678529 4.752988 2.120877 16 C 2.897459 3.998207 2.490173 3.495487 2.545933 17 H 3.686919 4.760061 3.215887 4.131095 3.294415 18 H 3.677264 4.752989 3.204240 4.126854 3.291647 19 C 4.090187 4.685936 4.473067 5.251011 3.587958 20 C 4.476238 5.250500 4.089966 4.688445 4.390448 21 O 4.661477 5.190104 5.306320 6.156221 3.889299 22 O 5.310587 6.157243 4.664064 5.194098 5.258301 23 O 4.677745 5.467425 4.676805 5.468699 4.201682 6 7 8 9 10 6 H 0.000000 7 C 3.918254 0.000000 8 H 5.020414 1.102581 0.000000 9 C 4.635319 3.436370 3.851502 0.000000 10 H 5.240268 3.497546 3.704298 1.090476 0.000000 11 C 3.836284 3.951084 4.648679 1.349025 2.216276 12 H 3.689977 4.473532 5.252074 2.216112 2.759441 13 C 2.188169 2.547469 3.529755 3.993367 4.652710 14 H 2.496897 3.295307 4.192576 5.114487 5.766062 15 H 2.511017 3.296532 4.204456 3.758628 4.621643 16 C 3.524829 1.483327 2.194358 3.726623 4.176617 17 H 4.189883 2.116895 2.494318 4.803551 5.194057 18 H 4.195219 2.122825 2.520064 3.323335 3.884981 19 C 3.844282 4.397498 5.130884 2.304902 3.380437 20 C 5.117088 3.595180 3.860179 1.497193 2.268854 21 O 3.824571 5.263948 6.089145 3.507270 4.567783 22 O 6.077057 3.896505 3.841091 2.509240 2.930644 23 O 4.694429 4.208537 4.709155 2.357964 3.385145 11 12 13 14 15 11 C 0.000000 12 H 1.090316 0.000000 13 C 3.727059 4.176563 0.000000 14 H 4.807085 5.197206 1.125588 0.000000 15 H 3.329453 3.890750 1.127041 1.802379 0.000000 16 C 3.992201 4.651762 1.521829 2.169004 2.166796 17 H 5.110543 5.762461 2.167247 2.258475 2.884871 18 H 3.752484 4.615764 2.168735 2.890349 2.252973 19 C 1.498112 2.269463 3.437494 4.382800 2.631854 20 C 2.303970 3.379325 3.909016 4.934469 3.471841 21 O 2.510746 2.932001 3.742228 4.473428 2.766871 22 O 3.505836 4.566155 4.558814 5.483482 4.204948 23 O 2.357728 3.384667 3.592670 4.503844 2.794813 16 17 18 19 20 16 C 0.000000 17 H 1.122751 0.000000 18 H 1.127361 1.803184 0.000000 19 C 3.907349 4.930299 3.466608 0.000000 20 C 3.436661 4.379167 2.626528 2.273836 0.000000 21 O 4.556072 5.478471 4.200194 1.217705 3.404515 22 O 3.742798 4.471547 2.764172 3.403844 1.217200 23 O 3.591092 4.499808 2.790189 1.410187 1.410853 21 22 23 21 O 0.000000 22 O 4.444580 0.000000 23 O 2.240302 2.240341 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1073389 0.6955270 0.5823791 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.2023704294 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000621 -0.000120 -0.000329 Rot= 1.000000 -0.000022 0.000080 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.918263543616E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003233559 0.003615392 -0.005688452 2 1 0.000531274 0.000411740 0.001169310 3 6 0.000055912 0.002742659 0.005692681 4 1 -0.000104159 0.000093017 -0.000863732 5 6 0.000959352 -0.003123796 0.004553673 6 1 0.000143823 -0.001133221 0.000069943 7 6 -0.001688325 -0.002883980 -0.003107675 8 1 0.000165303 -0.000958519 -0.000138461 9 6 0.002336511 -0.000019239 -0.000735386 10 1 -0.000202536 -0.000041283 0.000301552 11 6 0.002639585 -0.000333567 -0.000438476 12 1 -0.000240592 -0.000035785 0.000259487 13 6 -0.000186345 0.000628958 0.001080001 14 1 -0.000022421 0.000060059 -0.000302555 15 1 0.000539222 -0.000228252 -0.000097672 16 6 -0.001409251 0.000320596 -0.001565531 17 1 -0.000276161 0.000387330 0.001502571 18 1 0.000197048 0.000065547 -0.000067652 19 6 0.000585399 -0.000512551 -0.000258204 20 6 0.000853986 -0.000219199 -0.000175244 21 8 -0.000386744 0.001207764 -0.000609516 22 8 -0.000122518 -0.000265441 -0.000071604 23 8 -0.001134803 0.000221770 -0.000509057 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692681 RMS 0.001618333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000055256 at pt 30 Maximum DWI gradient std dev = 0.773930449 at pt 26 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26181 NET REACTION COORDINATE UP TO THIS POINT = 10.27630 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502843 -0.722211 -0.566339 2 1 0 -3.005814 -1.230594 -1.401013 3 6 0 -2.506910 0.725806 -0.560355 4 1 0 -3.010363 1.231896 -1.398866 5 6 0 -1.932110 -1.409822 0.440702 6 1 0 -1.948166 -2.513563 0.467265 7 6 0 -1.933028 1.407794 0.438885 8 1 0 -1.941516 2.506162 0.458943 9 6 0 0.802318 0.673113 -1.552299 10 1 0 0.347564 1.379416 -2.248952 11 6 0 0.800853 -0.675979 -1.550714 12 1 0 0.351229 -1.379566 -2.250557 13 6 0 -1.250804 -0.759884 1.585790 14 1 0 -1.731639 -1.128535 2.534468 15 1 0 -0.182462 -1.125255 1.606558 16 6 0 -1.251828 0.761970 1.584352 17 1 0 -1.730739 1.131379 2.534253 18 1 0 -0.185481 1.127230 1.605331 19 6 0 1.575264 -1.137340 -0.357000 20 6 0 1.575626 1.136283 -0.358010 21 8 0 1.871462 -2.222000 0.106730 22 8 0 1.869834 2.221918 0.108212 23 8 0 2.035942 -0.000228 0.336892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099143 0.000000 3 C 1.448034 2.187032 0.000000 4 H 2.183853 2.462495 1.101223 0.000000 5 C 1.346356 2.139363 2.427636 3.394895 0.000000 6 H 2.141249 2.501018 3.444083 4.317311 1.104178 7 C 2.423238 3.390750 1.339003 2.137503 2.817616 8 H 3.433465 4.307611 2.127982 2.493520 3.916038 9 C 3.720636 4.260148 3.455101 3.856464 3.973382 10 H 3.920822 4.333162 3.380324 3.466999 4.495664 11 C 3.447541 3.849769 3.726541 4.264787 3.460252 12 H 3.378525 3.466072 3.931709 4.341130 3.529507 13 C 2.490116 3.496086 2.896724 3.996424 1.482506 14 H 3.221002 4.137867 3.690197 4.762130 2.122067 15 H 3.204386 4.126487 3.677635 4.752447 2.121666 16 C 2.897119 3.994894 2.485218 3.494691 2.547038 17 H 3.693996 4.763512 3.216135 4.137265 3.298668 18 H 3.675153 4.748865 3.200058 4.125059 3.292979 19 C 4.104523 4.699461 4.491861 5.265618 3.607249 20 C 4.486793 5.261136 4.108107 4.703596 4.407358 21 O 4.673000 5.200384 5.320216 6.166719 3.903630 22 O 5.314434 6.161942 4.673459 5.202667 5.268288 23 O 4.683765 5.472971 4.687183 5.476877 4.212264 6 7 8 9 10 6 H 0.000000 7 C 3.921489 0.000000 8 H 5.019736 1.098584 0.000000 9 C 4.668908 3.462180 3.864426 0.000000 10 H 5.272902 3.525106 3.720503 1.091325 0.000000 11 C 3.873765 3.971740 4.656751 1.349094 2.217579 12 H 3.736271 4.496699 5.262789 2.214619 2.758985 13 C 2.193810 2.545515 3.523339 4.014523 4.672968 14 H 2.497702 3.296208 4.190808 5.135030 5.787401 15 H 2.518551 3.293065 4.195054 3.765939 4.628095 16 C 3.530141 1.480951 2.187331 3.750465 4.199227 17 H 4.195870 2.123179 2.498272 4.829730 5.221103 18 H 4.202099 2.119725 2.509844 3.339550 3.899132 19 C 3.871429 4.406728 5.129192 2.303025 3.379466 20 C 5.139997 3.608242 3.861900 1.496281 2.267799 21 O 3.847668 5.268763 6.084272 3.503872 4.565271 22 O 6.093506 3.903063 3.837994 2.509119 2.929733 23 O 4.712427 4.212559 4.702878 2.354625 3.382400 11 12 13 14 15 11 C 0.000000 12 H 1.089485 0.000000 13 C 3.748865 4.203340 0.000000 14 H 4.827735 5.224731 1.125653 0.000000 15 H 3.337233 3.902158 1.129284 1.805817 0.000000 16 C 4.013706 4.675734 1.521855 2.169551 2.169252 17 H 5.134438 5.790841 2.169515 2.259915 2.889667 18 H 3.766303 4.630330 2.167140 2.888317 2.252488 19 C 1.495834 2.267707 3.450155 4.392752 2.635395 20 C 2.303717 3.377926 3.919505 4.943058 3.473465 21 O 2.506692 2.928755 3.751526 4.480168 2.769646 22 O 3.506075 4.565155 4.562100 5.484784 4.202443 23 O 2.354812 3.381675 3.597155 4.505228 2.792679 16 17 18 19 20 16 C 0.000000 17 H 1.126113 0.000000 18 H 1.127364 1.802980 0.000000 19 C 3.920290 4.943287 3.475521 0.000000 20 C 3.450706 4.392864 2.637478 2.273624 0.000000 21 O 4.565345 5.487610 4.206443 1.216250 3.403170 22 O 3.749027 4.476503 2.768398 3.404087 1.217589 23 O 3.598129 4.505199 2.795500 1.409516 1.409411 21 22 23 21 O 0.000000 22 O 4.443918 0.000000 23 O 2.239709 2.240049 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1064337 0.6908212 0.5794269 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.7782260736 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000031 0.000099 -0.000157 Rot= 1.000000 0.000040 -0.000049 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.920875779648E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454244 -0.003192860 0.005533504 2 1 -0.000033966 -0.000024865 -0.000486880 3 6 -0.002628380 -0.002813941 -0.004233700 4 1 0.000231165 -0.000086522 0.000592078 5 6 -0.002528640 0.001530581 -0.002876023 6 1 0.000243935 0.001975733 -0.000395140 7 6 0.000737586 0.001270752 0.003141155 8 1 -0.000041320 0.002367742 0.000272657 9 6 0.000969966 0.000823009 -0.001639977 10 1 0.000182932 -0.000525262 0.000409126 11 6 0.001958824 0.000706263 -0.001826230 12 1 -0.000594195 -0.000506661 -0.000078816 13 6 -0.000329006 -0.000730412 -0.000005210 14 1 0.000282341 0.000132932 -0.000354207 15 1 -0.000790018 0.000278876 0.000056275 16 6 -0.000154740 -0.000681401 0.001510206 17 1 0.000093193 -0.000163943 -0.000662359 18 1 0.000423600 0.000139987 -0.000018398 19 6 0.000356847 0.000882160 -0.000963734 20 6 0.000820770 0.001113933 0.000063674 21 8 0.000479296 -0.001650306 0.000954901 22 8 -0.000228605 -0.000923581 -0.000386654 23 8 0.000094171 0.000077787 0.001393749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005533504 RMS 0.001434415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000047974 at pt 22 Maximum DWI gradient std dev = 0.794004195 at pt 25 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 10.53826 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515560 -0.725807 -0.555137 2 1 0 -3.020231 -1.232171 -1.391196 3 6 0 -2.514148 0.722233 -0.560237 4 1 0 -3.019463 1.229870 -1.394424 5 6 0 -1.939055 -1.408372 0.442679 6 1 0 -1.945599 -2.506859 0.462420 7 6 0 -1.940005 1.409097 0.443915 8 1 0 -1.956792 2.513467 0.470556 9 6 0 0.817724 0.675714 -1.562472 10 1 0 0.373674 1.378996 -2.264992 11 6 0 0.820165 -0.673540 -1.565309 12 1 0 0.367821 -1.381714 -2.262647 13 6 0 -1.255143 -0.760805 1.587022 14 1 0 -1.734889 -1.128258 2.535161 15 1 0 -0.189350 -1.126616 1.607208 16 6 0 -1.254169 0.760954 1.587015 17 1 0 -1.728476 1.131298 2.538019 18 1 0 -0.185916 1.125937 1.600813 19 6 0 1.580779 -1.136626 -0.361720 20 6 0 1.580496 1.137016 -0.359483 21 8 0 1.868916 -2.222659 0.109458 22 8 0 1.871823 2.221897 0.106821 23 8 0 2.031392 0.000048 0.343332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100041 0.000000 3 C 1.448050 2.183187 0.000000 4 H 2.187005 2.462043 1.099503 0.000000 5 C 1.339362 2.136138 2.424056 3.391541 0.000000 6 H 2.128949 2.493102 3.434546 4.308619 1.098684 7 C 2.426352 3.392760 1.345267 2.139357 2.817469 8 H 3.443424 4.315881 2.140491 2.501009 3.921978 9 C 3.753634 4.289435 3.479656 3.880635 3.995482 10 H 3.962509 4.370389 3.417169 3.506210 4.522125 11 C 3.485720 3.884717 3.751799 4.288929 3.490744 12 H 3.414629 3.501526 3.953547 4.364387 3.555443 13 C 2.485704 3.493924 2.897450 3.995577 1.482093 14 H 3.212687 4.132697 3.689586 4.759468 2.120997 15 H 3.201194 4.124980 3.677057 4.751039 2.120609 16 C 2.896615 3.995155 2.489927 3.496445 2.546477 17 H 3.692690 4.763754 3.222391 4.140106 3.299199 18 H 3.674823 4.748277 3.202152 4.124469 3.292035 19 C 4.121429 4.715744 4.501465 5.275321 3.620792 20 C 4.504006 5.276757 4.120492 4.715861 4.416979 21 O 4.680372 5.209298 5.322793 6.170727 3.908292 22 O 5.326940 6.173073 4.683022 5.211769 5.273940 23 O 4.691364 5.481410 4.690407 5.481186 4.214021 6 7 8 9 10 6 H 0.000000 7 C 3.916003 0.000000 8 H 5.020345 1.104819 0.000000 9 C 4.675993 3.488338 3.899805 0.000000 10 H 5.283718 3.562611 3.768464 1.088723 0.000000 11 C 3.888727 3.999112 4.691829 1.349260 2.214004 12 H 3.747513 4.521080 5.295910 2.219384 2.760717 13 C 2.188644 2.546409 3.529825 4.034807 4.697850 14 H 2.498238 3.294473 4.192135 5.153712 5.811525 15 H 2.509985 3.293612 4.203099 3.782785 4.646399 16 C 3.524399 1.482274 2.193505 3.770845 4.227269 17 H 4.194215 2.123014 2.497384 4.848166 5.248743 18 H 4.193999 2.120241 2.517682 3.349085 3.914285 19 C 3.871962 4.418786 5.150755 2.304048 3.377558 20 C 5.136798 3.621243 3.885355 1.497265 2.268465 21 O 3.841338 5.273461 6.098961 3.507267 4.565706 22 O 6.087717 3.912072 3.856891 2.507658 2.929237 23 O 4.702683 4.215154 4.715832 2.358306 3.384210 11 12 13 14 15 11 C 0.000000 12 H 1.091972 0.000000 13 C 3.775143 4.223681 0.000000 14 H 4.852724 5.244482 1.124343 0.000000 15 H 3.359950 3.918073 1.127005 1.802718 0.000000 16 C 4.037051 4.694866 1.521759 2.167762 2.167295 17 H 5.156580 5.809998 2.169906 2.259566 2.886779 18 H 3.778181 4.639101 2.168693 2.890280 2.252565 19 C 1.497201 2.268228 3.461400 4.402913 2.647666 20 C 2.304395 3.381806 3.928288 4.949970 3.481990 21 O 2.510875 2.930419 3.752326 4.479861 2.771466 22 O 3.505077 4.567539 4.567868 5.488966 4.208579 23 O 2.358751 3.386423 3.595410 4.501340 2.792570 16 17 18 19 20 16 C 0.000000 17 H 1.125403 0.000000 18 H 1.128967 1.804958 0.000000 19 C 3.928779 4.950064 3.477347 0.000000 20 C 3.459132 4.398277 2.638768 2.273643 0.000000 21 O 4.564950 5.485267 4.202329 1.218400 3.404483 22 O 3.754618 4.479094 2.769013 3.403516 1.216256 23 O 3.594528 4.498109 2.786636 1.411446 1.410657 21 22 23 21 O 0.000000 22 O 4.444558 0.000000 23 O 2.240875 2.240092 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044597 0.6868335 0.5770928 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.3396316491 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000307 0.000067 0.000088 Rot= 1.000000 0.000001 0.000086 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.923373329857E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002355055 0.002515303 -0.003281696 2 1 -0.000125925 -0.000223615 -0.000082231 3 6 0.000243520 0.002395945 0.004309727 4 1 0.000008880 -0.000044532 -0.000249417 5 6 0.001206355 -0.000429356 0.003159138 6 1 -0.000063878 -0.002180124 0.000278974 7 6 -0.002308373 -0.000059584 -0.001864288 8 1 0.000265691 -0.002295372 -0.000400713 9 6 0.002839840 -0.001417176 -0.000537127 10 1 -0.000703756 0.000893379 -0.000390249 11 6 0.001146659 -0.000736020 -0.000310203 12 1 0.000619281 0.000936381 0.000506255 13 6 -0.000597537 0.000497824 0.000204895 14 1 -0.000189856 -0.000225074 0.000369459 15 1 0.000559566 -0.000166865 -0.000015691 16 6 -0.000056789 0.000558685 -0.000286386 17 1 0.000117043 -0.000136108 -0.000326165 18 1 -0.000491033 -0.000214617 0.000115218 19 6 0.001288839 -0.001518235 0.001602803 20 6 0.000148579 -0.001793910 -0.000772103 21 8 -0.000651512 0.002602013 -0.001351429 22 8 0.000424585 0.001578403 0.000791863 23 8 -0.001325124 -0.000537346 -0.001470634 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309727 RMS 0.001330460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000048730 at pt 24 Maximum DWI gradient std dev = 0.812794405 at pt 53 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26186 NET REACTION COORDINATE UP TO THIS POINT = 10.80012 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525005 -0.723187 -0.553579 2 1 0 -3.033595 -1.231452 -1.385971 3 6 0 -2.528052 0.725036 -0.549237 4 1 0 -3.037268 1.231150 -1.382272 5 6 0 -1.945197 -1.408724 0.447153 6 1 0 -1.957800 -2.512009 0.471005 7 6 0 -1.949097 1.409454 0.446850 8 1 0 -1.958983 2.508917 0.468392 9 6 0 0.838520 0.673068 -1.575253 10 1 0 0.394903 1.381382 -2.278545 11 6 0 0.835132 -0.675700 -1.570826 12 1 0 0.399937 -1.378964 -2.279041 13 6 0 -1.259234 -0.760443 1.589213 14 1 0 -1.734659 -1.128926 2.540501 15 1 0 -0.192600 -1.126294 1.605624 16 6 0 -1.257848 0.761323 1.587403 17 1 0 -1.732265 1.130384 2.536454 18 1 0 -0.191597 1.125679 1.601078 19 6 0 1.584958 -1.137397 -0.359873 20 6 0 1.586556 1.136138 -0.364180 21 8 0 1.872454 -2.221768 0.107144 22 8 0 1.869460 2.222151 0.110757 23 8 0 2.030747 -0.000561 0.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099942 0.000000 3 C 1.448233 2.187131 0.000000 4 H 2.183708 2.462608 1.099728 0.000000 5 C 1.344472 2.139247 2.425994 3.392396 0.000000 6 H 2.138078 2.499104 3.441590 4.314061 1.103615 7 C 2.425013 3.392603 1.340077 2.135790 2.818181 8 H 3.436758 4.310895 2.131113 2.494062 3.917724 9 C 3.782413 4.319294 3.519832 3.920514 4.021575 10 H 3.991313 4.402067 3.459041 3.550447 4.548647 11 C 3.511064 3.912811 3.783743 4.320546 3.512805 12 H 3.458691 3.550842 3.999019 4.408091 3.596202 13 C 2.489000 3.495987 2.896465 3.994693 1.481591 14 H 3.219100 4.137019 3.689597 4.759716 2.122433 15 H 3.203867 4.126978 3.677660 4.751547 2.119768 16 C 2.897113 3.995671 2.485954 3.493715 2.545923 17 H 3.689508 4.759952 3.212331 4.131537 3.295085 18 H 3.675002 4.749260 3.200529 4.124238 3.290874 19 C 4.135322 4.732099 4.519001 5.293420 3.631378 20 C 4.516403 5.291062 4.139233 4.735535 4.428077 21 O 4.692541 5.222972 5.336566 6.184365 3.918048 22 O 5.331762 6.181223 4.692021 5.223715 5.277123 23 O 4.698541 5.490269 4.701129 5.492679 4.219295 6 7 8 9 10 6 H 0.000000 7 C 3.921547 0.000000 8 H 5.020927 1.099719 0.000000 9 C 4.706516 3.521644 3.920822 0.000000 10 H 5.315424 3.594844 3.789166 1.092301 0.000000 11 C 3.916833 4.021295 4.701838 1.348780 2.219516 12 H 3.795453 4.552330 5.313051 2.213257 2.760350 13 C 2.192343 2.547421 3.526274 4.058248 4.720502 14 H 2.499106 3.297382 4.192596 5.177632 5.836085 15 H 2.514657 3.295156 4.198591 3.797221 4.660511 16 C 3.528595 1.482821 2.190402 3.795384 4.249895 17 H 4.193325 2.119278 2.495723 4.870750 5.269920 18 H 4.198727 2.121691 2.513956 3.369729 3.932027 19 C 3.889865 4.430214 5.151810 2.304800 3.382570 20 C 5.154510 3.637762 3.892113 1.496894 2.268253 21 O 3.858429 5.282558 6.098343 3.504220 4.566985 22 O 6.098358 3.918522 3.855789 2.511001 2.930866 23 O 4.715182 4.223580 4.715062 2.354771 3.382998 11 12 13 14 15 11 C 0.000000 12 H 1.088826 0.000000 13 C 3.792018 4.254269 0.000000 14 H 4.869523 5.277026 1.125503 0.000000 15 H 3.368843 3.937710 1.127753 1.803317 0.000000 16 C 4.052161 4.720007 1.521768 2.169974 2.167529 17 H 5.169450 5.833703 2.167083 2.259314 2.886106 18 H 3.789474 4.656014 2.167359 2.889083 2.251978 19 C 1.497268 2.268443 3.468495 4.408186 2.650096 20 C 2.302909 3.376462 3.938437 4.959653 3.487710 21 O 2.506381 2.927884 3.760248 4.486290 2.776680 22 O 3.506436 4.564938 4.568417 5.488447 4.206994 23 O 2.353324 3.379506 3.600126 4.504653 2.794872 16 17 18 19 20 16 C 0.000000 17 H 1.123376 0.000000 18 H 1.126868 1.802389 0.000000 19 C 3.934281 4.953333 3.481808 0.000000 20 C 3.469841 4.407752 2.650316 2.273540 0.000000 21 O 4.570425 5.489304 4.206845 1.215162 3.402855 22 O 3.754272 4.477542 2.769705 3.404262 1.218616 23 O 3.598655 4.501322 2.792224 1.407665 1.409198 21 22 23 21 O 0.000000 22 O 4.443922 0.000000 23 O 2.239025 2.240358 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1038214 0.6825691 0.5742877 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9611546549 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000052 -0.000028 -0.000120 Rot= 1.000000 -0.000041 -0.000020 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.925613443612E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087749 -0.001543453 0.003176189 2 1 0.000187626 0.000161174 -0.000074642 3 6 -0.002095436 -0.001937506 -0.002265361 4 1 -0.000209466 0.000215768 -0.000279516 5 6 -0.002138954 -0.000036794 -0.001621712 6 1 0.000210582 0.001414797 -0.000232120 7 6 0.001225625 -0.000003710 0.002717462 8 1 0.000003531 0.001340226 0.000179978 9 6 0.000571147 0.001591979 -0.000876411 10 1 0.000671015 -0.001115233 0.000640360 11 6 0.002089655 0.000477734 -0.001465760 12 1 -0.000777134 -0.000880686 -0.000329607 13 6 -0.000237471 -0.000096311 0.000133381 14 1 0.000016176 0.000153594 -0.000319722 15 1 0.000219163 -0.000028466 0.000029316 16 6 -0.000901051 -0.000215619 -0.000554832 17 1 -0.000310688 0.000365739 0.000996317 18 1 0.000579047 0.000216036 -0.000089607 19 6 -0.000865759 0.002472572 -0.003618727 20 6 0.000836758 0.003133362 0.000608318 21 8 0.000906408 -0.003673346 0.002025898 22 8 -0.000696325 -0.003049861 -0.001419556 23 8 0.000803302 0.001038005 0.002640353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673346 RMS 0.001387188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000043917 at pt 26 Maximum DWI gradient std dev = 0.809015077 at pt 36 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 11.06138 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536374 -0.724625 -0.545465 2 1 0 -3.045764 -1.230856 -1.379570 3 6 0 -2.537542 0.723379 -0.546500 4 1 0 -3.051230 1.230881 -1.376067 5 6 0 -1.953670 -1.409149 0.450264 6 1 0 -1.961152 -2.509793 0.471512 7 6 0 -1.954169 1.408633 0.451581 8 1 0 -1.962881 2.509310 0.471652 9 6 0 0.852445 0.675066 -1.581953 10 1 0 0.421828 1.379043 -2.292945 11 6 0 0.854940 -0.674070 -1.586317 12 1 0 0.417882 -1.380586 -2.293825 13 6 0 -1.261438 -0.760452 1.589884 14 1 0 -1.733549 -1.129325 2.542210 15 1 0 -0.192737 -1.125221 1.600071 16 6 0 -1.261893 0.761474 1.589753 17 1 0 -1.728628 1.131921 2.546529 18 1 0 -0.193248 1.125405 1.597108 19 6 0 1.592137 -1.136417 -0.369077 20 6 0 1.590135 1.137222 -0.363975 21 8 0 1.868936 -2.223013 0.111037 22 8 0 1.873934 2.221181 0.105006 23 8 0 2.025386 0.000304 0.349638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100672 0.000000 3 C 1.448006 2.184338 0.000000 4 H 2.186088 2.461745 1.099825 0.000000 5 C 1.341489 2.138399 2.425309 3.392622 0.000000 6 H 2.133529 2.497712 3.438310 4.312130 1.100875 7 C 2.425666 3.392874 1.343898 2.139027 2.817783 8 H 3.438279 4.311438 2.134577 2.496588 3.918528 9 C 3.810189 4.343907 3.544927 3.948418 4.043283 10 H 4.028656 4.435090 3.498262 3.595101 4.576266 11 C 3.547808 3.945662 3.813531 4.351001 3.546308 12 H 3.494950 3.585404 4.026704 4.438105 3.626995 13 C 2.487260 3.496106 2.897298 3.995701 1.482810 14 H 3.215905 4.136735 3.690399 4.760225 2.122025 15 H 3.202567 4.126643 3.677391 4.751799 2.122158 16 C 2.896886 3.996055 2.488435 3.495448 2.547272 17 H 3.695895 4.767789 3.223054 4.140752 3.301819 18 H 3.674707 4.748624 3.201936 4.125404 3.292158 19 C 4.152745 4.747645 4.532612 5.308388 3.649445 20 C 4.530727 5.303846 4.152384 4.751354 4.439092 21 O 4.699247 5.230732 5.341407 6.192648 3.922979 22 O 5.343380 6.190634 4.704146 5.237510 5.286686 23 O 4.704932 5.497497 4.705976 5.501309 4.222507 6 7 8 9 10 6 H 0.000000 7 C 3.918483 0.000000 8 H 5.019103 1.100894 0.000000 9 C 4.719786 3.542664 3.937995 0.000000 10 H 5.333280 3.630243 3.821955 1.089278 0.000000 11 C 3.941437 4.047441 4.723268 1.349144 2.214087 12 H 3.818639 4.576420 5.333590 2.218403 2.759632 13 C 2.191016 2.545690 3.526160 4.073053 4.742066 14 H 2.499057 3.295547 4.192787 5.191523 5.858010 15 H 2.513559 3.292733 4.197208 3.802461 4.669540 16 C 3.527126 1.481045 2.190083 3.812822 4.276875 17 H 4.197838 2.125145 2.501437 4.890298 5.301513 18 H 4.196084 2.119739 2.512656 3.376789 3.946538 19 C 3.901104 4.441514 5.161037 2.302103 3.376156 20 C 5.158527 3.647038 3.899335 1.497078 2.268114 21 O 3.857689 5.284028 6.099815 3.506897 4.565967 22 O 6.101174 3.928705 3.865048 2.505941 2.927111 23 O 4.712529 4.222634 4.713413 2.358418 3.384607 11 12 13 14 15 11 C 0.000000 12 H 1.091216 0.000000 13 C 3.817693 4.276433 0.000000 14 H 4.894106 5.298964 1.125113 0.000000 15 H 3.384411 3.949745 1.129284 1.806030 0.000000 16 C 4.077891 4.742599 1.521927 2.169044 2.168599 17 H 5.197773 5.860821 2.171292 2.261255 2.889539 18 H 3.804077 4.668279 2.167381 2.889559 2.250628 19 C 1.496294 2.267850 3.481633 4.419935 2.657714 20 C 2.305517 3.381989 3.943374 4.962864 3.486367 21 O 2.511658 2.932337 3.758366 4.481591 2.769994 22 O 3.504482 4.565874 4.574446 5.493613 4.207702 23 O 2.360645 3.388041 3.594464 4.495889 2.783964 16 17 18 19 20 16 C 0.000000 17 H 1.127161 0.000000 18 H 1.128939 1.805224 0.000000 19 C 3.947720 4.967252 3.488455 0.000000 20 C 3.477399 4.414210 2.650743 2.273645 0.000000 21 O 4.571199 5.489050 4.203917 1.219761 3.405076 22 O 3.764124 4.486198 2.774947 3.402591 1.214682 23 O 3.594922 4.494386 2.782870 1.412937 1.411124 21 22 23 21 O 0.000000 22 O 4.444200 0.000000 23 O 2.241549 2.239437 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1020578 0.6786203 0.5719608 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.5187210942 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000045 -0.000038 -0.000166 Rot= 1.000000 0.000065 0.000015 0.000062 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.927679801317E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001672351 0.000525877 -0.001003228 2 1 0.000164523 0.000017983 0.000343997 3 6 -0.000281512 0.000898707 0.002418432 4 1 0.000178788 -0.000018691 -0.000154851 5 6 0.000401340 0.000169972 0.001517623 6 1 -0.000002198 -0.000488568 0.000051127 7 6 -0.001635881 -0.000924892 -0.001446318 8 1 -0.000047354 0.000477516 0.000071251 9 6 0.002138011 -0.000842613 -0.001004140 10 1 -0.000575767 0.000669359 -0.000207524 11 6 0.001652870 -0.000081112 -0.000046089 12 1 0.000384567 0.000512001 0.000262372 13 6 -0.000109653 -0.000311710 -0.000080570 14 1 0.000179287 -0.000007777 -0.000121604 15 1 -0.000802193 0.000215595 0.000060089 16 6 0.000387104 -0.000023993 0.001286128 17 1 0.000365812 -0.000449298 -0.001366370 18 1 -0.000425289 -0.000088525 0.000090063 19 6 0.001812274 -0.003739011 0.004635891 20 6 -0.000261625 -0.004926725 -0.001714172 21 8 -0.001098204 0.005158585 -0.002781264 22 8 0.001074485 0.004637243 0.002167495 23 8 -0.001827032 -0.001379924 -0.002978338 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158585 RMS 0.001606418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000042724 at pt 28 Maximum DWI gradient std dev = 0.850384659 at pt 34 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25961 NET REACTION COORDINATE UP TO THIS POINT = 11.32099 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548648 -0.724178 -0.539207 2 1 0 -3.066930 -1.232826 -1.363468 3 6 0 -2.549283 0.723801 -0.539099 4 1 0 -3.065688 1.229794 -1.369634 5 6 0 -1.958596 -1.408338 0.453755 6 1 0 -1.966707 -2.509731 0.474872 7 6 0 -1.960726 1.408864 0.453194 8 1 0 -1.977204 2.513700 0.481117 9 6 0 0.872542 0.674061 -1.594196 10 1 0 0.452321 1.380141 -2.312083 11 6 0 0.870648 -0.674983 -1.590616 12 1 0 0.453130 -1.381016 -2.309814 13 6 0 -1.265629 -0.760411 1.591385 14 1 0 -1.737908 -1.127676 2.542870 15 1 0 -0.201707 -1.126743 1.604857 16 6 0 -1.263351 0.761174 1.590103 17 1 0 -1.731796 1.130594 2.541208 18 1 0 -0.197337 1.126308 1.596688 19 6 0 1.592760 -1.137978 -0.362395 20 6 0 1.597050 1.135417 -0.369275 21 8 0 1.873938 -2.220964 0.105692 22 8 0 1.869216 2.222964 0.112452 23 8 0 2.025712 -0.000931 0.342384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098520 0.000000 3 C 1.447979 2.185390 0.000000 4 H 2.185165 2.462628 1.101132 0.000000 5 C 1.342464 2.135769 2.425013 3.392660 0.000000 6 H 2.134294 2.494088 3.438497 4.312077 1.101625 7 C 2.424950 3.391530 1.341774 2.139091 2.817203 8 H 3.442595 4.315838 2.138190 2.501698 3.922178 9 C 3.843516 4.382796 3.581144 3.983582 4.067657 10 H 4.071493 4.484707 3.547376 3.645162 4.608470 11 C 3.577634 3.983379 3.841642 4.378556 3.566775 12 H 3.546428 3.648062 4.071875 4.481333 3.668034 13 C 2.487343 3.492710 2.896483 3.996093 1.481289 14 H 3.212369 4.127571 3.685761 4.756927 2.119405 15 H 3.204247 4.126949 3.678610 4.754287 2.119195 16 C 2.896933 3.994060 2.487673 3.496865 2.545866 17 H 3.687328 4.755506 3.212796 4.133255 3.294705 18 H 3.676276 4.750011 3.202382 4.127616 3.291316 19 C 4.165783 4.766955 4.544663 5.321843 3.653946 20 C 4.546842 5.324444 4.170173 4.769775 4.448672 21 O 4.713335 5.248527 5.352783 6.203566 3.933170 22 O 5.350498 6.203739 4.711173 5.247500 5.287248 23 O 4.714346 5.510218 4.715170 5.510721 4.227044 6 7 8 9 10 6 H 0.000000 7 C 3.918660 0.000000 8 H 5.023446 1.105312 0.000000 9 C 4.741193 3.571995 3.976462 0.000000 10 H 5.361895 3.670201 3.871629 1.091099 0.000000 11 C 3.960192 4.066479 4.750794 1.349051 2.217893 12 H 3.857989 4.609158 5.372582 2.216158 2.761158 13 C 2.190487 2.546447 3.529707 4.096024 4.771831 14 H 2.497808 3.293999 4.191385 5.213063 5.887004 15 H 2.510926 3.293899 4.203332 3.825029 4.696236 16 C 3.526651 1.482699 2.193350 3.835282 4.307401 17 H 4.192481 2.118878 2.493427 4.908418 5.327952 18 H 4.196418 2.120602 2.517396 3.395720 3.970513 19 C 3.905448 4.447341 5.175993 2.306411 3.382722 20 C 5.167209 3.661829 3.924044 1.496059 2.268215 21 O 3.869139 5.291602 6.114678 3.503367 4.564492 22 O 6.102791 3.930308 3.874970 2.510998 2.931947 23 O 4.717100 4.229833 4.729266 2.352819 3.380697 11 12 13 14 15 11 C 0.000000 12 H 1.090894 0.000000 13 C 3.833550 4.307974 0.000000 14 H 4.908686 5.330419 1.123946 0.000000 15 H 3.400747 3.977199 1.125304 1.799939 0.000000 16 C 4.090657 4.769134 1.521587 2.168115 2.165995 17 H 5.206227 5.883409 2.166881 2.258279 2.883313 18 H 3.813679 4.687274 2.168175 2.889474 2.253070 19 C 1.498111 2.269419 3.482844 4.419731 2.662765 20 C 2.301495 3.377377 3.953894 4.972335 3.500012 21 O 2.504817 2.925555 3.767942 4.492277 2.784443 22 O 3.506519 4.567422 4.573295 5.490452 4.211476 23 O 2.350533 3.378136 3.601352 4.502946 2.796906 16 17 18 19 20 16 C 0.000000 17 H 1.122726 0.000000 18 H 1.126833 1.801860 0.000000 19 C 3.946694 4.962862 3.488473 0.000000 20 C 3.487279 4.421781 2.661751 2.273408 0.000000 21 O 4.575938 5.492359 4.209214 1.212858 3.401110 22 O 3.759423 4.478774 2.770606 3.405560 1.220203 23 O 3.599381 4.498227 2.790322 1.406071 1.407656 21 22 23 21 O 0.000000 22 O 4.443936 0.000000 23 O 2.237767 2.241221 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1019613 0.6747888 0.5692960 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.2071793202 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000154 0.000044 -0.000181 Rot= 1.000000 -0.000093 -0.000035 -0.000097 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.928758921306E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531418 0.000142406 0.001400377 2 1 -0.000250618 -0.000280843 -0.001037192 3 6 -0.001452721 0.000235382 -0.000744891 4 1 0.000376539 -0.000207374 0.000583085 5 6 -0.000964266 -0.000291115 -0.000055739 6 1 0.000065775 -0.000028837 -0.000006954 7 6 -0.000701187 0.002410788 0.001505452 8 1 0.000385341 -0.002482467 -0.000451835 9 6 0.001446467 0.000123327 -0.001508821 10 1 0.000001141 -0.000450326 0.000443982 11 6 0.000771742 -0.000595968 -0.002077159 12 1 -0.000338213 0.000223757 0.000553859 13 6 -0.000758404 0.000578344 -0.000083487 14 1 -0.000436732 -0.000192919 0.000704951 15 1 0.001644430 -0.000454538 -0.000095368 16 6 -0.000682768 0.000018798 -0.001464556 17 1 -0.000476305 0.000459271 0.001331437 18 1 0.000692918 0.000096998 -0.000036513 19 6 -0.001937765 0.006080595 -0.007560934 20 6 0.000633435 0.006971110 0.001846137 21 8 0.001740284 -0.008005291 0.004280533 22 8 -0.001152234 -0.006059382 -0.002630450 23 8 0.001924559 0.001708283 0.005104087 ------------------------------------------------------------------- Cartesian Forces: Max 0.008005291 RMS 0.002273364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000072512 at pt 46 Maximum DWI gradient std dev = 1.165399361 at pt 49 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25671 NET REACTION COORDINATE UP TO THIS POINT = 11.57770 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556946 -0.724349 -0.534750 2 1 0 -3.080041 -1.231378 -1.359927 3 6 0 -2.559401 0.724011 -0.533273 4 1 0 -3.084310 1.230983 -1.354780 5 6 0 -1.964159 -1.409423 0.456579 6 1 0 -1.971807 -2.511046 0.477881 7 6 0 -1.967925 1.409451 0.457716 8 1 0 -1.973178 2.507118 0.475679 9 6 0 0.888102 0.674193 -1.604984 10 1 0 0.476465 1.380953 -2.326653 11 6 0 0.888069 -0.674490 -1.605354 12 1 0 0.478089 -1.379475 -2.327803 13 6 0 -1.265188 -0.760994 1.591522 14 1 0 -1.731427 -1.128969 2.549076 15 1 0 -0.196169 -1.126933 1.595945 16 6 0 -1.264685 0.760878 1.590222 17 1 0 -1.728103 1.130598 2.547330 18 1 0 -0.196339 1.125265 1.591562 19 6 0 1.600860 -1.135717 -0.373473 20 6 0 1.597233 1.138025 -0.368166 21 8 0 1.868040 -2.223497 0.112278 22 8 0 1.873479 2.221186 0.106730 23 8 0 2.018583 0.000699 0.355540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100738 0.000000 3 C 1.448363 2.185857 0.000000 4 H 2.184922 2.462370 1.098828 0.000000 5 C 1.342928 2.139296 2.426038 3.392271 0.000000 6 H 2.135438 2.498654 3.439955 4.312666 1.101856 7 C 2.425909 3.393318 1.342285 2.136190 2.818877 8 H 3.435714 4.309402 2.130988 2.492732 3.916598 9 C 3.869067 4.408788 3.610585 4.019039 4.089852 10 H 4.104241 4.517473 3.586679 3.694069 4.635647 11 C 3.607882 4.014506 3.871720 4.412869 3.595400 12 H 3.585480 3.690393 4.107473 4.522383 3.703816 13 C 2.488175 3.496570 2.897410 3.994731 1.482267 14 H 3.217946 4.136369 3.690522 4.758125 2.123996 15 H 3.205496 4.130957 3.680276 4.754777 2.122203 16 C 2.896781 3.995995 2.487344 3.493575 2.546490 17 H 3.691479 4.761651 3.216594 4.132291 3.298282 18 H 3.676240 4.751925 3.203122 4.127043 3.292114 19 C 4.181218 4.784671 4.559813 5.339949 3.670594 20 C 4.555588 5.336155 4.180463 4.785278 4.455693 21 O 4.716629 5.256918 5.357870 6.213812 3.932812 22 O 5.358763 6.213586 4.722453 5.262717 5.294448 23 O 4.717391 5.518769 4.719227 5.520716 4.226214 6 7 8 9 10 6 H 0.000000 7 C 3.920551 0.000000 8 H 5.018165 1.097826 0.000000 9 C 4.760583 3.598920 3.984432 0.000000 10 H 5.385824 3.705208 3.888709 1.090762 0.000000 11 C 3.986440 4.093382 4.758158 1.348683 2.216875 12 H 3.892853 4.638987 5.382733 2.215430 2.760428 13 C 2.191390 2.547585 3.525183 4.112672 4.793056 14 H 2.501552 3.297468 4.192678 5.231591 5.911618 15 H 2.513708 3.296655 4.197510 3.829575 4.704116 16 C 3.527436 1.482486 2.189412 3.853745 4.331052 17 H 4.195661 2.121735 2.499322 4.928950 5.355232 18 H 4.197062 2.122472 2.512344 3.405493 3.983773 19 C 3.921771 4.461500 5.173495 2.302264 3.378284 20 C 5.173931 3.669619 3.915906 1.499242 2.269539 21 O 3.867916 5.294551 6.104567 3.507973 4.569127 22 O 6.108846 3.941889 3.874874 2.508809 2.928992 23 O 4.716677 4.229334 4.714947 2.361194 3.387830 11 12 13 14 15 11 C 0.000000 12 H 1.089505 0.000000 13 C 3.855388 4.333894 0.000000 14 H 4.932302 5.359912 1.126807 0.000000 15 H 3.410073 3.989260 1.129926 1.807064 0.000000 16 C 4.111732 4.792629 1.521872 2.169970 2.169237 17 H 5.229482 5.910555 2.169326 2.259570 2.889360 18 H 3.825615 4.699999 2.168043 2.890485 2.252202 19 C 1.496106 2.267034 3.495119 4.432322 2.666083 20 C 2.306243 3.380897 3.954757 4.972880 3.493430 21 O 2.511976 2.932291 3.760877 4.482426 2.768516 22 O 3.505311 4.564956 4.577034 5.493992 4.208456 23 O 2.362001 3.387969 3.590401 4.488912 2.777640 16 17 18 19 20 16 C 0.000000 17 H 1.125835 0.000000 18 H 1.128780 1.805498 0.000000 19 C 3.957843 4.974863 3.493326 0.000000 20 C 3.488280 4.422446 2.656613 2.273751 0.000000 21 O 4.572175 5.487411 4.202874 1.220903 3.406463 22 O 3.765810 4.485232 2.773070 3.402016 1.214527 23 O 3.589173 4.485339 2.774577 1.413292 1.412373 21 22 23 21 O 0.000000 22 O 4.444690 0.000000 23 O 2.242518 2.239090 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0995977 0.6714602 0.5674284 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7665429811 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000365 -0.000057 -0.000225 Rot= 1.000000 0.000094 0.000047 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.930857832358E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001243396 -0.000295656 0.001024103 2 1 0.000601950 0.000188584 0.000205325 3 6 -0.001118071 -0.000828125 0.001098138 4 1 -0.000067459 0.000285791 -0.000914704 5 6 -0.000737578 0.000369507 0.000096121 6 1 0.000049384 0.000221546 -0.000059800 7 6 0.000422441 -0.002599901 0.000321443 8 1 -0.000183869 0.002515612 0.000334341 9 6 0.002036088 0.000920246 0.000581349 10 1 -0.000236561 -0.000212686 0.000423596 11 6 0.003264631 0.000613785 -0.000164535 12 1 -0.000591758 -0.000448996 -0.000138859 13 6 0.000344072 -0.000494026 0.000446787 14 1 0.000493462 0.000269468 -0.001113438 15 1 -0.001130273 0.000393145 0.000070836 16 6 -0.000110143 0.000232542 0.000384641 17 1 0.000303310 -0.000144702 -0.000432486 18 1 -0.000513804 -0.000117256 -0.000013398 19 6 0.001877076 -0.005473645 0.006393832 20 6 -0.000005169 -0.006142397 -0.002391015 21 8 -0.001486961 0.007301571 -0.003782550 22 8 0.000704521 0.004733285 0.002034940 23 8 -0.002671894 -0.001287692 -0.004404667 ------------------------------------------------------------------- Cartesian Forces: Max 0.007301571 RMS 0.002035626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000079637 at pt 48 Maximum DWI gradient std dev = 1.271762876 at pt 49 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25463 NET REACTION COORDINATE UP TO THIS POINT = 11.83233 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571154 -0.724393 -0.526504 2 1 0 -3.092903 -1.230795 -1.353712 3 6 0 -2.571442 0.723469 -0.527907 4 1 0 -3.099281 1.230969 -1.348858 5 6 0 -1.974214 -1.408065 0.461615 6 1 0 -1.981042 -2.509246 0.483024 7 6 0 -1.973719 1.408626 0.460655 8 1 0 -1.984857 2.511449 0.482260 9 6 0 0.905849 0.673929 -1.610693 10 1 0 0.507469 1.376809 -2.341890 11 6 0 0.906110 -0.675259 -1.611447 12 1 0 0.502805 -1.381882 -2.339041 13 6 0 -1.269636 -0.758994 1.593115 14 1 0 -1.733648 -1.125683 2.549125 15 1 0 -0.202494 -1.124911 1.594565 16 6 0 -1.267103 0.762856 1.591035 17 1 0 -1.721060 1.135480 2.553013 18 1 0 -0.197471 1.125036 1.584204 19 6 0 1.602526 -1.138492 -0.369053 20 6 0 1.606475 1.135122 -0.374230 21 8 0 1.875639 -2.221423 0.106964 22 8 0 1.870978 2.221937 0.110228 23 8 0 2.022669 -0.001099 0.344389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101335 0.000000 3 C 1.447863 2.184725 0.000000 4 H 2.186006 2.461776 1.100059 0.000000 5 C 1.341686 2.139697 2.424721 3.392357 0.000000 6 H 2.133794 2.498855 3.438168 4.312245 1.101410 7 C 2.425115 3.392793 1.343119 2.138407 2.816691 8 H 3.439771 4.313114 2.135742 2.496910 3.919583 9 C 3.901324 4.436669 3.642312 4.052150 4.113870 10 H 4.145913 4.553984 3.632778 3.743798 4.666253 11 C 3.642922 4.045634 3.901777 4.443626 3.623653 12 H 3.628610 3.731329 4.142909 4.558779 3.738982 13 C 2.487555 3.497240 2.896744 3.995341 1.482571 14 H 3.212778 4.134097 3.686378 4.755316 2.120214 15 H 3.204668 4.130134 3.678764 4.754501 2.121967 16 C 2.897659 3.997464 2.488526 3.495564 2.547252 17 H 3.696649 4.769037 3.222572 4.139227 3.302674 18 H 3.675574 4.750244 3.202812 4.127296 3.291447 19 C 4.197127 4.798451 4.573198 5.355497 3.681814 20 C 4.575322 5.351738 4.200960 4.806581 4.470769 21 O 4.734591 5.272697 5.371404 6.228022 3.950785 22 O 5.368317 6.221302 4.731566 5.273938 5.299612 23 O 4.731260 5.528542 4.731992 5.533484 4.238912 6 7 8 9 10 6 H 0.000000 7 C 3.917943 0.000000 8 H 5.020697 1.103091 0.000000 9 C 4.780209 3.622454 4.014115 0.000000 10 H 5.410568 3.743202 3.933817 1.089677 0.000000 11 C 4.010731 4.114559 4.785019 1.349188 2.214372 12 H 3.924856 4.664590 5.413523 2.217948 2.758696 13 C 2.191297 2.544951 3.527228 4.129212 4.817055 14 H 2.498844 3.292729 4.190915 5.244963 5.933557 15 H 2.512994 3.292689 4.199662 3.839001 4.717873 16 C 3.527612 1.481244 2.191377 3.870490 4.358204 17 H 4.199580 2.125184 2.500180 4.944708 5.383740 18 H 4.195441 2.120812 2.516182 3.410011 3.996816 19 C 3.930262 4.468306 5.188075 2.304756 3.379050 20 C 5.185227 3.686411 3.940244 1.494127 2.266697 21 O 3.885647 5.302821 6.119180 3.503413 4.562461 22 O 6.112375 3.945373 3.884545 2.507862 2.930236 23 O 4.726492 4.239335 4.732037 2.350595 3.377952 11 12 13 14 15 11 C 0.000000 12 H 1.091497 0.000000 13 C 3.874287 4.357911 0.000000 14 H 4.947884 5.381591 1.124154 0.000000 15 H 3.421944 4.004590 1.128135 1.804333 0.000000 16 C 4.128792 4.814351 1.521853 2.168451 2.167273 17 H 5.246287 5.934213 2.171225 2.261202 2.886873 18 H 3.830291 4.708171 2.167760 2.890787 2.249976 19 C 1.497706 2.269247 3.499063 4.432379 2.667223 20 C 2.301889 3.378443 3.966124 4.981331 3.500896 21 O 2.506700 2.927874 3.773606 4.493523 2.780995 22 O 3.505550 4.567092 4.576938 5.490729 4.207604 23 O 2.350849 3.378957 3.601804 4.498385 2.788771 16 17 18 19 20 16 C 0.000000 17 H 1.127088 0.000000 18 H 1.129307 1.805554 0.000000 19 C 3.961293 4.975505 3.489808 0.000000 20 C 3.501186 4.431844 2.662665 2.273623 0.000000 21 O 4.580963 5.494379 4.204617 1.214052 3.401527 22 O 3.764208 4.477759 2.766636 3.405035 1.218946 23 O 3.600049 4.492810 2.781068 1.406834 1.407348 21 22 23 21 O 0.000000 22 O 4.443363 0.000000 23 O 2.237818 2.240475 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1003842 0.6669578 0.5642135 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.4534471295 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.001281 0.000017 -0.000994 Rot= 1.000000 0.000092 -0.000258 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.932609745329E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001461654 0.000134732 -0.001083942 2 1 0.000494752 0.000182042 0.000705660 3 6 -0.000801575 0.000714002 0.001679576 4 1 0.000374595 -0.000083207 -0.000167254 5 6 0.000100294 -0.000235060 0.000984394 6 1 0.000031750 -0.000119143 0.000050860 7 6 -0.001387100 0.000976119 -0.000328993 8 1 0.000144424 -0.000964084 -0.000094179 9 6 0.001552887 -0.000972528 -0.003222853 10 1 -0.000791759 0.000484496 0.000055144 11 6 0.000208067 -0.000991453 -0.001496814 12 1 -0.000125385 0.000629130 0.000715981 13 6 -0.000209185 0.000021408 -0.000456207 14 1 -0.000082881 -0.000178196 0.000484721 15 1 -0.000151487 -0.000041781 0.000003636 16 6 0.000585664 0.000162913 0.000863213 17 1 0.000362163 -0.000433578 -0.001353731 18 1 -0.000667737 -0.000135331 0.000050443 19 6 -0.000682572 0.004027482 -0.005876887 20 6 0.000471855 0.005128122 0.001573802 21 8 0.000912461 -0.005673456 0.003089798 22 8 -0.000549716 -0.003525661 -0.001380647 23 8 0.001672139 0.000893034 0.005204279 ------------------------------------------------------------------- Cartesian Forces: Max 0.005876887 RMS 0.001721305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000056867 at pt 51 Maximum DWI gradient std dev = 1.093831297 at pt 64 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25742 NET REACTION COORDINATE UP TO THIS POINT = 12.08975 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577632 -0.723845 -0.521797 2 1 0 -3.105085 -1.233468 -1.339138 3 6 0 -2.579665 0.724333 -0.520893 4 1 0 -3.104845 1.229273 -1.347552 5 6 0 -1.976462 -1.408244 0.465040 6 1 0 -1.986326 -2.510492 0.488547 7 6 0 -1.978943 1.409643 0.463298 8 1 0 -1.990077 2.511936 0.486947 9 6 0 0.924736 0.673238 -1.627592 10 1 0 0.525506 1.380033 -2.355996 11 6 0 0.922958 -0.675883 -1.624903 12 1 0 0.525559 -1.380454 -2.354521 13 6 0 -1.269141 -0.759489 1.593349 14 1 0 -1.730815 -1.126069 2.550866 15 1 0 -0.204044 -1.126006 1.594331 16 6 0 -1.267271 0.762141 1.590741 17 1 0 -1.725577 1.131774 2.545126 18 1 0 -0.202567 1.127061 1.586063 19 6 0 1.609841 -1.137004 -0.377519 20 6 0 1.607661 1.137003 -0.374819 21 8 0 1.872115 -2.223505 0.108708 22 8 0 1.871419 2.221309 0.109055 23 8 0 2.013522 -0.000153 0.359775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098166 0.000000 3 C 1.448179 2.185995 0.000000 4 H 2.185062 2.462755 1.101883 0.000000 5 C 1.343002 2.135274 2.425655 3.393411 0.000000 6 H 2.136011 2.494563 3.440219 4.313721 1.102542 7 C 2.424997 3.391608 1.341324 2.139946 2.817889 8 H 3.439921 4.313453 2.135153 2.500664 3.920265 9 C 3.929530 4.467460 3.675354 4.077392 4.138674 10 H 4.173734 4.587546 3.666011 3.770827 4.689624 11 C 3.670596 4.076481 3.930371 4.464274 3.648404 12 H 3.663305 3.772822 4.175492 4.583066 3.769722 13 C 2.487420 3.492109 2.896415 3.996735 1.481306 14 H 3.212497 4.127019 3.685137 4.757443 2.119112 15 H 3.205254 4.127085 3.679878 4.755699 2.120477 16 C 2.896207 3.993020 2.486524 3.496921 2.545727 17 H 3.684472 4.752359 3.208730 4.130960 3.292628 18 H 3.675576 4.749053 3.201882 4.127925 3.291074 19 C 4.210278 4.812956 4.586621 5.363627 3.693919 20 C 4.582688 5.362744 4.210147 4.812738 4.475442 21 O 4.737801 5.277211 5.376290 6.229968 3.950084 22 O 5.372704 6.228831 4.738134 5.279114 5.301562 23 O 4.730707 5.532405 4.732634 5.533908 4.232466 6 7 8 9 10 6 H 0.000000 7 C 3.920223 0.000000 8 H 5.022429 1.102602 0.000000 9 C 4.805045 3.653144 4.043293 0.000000 10 H 5.434787 3.771149 3.961274 1.090650 0.000000 11 C 4.036879 4.138965 4.807065 1.349125 2.217940 12 H 3.958483 4.690125 5.436273 2.214818 2.760487 13 C 2.191108 2.546756 3.527902 4.152140 4.836905 14 H 2.497013 3.293834 4.190711 5.267729 5.953892 15 H 2.513183 3.295303 4.201290 3.859043 4.734719 16 C 3.527322 1.482181 2.191481 3.894928 4.378650 17 H 4.190896 2.115517 2.492169 4.964473 5.399075 18 H 4.197395 2.120369 2.514185 3.435745 4.016705 19 C 3.945751 4.480151 5.198218 2.304132 3.380181 20 C 5.192914 3.693305 3.946746 1.500301 2.270504 21 O 3.887699 5.306236 6.122417 3.507618 4.568764 22 O 6.116873 3.950895 3.890811 2.511707 2.931843 23 O 4.724104 4.235329 4.728167 2.364008 3.390356 11 12 13 14 15 11 C 0.000000 12 H 1.089352 0.000000 13 C 3.894797 4.380893 0.000000 14 H 4.968121 5.405438 1.124438 0.000000 15 H 3.440380 4.023741 1.126397 1.801663 0.000000 16 C 4.147938 4.834258 1.521634 2.168422 2.166926 17 H 5.260372 5.948567 2.165892 2.257857 2.883860 18 H 3.850677 4.727155 2.167188 2.888422 2.253083 19 C 1.496799 2.267922 3.509327 4.442470 2.679270 20 C 2.306097 3.380496 3.968169 4.982625 3.504431 21 O 2.510267 2.931116 3.770278 4.488831 2.778851 22 O 3.507123 4.566534 4.577270 5.490306 4.209288 23 O 2.363237 3.389198 3.588060 4.482034 2.776558 16 17 18 19 20 16 C 0.000000 17 H 1.121394 0.000000 18 H 1.125515 1.799829 0.000000 19 C 3.969707 4.981387 3.502351 0.000000 20 C 3.502740 4.431319 2.668723 2.274009 0.000000 21 O 4.578892 5.489756 4.208702 1.218888 3.405399 22 O 3.765094 4.478828 2.771343 3.403445 1.216315 23 O 3.586081 4.476369 2.772263 1.413857 1.413320 21 22 23 21 O 0.000000 22 O 4.444813 0.000000 23 O 2.241947 2.240077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976794 0.6641290 0.5626829 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0430849608 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000824 0.000019 -0.000168 Rot= 1.000000 0.000027 0.000162 -0.000014 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.934382776595E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258975 -0.000180651 0.002301299 2 1 -0.000362733 -0.000269026 -0.001242689 3 6 -0.001614202 -0.000349603 -0.001919025 4 1 0.000549482 -0.000346384 0.001049112 5 6 -0.001074420 -0.000282991 -0.000479160 6 1 0.000151993 0.000651098 -0.000167918 7 6 -0.000074442 0.001149503 0.000861806 8 1 0.000143199 -0.000672018 -0.000168820 9 6 0.002286394 0.000247600 0.002299886 10 1 -0.000024856 -0.000235419 0.000310480 11 6 0.003010503 0.001474599 0.000280661 12 1 -0.000531126 -0.000615610 -0.000177468 13 6 -0.000478563 0.000224940 -0.000018652 14 1 -0.000184122 -0.000081678 0.000486704 15 1 0.000982670 -0.000236749 -0.000130601 16 6 -0.001002713 -0.000617067 -0.001475088 17 1 -0.000746988 0.000672483 0.002285456 18 1 0.001480456 0.000338087 -0.000154715 19 6 0.001508524 -0.001500812 0.004090013 20 6 0.000663898 -0.003578485 -0.000635226 21 8 -0.000851945 0.003617021 -0.001898551 22 8 -0.000160388 0.001178098 0.000234386 23 8 -0.003411645 -0.000586936 -0.005731889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005731889 RMS 0.001497216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000056110 at pt 35 Maximum DWI gradient std dev = 1.061477140 at pt 52 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25712 NET REACTION COORDINATE UP TO THIS POINT = 12.34687 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591672 -0.725069 -0.514861 2 1 0 -3.121212 -1.232456 -1.336320 3 6 0 -2.593100 0.722955 -0.516655 4 1 0 -3.126002 1.229783 -1.331961 5 6 0 -1.987479 -1.408376 0.469522 6 1 0 -1.991750 -2.507545 0.489677 7 6 0 -1.990032 1.409942 0.468167 8 1 0 -1.998040 2.509513 0.487507 9 6 0 0.941171 0.674328 -1.629210 10 1 0 0.556431 1.380038 -2.366650 11 6 0 0.941360 -0.673895 -1.631047 12 1 0 0.554193 -1.379674 -2.367388 13 6 0 -1.271971 -0.759483 1.594068 14 1 0 -1.721192 -1.126733 2.562157 15 1 0 -0.201534 -1.125248 1.581083 16 6 0 -1.270050 0.762380 1.590854 17 1 0 -1.711671 1.135394 2.561262 18 1 0 -0.197806 1.124835 1.568586 19 6 0 1.613492 -1.137071 -0.375866 20 6 0 1.614740 1.135877 -0.377356 21 8 0 1.871348 -2.222346 0.111127 22 8 0 1.872204 2.221261 0.108863 23 8 0 2.017783 -0.000677 0.345664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101203 0.000000 3 C 1.448026 2.185037 0.000000 4 H 2.185088 2.462248 1.097991 0.000000 5 C 1.342001 2.139477 2.425262 3.391380 0.000000 6 H 2.132187 2.497158 3.436635 4.309584 1.099362 7 C 2.426229 3.393819 1.343695 2.136199 2.818320 8 H 3.437974 4.311635 2.134064 2.494088 3.917945 9 C 3.959933 4.497173 3.705566 4.115675 4.161649 10 H 4.215585 4.627285 3.711306 3.827985 4.721293 11 C 3.705510 4.111367 3.960488 4.500763 3.678308 12 H 3.709021 3.820128 4.213279 4.628738 3.809065 13 C 2.488047 3.497223 2.897958 3.994529 1.482437 14 H 3.222903 4.143592 3.696032 4.763487 2.128228 15 H 3.204042 4.128832 3.679124 4.752317 2.122577 16 C 2.897106 3.996814 2.488697 3.493690 2.546424 17 H 3.701116 4.773329 3.228095 4.143239 3.304878 18 H 3.673348 4.747799 3.201120 4.122926 3.290597 19 C 4.227584 4.832079 4.601623 5.383207 3.708811 20 C 4.601732 5.381250 4.230346 4.836809 4.490703 21 O 4.748920 5.291563 5.385184 6.242852 3.959992 22 O 5.384802 6.241067 4.751330 5.295382 5.310508 23 O 4.744715 5.545774 4.746312 5.548601 4.247244 6 7 8 9 10 6 H 0.000000 7 C 3.917547 0.000000 8 H 5.017063 1.099770 0.000000 9 C 4.818301 3.678596 4.060463 0.000000 10 H 5.455743 3.810716 3.993400 1.090811 0.000000 11 C 4.057447 4.164388 4.823113 1.348224 2.215383 12 H 3.989579 4.721802 5.458030 2.216660 2.759713 13 C 2.189403 2.547484 3.526753 4.164533 4.858795 14 H 2.504999 3.300271 4.195605 5.282003 5.980351 15 H 2.511332 3.296134 4.199384 3.853600 4.736620 16 C 3.525033 1.482611 2.190848 3.907182 4.402201 17 H 4.200110 2.129298 2.504130 4.980985 5.430328 18 H 4.192429 2.122329 2.515334 3.424343 4.014982 19 C 3.952864 4.492778 5.204436 2.303053 3.378822 20 C 5.199331 3.712735 3.960687 1.494611 2.266478 21 O 3.892064 5.313309 6.124077 3.504957 4.565694 22 O 6.118560 3.962854 3.899391 2.506137 2.926957 23 O 4.730907 4.250580 4.737932 2.348372 3.376176 11 12 13 14 15 11 C 0.000000 12 H 1.090972 0.000000 13 C 3.912483 4.405978 0.000000 14 H 4.987705 5.435234 1.128657 0.000000 15 H 3.439143 4.028186 1.131277 1.808831 0.000000 16 C 4.163396 4.856330 1.521868 2.171567 2.169093 17 H 5.280867 5.979239 2.172409 2.262147 2.889943 18 H 3.843276 4.725458 2.169132 2.894381 2.250120 19 C 1.497255 2.268728 3.514129 4.444345 2.669102 20 C 2.302272 3.378311 3.976431 4.988846 3.499574 21 O 2.509532 2.930534 3.770880 4.484892 2.767893 22 O 3.503667 4.564614 4.580012 5.490010 4.203206 23 O 2.349317 3.377036 3.599553 4.490075 2.777820 16 17 18 19 20 16 C 0.000000 17 H 1.129540 0.000000 18 H 1.132067 1.810333 0.000000 19 C 3.973754 4.984730 3.489687 0.000000 20 C 3.512174 4.438524 2.659349 2.272950 0.000000 21 O 4.578926 5.487769 4.196332 1.217158 3.403253 22 O 3.768076 4.476331 2.760052 3.402983 1.216862 23 O 3.597583 4.484235 2.769684 1.405507 1.406043 21 22 23 21 O 0.000000 22 O 4.443608 0.000000 23 O 2.238809 2.239258 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0987070 0.6598535 0.5595177 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7687793558 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000315 0.000143 -0.000590 Rot= 1.000000 0.000065 -0.000296 -0.000003 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.935382143581E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001419421 0.000317060 -0.000439219 2 1 0.000584338 0.000202379 0.000548109 3 6 -0.000035616 0.000382915 0.003168364 4 1 -0.000337961 0.000442795 -0.001289679 5 6 0.000231455 0.001114977 0.001033813 6 1 -0.000122500 -0.001510294 0.000147566 7 6 -0.000404097 -0.002393012 -0.000213977 8 1 -0.000091462 0.001091311 0.000158077 9 6 0.000475100 0.001093228 -0.003652865 10 1 -0.000525781 -0.000134185 0.000408543 11 6 0.000578644 -0.001981784 -0.001730950 12 1 -0.000306077 0.000327874 0.000474445 13 6 0.000682147 -0.000625887 0.001317223 14 1 0.000781747 0.000589960 -0.002365103 15 1 -0.001890170 0.000545570 0.000147386 16 6 0.001006375 0.001272048 0.001558564 17 1 0.001017558 -0.000819809 -0.002878581 18 1 -0.002301140 -0.000611287 0.000265866 19 6 -0.000195462 -0.002349889 -0.002957232 20 6 -0.000121902 0.002224310 -0.001629494 21 8 -0.000273882 0.000280384 0.000194526 22 8 0.000147967 0.000356547 0.000659598 23 8 0.002520140 0.000184787 0.007075021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007075021 RMS 0.001536394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000073903 at pt 360 Maximum DWI gradient std dev = 1.458634848 at pt 322 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23770 NET REACTION COORDINATE UP TO THIS POINT = 12.58457 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598451 -0.724059 -0.508484 2 1 0 -3.130050 -1.230614 -1.328684 3 6 0 -2.600965 0.723699 -0.507181 4 1 0 -3.140611 1.230927 -1.319568 5 6 0 -1.988877 -1.408198 0.472432 6 1 0 -2.002410 -2.511636 0.498110 7 6 0 -1.990243 1.408634 0.471587 8 1 0 -2.003879 2.510958 0.494784 9 6 0 0.955831 0.673665 -1.644021 10 1 0 0.573867 1.378774 -2.382205 11 6 0 0.955190 -0.676142 -1.642722 12 1 0 0.572404 -1.382734 -2.380265 13 6 0 -1.270089 -0.759327 1.594454 14 1 0 -1.722580 -1.124550 2.553599 15 1 0 -0.205389 -1.126676 1.582944 16 6 0 -1.266329 0.762421 1.591390 17 1 0 -1.707114 1.135109 2.555902 18 1 0 -0.199173 1.123878 1.569487 19 6 0 1.616295 -1.137899 -0.380785 20 6 0 1.616437 1.136155 -0.382204 21 8 0 1.876202 -2.221566 0.101779 22 8 0 1.868061 2.222253 0.108149 23 8 0 2.004101 -0.000290 0.364699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100874 0.000000 3 C 1.447761 2.184980 0.000000 4 H 2.184894 2.461580 1.099304 0.000000 5 C 1.342321 2.139587 2.424722 3.391568 0.000000 6 H 2.136336 2.499953 3.440388 4.313494 1.103820 7 C 2.424631 3.392015 1.341679 2.136156 2.816832 8 H 3.438807 4.311920 2.134183 2.494496 3.919248 9 C 3.984470 4.518865 3.734395 4.146884 4.181487 10 H 4.242208 4.651646 3.744916 3.866316 4.741710 11 C 3.730571 4.134640 3.986885 4.529561 3.698285 12 H 3.740553 3.851900 4.244500 4.662915 3.833887 13 C 2.487597 3.496613 2.896113 3.993931 1.482100 14 H 3.209969 4.130901 3.681842 4.749790 2.117221 15 H 3.203579 4.128198 3.678490 4.753776 2.119745 16 C 2.897179 3.996558 2.487319 3.493724 2.546709 17 H 3.693433 4.765648 3.217251 4.133202 3.299794 18 H 3.672787 4.746900 3.200202 4.124336 3.289069 19 C 4.236939 4.840961 4.611595 5.396369 3.714607 20 C 4.608864 5.387631 4.239366 4.849447 4.494711 21 O 4.757885 5.300072 5.393556 6.253666 3.967088 22 O 5.386160 6.242427 4.753576 5.301688 5.309317 23 O 4.740229 5.544434 4.742464 5.551640 4.235290 6 7 8 9 10 6 H 0.000000 7 C 3.920379 0.000000 8 H 5.022595 1.102652 0.000000 9 C 4.846242 3.700720 4.087788 0.000000 10 H 5.483494 3.836623 4.025379 1.089949 0.000000 11 C 4.086514 4.182364 4.845887 1.349808 2.216962 12 H 4.023572 4.742568 5.483062 2.217622 2.761508 13 C 2.192909 2.545488 3.527391 4.182811 4.877034 14 H 2.495466 3.289900 4.187453 5.294099 5.991866 15 H 2.514809 3.293723 4.201313 3.873366 4.754673 16 C 3.529380 1.481757 2.191782 3.926036 4.422179 17 H 4.197673 2.121167 2.495844 4.994353 5.444919 18 H 4.197198 2.120000 2.517129 3.444323 4.034653 19 C 3.969211 4.496497 5.214061 2.305156 3.380234 20 C 5.213194 3.716362 3.970627 1.497492 2.268440 21 O 3.909584 5.316437 6.132394 3.503893 4.563847 22 O 6.127179 3.959870 3.901890 2.510057 2.930573 23 O 4.730411 4.236894 4.731510 2.363904 3.390113 11 12 13 14 15 11 C 0.000000 12 H 1.090764 0.000000 13 C 3.929134 4.425134 0.000000 14 H 4.998063 5.447626 1.121648 0.000000 15 H 3.457578 4.046919 1.126349 1.801122 0.000000 16 C 4.179006 4.874082 1.521756 2.166718 2.166644 17 H 5.291213 5.991784 2.168931 2.259713 2.884006 18 H 3.858874 4.741199 2.166551 2.888715 2.250602 19 C 1.497586 2.268826 3.517968 4.445095 2.678599 20 C 2.304468 3.380392 3.978952 4.987861 3.507315 21 O 2.505969 2.926443 3.776952 4.490667 2.779507 22 O 3.507075 4.568026 4.576779 5.483978 4.205893 23 O 2.363626 3.390536 3.578932 4.465803 2.763098 16 17 18 19 20 16 C 0.000000 17 H 1.124042 0.000000 18 H 1.126921 1.801951 0.000000 19 C 3.976205 4.983547 3.495014 0.000000 20 C 3.513558 4.436041 2.665650 2.274054 0.000000 21 O 4.582425 5.489092 4.201588 1.214394 3.402353 22 O 3.762381 4.467130 2.759600 3.404859 1.217937 23 O 3.575221 4.456861 2.751306 1.414318 1.414091 21 22 23 21 O 0.000000 22 O 4.443831 0.000000 23 O 2.240436 2.241433 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0968647 0.6578701 0.5585178 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.4796289109 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000473 -0.000025 -0.000286 Rot= 1.000000 -0.000226 -0.000253 -0.000110 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.937053857970E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906215 -0.000540975 -0.000092572 2 1 0.000368921 0.000129488 0.000483647 3 6 -0.001077227 -0.000297069 0.000223393 4 1 0.000014681 0.000149026 -0.000641317 5 6 -0.000955510 -0.001362431 0.000200909 6 1 0.000370902 0.001522281 -0.000237975 7 6 -0.000437313 0.001343018 0.001034748 8 1 0.000237816 -0.000660779 -0.000046137 9 6 0.002546363 -0.001762869 0.000791254 10 1 -0.000383765 0.000195582 0.000065041 11 6 0.001989233 0.001618535 0.000242714 12 1 -0.000220934 0.000196178 0.000435647 13 6 -0.000433884 0.000489890 -0.001628596 14 1 -0.000708939 -0.000631858 0.001967493 15 1 0.001050975 -0.000252073 0.000000468 16 6 -0.000176252 -0.000244371 -0.000625566 17 1 -0.000300233 0.000119992 0.000480524 18 1 0.000766658 0.000237207 -0.000034509 19 6 0.000232763 0.006587953 -0.000574819 20 6 0.000956638 -0.000454761 0.003185591 21 8 0.000876482 -0.004887385 0.002350576 22 8 -0.000412914 -0.001787990 -0.001142429 23 8 -0.003398246 0.000293413 -0.006438084 ------------------------------------------------------------------- Cartesian Forces: Max 0.006587953 RMS 0.001628191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000053632 at pt 59 Maximum DWI gradient std dev = 1.146653807 at pt 62 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25408 NET REACTION COORDINATE UP TO THIS POINT = 12.83865 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610129 -0.724287 -0.502160 2 1 0 -3.151664 -1.232816 -1.310772 3 6 0 -2.612793 0.724047 -0.500723 4 1 0 -3.155490 1.229277 -1.316043 5 6 0 -1.996746 -1.409230 0.476092 6 1 0 -2.006494 -2.509640 0.499596 7 6 0 -1.998345 1.409204 0.476369 8 1 0 -2.012565 2.510893 0.502955 9 6 0 0.972946 0.674252 -1.649495 10 1 0 0.600073 1.381237 -2.392413 11 6 0 0.974094 -0.673961 -1.651049 12 1 0 0.601916 -1.378764 -2.394882 13 6 0 -1.271640 -0.760423 1.593281 14 1 0 -1.716661 -1.127040 2.559767 15 1 0 -0.205806 -1.127862 1.575340 16 6 0 -1.267496 0.761240 1.590636 17 1 0 -1.703341 1.133218 2.556301 18 1 0 -0.200714 1.122584 1.563364 19 6 0 1.624424 -1.135803 -0.385861 20 6 0 1.619490 1.137163 -0.379507 21 8 0 1.867879 -2.224157 0.114072 22 8 0 1.869501 2.221311 0.110439 23 8 0 2.009872 0.000058 0.348192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098051 0.000000 3 C 1.448336 2.185377 0.000000 4 H 2.185460 2.462101 1.102055 0.000000 5 C 1.342521 2.134910 2.425809 3.393546 0.000000 6 H 2.134333 2.493818 3.438745 4.312336 1.100705 7 C 2.425610 3.391797 1.342273 2.141051 2.818434 8 H 3.440018 4.313062 2.135524 2.501514 3.920247 9 C 4.013815 4.556758 3.765592 4.178903 4.204531 10 H 4.279215 4.698803 3.785882 3.909721 4.770586 11 C 3.764190 4.177317 4.017889 4.559386 3.727095 12 H 3.785230 3.909726 4.282990 4.699347 3.872526 13 C 2.486711 3.491585 2.896065 3.996494 1.481499 14 H 3.214948 4.129345 3.687299 4.758610 2.121268 15 H 3.203068 4.125377 3.678748 4.755716 2.120136 16 C 2.896419 3.993058 2.486963 3.497479 2.546557 17 H 3.691445 4.759202 3.215574 4.136788 3.298090 18 H 3.671866 4.745173 3.199595 4.127114 3.289068 19 C 4.256091 4.865787 4.628849 5.413541 3.732372 20 C 4.622738 5.408138 4.254125 4.866828 4.504811 21 O 4.762553 5.311191 5.398732 6.261443 3.966168 22 O 5.396194 6.258029 4.765111 5.316909 5.316238 23 O 4.753123 5.559999 4.755402 5.564317 4.249169 6 7 8 9 10 6 H 0.000000 7 C 3.918922 0.000000 8 H 5.020538 1.102101 0.000000 9 C 4.861360 3.726663 4.113340 0.000000 10 H 5.504256 3.870719 4.060191 1.091233 0.000000 11 C 4.108393 4.207240 4.868588 1.348214 2.216608 12 H 4.057177 4.772651 5.510208 2.215431 2.760002 13 C 2.189959 2.546149 3.526937 4.196672 4.896506 14 H 2.497977 3.294303 4.189581 5.310040 6.015214 15 H 2.511774 3.295093 4.201776 3.877709 4.763200 16 C 3.526350 1.481752 2.190767 3.940253 4.442622 17 H 4.194324 2.118800 2.491954 5.006184 5.464155 18 H 4.193506 2.120185 2.516877 3.449774 4.044296 19 C 3.981837 4.510538 5.226478 2.301628 3.378022 20 C 5.217255 3.727634 3.982172 1.498390 2.269487 21 O 3.903959 5.317919 6.134311 3.508824 4.570412 22 O 6.128350 3.969087 3.912590 2.508898 2.929410 23 O 4.738428 4.250638 4.744285 2.349575 3.377292 11 12 13 14 15 11 C 0.000000 12 H 1.090207 0.000000 13 C 3.946704 4.449494 0.000000 14 H 5.017610 5.476103 1.125409 0.000000 15 H 3.465223 4.059313 1.127535 1.803269 0.000000 16 C 4.194406 4.894759 1.521671 2.169462 2.167055 17 H 5.304370 6.011528 2.167867 2.260301 2.883986 18 H 3.865255 4.750648 2.166446 2.889934 2.250483 19 C 1.495636 2.267315 3.527762 4.454172 2.682557 20 C 2.305108 3.380396 3.981376 4.989574 3.504778 21 O 2.513486 2.934655 3.766585 4.475938 2.763574 22 O 3.505310 4.565517 4.577808 5.483723 4.203545 23 O 2.350341 3.377564 3.591226 4.477551 2.772603 16 17 18 19 20 16 C 0.000000 17 H 1.122870 0.000000 18 H 1.126648 1.801089 0.000000 19 C 3.983530 4.987864 3.497273 0.000000 20 C 3.515319 4.433981 2.662349 2.272980 0.000000 21 O 4.574212 5.476319 4.192875 1.222178 3.406434 22 O 3.763448 4.464458 2.757532 3.402439 1.215702 23 O 3.586671 4.466291 2.761051 1.406266 1.405330 21 22 23 21 O 0.000000 22 O 4.445470 0.000000 23 O 2.241006 2.238347 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970019 0.6542767 0.5557530 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2022650016 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000706 -0.000189 0.000017 Rot= 1.000000 0.000018 -0.000125 0.000083 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.937813935700E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678552 0.000453179 0.001878814 2 1 -0.000282328 -0.000364765 -0.001402427 3 6 -0.001378057 0.000150826 -0.000719869 4 1 0.000909810 -0.000399901 0.001041763 5 6 -0.000498907 0.000770060 0.000023439 6 1 0.000089264 -0.000559032 -0.000091886 7 6 -0.000783733 0.000374457 -0.000075524 8 1 0.000167785 -0.000377363 -0.000244061 9 6 0.000525849 0.002259346 -0.001435441 10 1 -0.000316210 -0.000425635 0.000626418 11 6 0.001458052 -0.001152597 -0.001868213 12 1 -0.000489024 -0.000121121 0.000108947 13 6 -0.000028246 -0.000141860 0.000459123 14 1 0.000024746 0.000112292 -0.000184006 15 1 0.000386477 -0.000060704 -0.000004249 16 6 -0.000356089 -0.000575883 -0.000850466 17 1 -0.000480424 0.000324565 0.001266619 18 1 0.000896397 0.000288429 -0.000089323 19 6 0.000976511 -0.010996612 0.003451792 20 6 -0.000693316 -0.000468785 -0.005290603 21 8 -0.001935454 0.009732380 -0.004643679 22 8 0.000165685 0.002369824 0.001537719 23 8 0.002319765 -0.001191100 0.006505111 ------------------------------------------------------------------- Cartesian Forces: Max 0.010996612 RMS 0.002323361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000070350 at pt 96 Maximum DWI gradient std dev = 1.414945075 at pt 273 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24883 NET REACTION COORDINATE UP TO THIS POINT = 13.08747 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374339 -0.693432 -0.658227 2 1 0 -2.989534 -1.257410 -1.373996 3 6 0 -2.374331 0.693517 -0.658203 4 1 0 -2.989535 1.257526 -1.373942 5 6 0 -1.418769 -1.351545 0.133742 6 1 0 -1.274820 -2.440309 0.035889 7 6 0 -1.418748 1.351600 0.133756 8 1 0 -1.274821 2.440370 0.035935 9 6 0 0.214124 0.711692 -1.079883 10 1 0 -0.116088 1.340885 -1.911516 11 6 0 0.214078 -0.711650 -1.079908 12 1 0 -0.116188 -1.340767 -1.911574 13 6 0 -1.031053 -0.761087 1.446877 14 1 0 -1.761362 -1.131893 2.219053 15 1 0 -0.020976 -1.145327 1.756872 16 6 0 -1.030970 0.761128 1.446857 17 1 0 -1.761120 1.132042 2.219128 18 1 0 -0.020807 1.145251 1.756721 19 6 0 1.359173 -1.139833 -0.231169 20 6 0 1.359254 1.139781 -0.231156 21 8 0 1.821230 -2.218617 0.105638 22 8 0 1.821419 2.218522 0.105642 23 8 0 2.011690 -0.000057 0.280365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099483 0.000000 3 C 1.386949 2.167245 0.000000 4 H 2.167245 2.514936 1.099484 0.000000 5 C 1.404792 2.179321 2.392186 3.398186 0.000000 6 H 2.177687 2.515407 3.392868 4.312987 1.102590 7 C 2.392185 3.398179 1.404781 2.179306 2.703145 8 H 3.392863 4.312972 2.177669 2.515376 3.795906 9 C 2.975283 3.771908 2.622640 3.263102 2.897615 10 H 3.287685 3.911107 2.662619 2.924488 3.623429 11 C 2.622603 3.263047 2.975263 3.771902 2.132745 12 H 2.662549 2.924390 3.287622 3.911048 2.424903 13 C 2.498091 3.469771 2.889919 3.983399 1.491069 14 H 2.974345 3.799232 3.462146 4.486351 2.124649 15 H 3.402239 4.315928 3.840861 4.938425 2.151953 16 C 2.889941 3.983426 2.498092 3.469768 2.517547 17 H 3.462306 4.486538 2.974452 3.799329 3.261018 18 H 3.840813 4.938372 3.402205 4.315901 3.289734 19 C 3.784279 4.497904 4.181218 5.095539 2.809795 20 C 4.181241 5.095544 3.784333 4.497976 3.749302 21 O 4.529070 5.124128 5.163981 6.116877 3.354131 22 O 5.164044 6.116919 4.529173 5.124251 4.821305 23 O 4.538609 5.415727 4.538627 5.415763 3.689996 6 7 8 9 10 6 H 0.000000 7 C 3.795902 0.000000 8 H 4.880679 1.102590 0.000000 9 C 3.660193 2.132762 2.539751 0.000000 10 H 4.408228 2.424908 2.518749 1.093864 0.000000 11 C 2.539701 2.897603 3.660213 1.423342 2.239081 12 H 2.518737 3.623380 4.408199 2.239063 2.681652 13 C 2.206829 2.517547 3.507066 3.178689 4.066233 14 H 2.591308 3.260918 4.214711 4.264309 5.087549 15 H 2.492164 3.289821 4.170249 3.398672 4.432535 16 C 3.507063 1.491061 2.206812 2.817289 3.528710 17 H 4.214820 2.124664 2.591244 3.868043 4.451064 18 H 4.170138 2.151938 2.492186 2.879147 3.674686 19 C 2.949658 3.749301 4.452766 2.336578 3.339749 20 C 4.452719 2.809862 2.949783 1.488261 2.245148 21 O 3.104761 4.821276 5.594332 3.546119 4.526827 22 O 5.594306 3.354255 3.104960 2.501879 2.931400 23 O 4.100701 3.690038 4.100803 2.363917 3.336152 11 12 13 14 15 11 C 0.000000 12 H 1.093861 0.000000 13 C 2.817346 3.528768 0.000000 14 H 3.868088 4.451101 1.125657 0.000000 15 H 2.879348 3.674882 1.124274 1.800759 0.000000 16 C 3.178641 4.066183 1.522215 2.171011 2.179626 17 H 4.264299 5.087562 2.171015 2.263935 2.903135 18 H 3.398488 4.432355 2.179616 2.903217 2.290579 19 C 1.488268 2.245179 2.944906 3.967542 2.420155 20 C 2.336580 3.339738 3.484632 4.571900 3.328514 21 O 2.501880 2.931442 3.472583 4.299122 2.696710 22 O 3.546122 4.526811 4.337462 5.341170 4.175699 23 O 2.363920 3.336160 3.346372 4.390385 2.761059 16 17 18 19 20 16 C 0.000000 17 H 1.125655 0.000000 18 H 1.124276 1.800746 0.000000 19 C 3.484567 4.571827 3.328312 0.000000 20 C 2.944873 3.967453 2.419970 2.279613 0.000000 21 O 4.337371 5.341066 4.175498 1.220946 3.406712 22 O 3.472603 4.299052 2.696621 3.406707 1.220947 23 O 3.346324 4.390279 2.760870 1.409444 1.409452 21 22 23 21 O 0.000000 22 O 4.437138 0.000000 23 O 2.233565 2.233567 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225157 0.8831421 0.6764582 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7807296028 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.005468 0.000168 -0.001851 Rot= 0.999999 -0.000078 0.001288 -0.000004 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513509738271E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001882721 0.002710509 -0.001651079 2 1 -0.000449728 -0.000105684 0.000559624 3 6 -0.001889189 -0.002714504 -0.001658261 4 1 -0.000449897 0.000105118 0.000558933 5 6 0.010343115 0.002200699 -0.004931792 6 1 0.000010826 0.000091157 -0.000073520 7 6 0.010346988 -0.002193940 -0.004927062 8 1 0.000012752 -0.000090389 -0.000075055 9 6 -0.008075807 0.004812902 0.006983370 10 1 0.000841531 -0.000570206 -0.000242753 11 6 -0.008071958 -0.004809349 0.006988567 12 1 0.000843420 0.000566977 -0.000242670 13 6 -0.000222070 -0.000070904 0.000148831 14 1 -0.000142562 -0.000057872 -0.000205180 15 1 -0.000057133 0.000039621 0.000182453 16 6 -0.000216264 0.000067831 0.000155745 17 1 -0.000144750 0.000057350 -0.000206200 18 1 -0.000057519 -0.000038638 0.000184738 19 6 -0.000336353 -0.000050845 -0.000186345 20 6 -0.000329987 0.000049084 -0.000182799 21 8 0.000205390 0.000233790 -0.000069867 22 8 0.000204099 -0.000235416 -0.000069824 23 8 -0.000482182 0.000002711 -0.001039851 ------------------------------------------------------------------- Cartesian Forces: Max 0.010346988 RMS 0.002897563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007149 at pt 50 Maximum DWI gradient std dev = 0.054439271 at pt 4 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377296 -0.688672 -0.660784 2 1 0 -2.999470 -1.260376 -1.364154 3 6 0 -2.377289 0.688756 -0.660764 4 1 0 -2.999470 1.260485 -1.364108 5 6 0 -1.401910 -1.347787 0.125575 6 1 0 -1.274291 -2.439613 0.034270 7 6 0 -1.401886 1.347847 0.125591 8 1 0 -1.274268 2.439673 0.034300 9 6 0 0.201083 0.718774 -1.067859 10 1 0 -0.101564 1.334184 -1.921823 11 6 0 0.201040 -0.718730 -1.067880 12 1 0 -0.101641 -1.334090 -1.921869 13 6 0 -1.031393 -0.761162 1.447100 14 1 0 -1.764469 -1.133248 2.215191 15 1 0 -0.021818 -1.144563 1.760644 16 6 0 -1.031308 0.761202 1.447087 17 1 0 -1.764256 1.133384 2.215254 18 1 0 -0.021659 1.144495 1.760527 19 6 0 1.358517 -1.139805 -0.231628 20 6 0 1.358602 1.139751 -0.231614 21 8 0 1.821542 -2.218419 0.105598 22 8 0 1.821730 2.218324 0.105603 23 8 0 2.011116 -0.000055 0.279109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099398 0.000000 3 C 1.377428 2.163558 0.000000 4 H 2.163557 2.520861 1.099398 0.000000 5 C 1.415687 2.186123 2.391067 3.402123 0.000000 6 H 2.183005 2.514444 3.389154 4.315371 1.103044 7 C 2.391071 3.402123 1.415686 2.186118 2.695634 8 H 3.389152 4.315363 2.182998 2.514429 3.790709 9 C 2.965577 3.774701 2.610485 3.259564 2.874812 10 H 3.295622 3.929453 2.680629 2.952006 3.616035 11 C 2.610449 3.259513 2.965559 3.774693 2.095112 12 H 2.680580 2.951931 3.295584 3.929419 2.425472 13 C 2.501976 3.467808 2.890812 3.982874 1.492595 14 H 2.973960 3.788549 3.459244 4.479573 2.131660 15 H 3.408728 4.317892 3.843504 4.941129 2.149280 16 C 2.890836 3.982903 2.501989 3.467819 2.516262 17 H 3.459379 4.479733 2.974052 3.788634 3.264087 18 H 3.843471 4.941093 3.408715 4.317888 3.284757 19 C 3.787347 4.504354 4.181393 5.102545 2.791202 20 C 4.181417 5.102553 3.787406 4.504433 3.733075 21 O 4.534061 5.130320 5.164220 6.124131 3.339018 22 O 5.164280 6.124174 4.534165 5.130446 4.807223 23 O 4.540457 5.421687 4.540476 5.421725 3.672696 6 7 8 9 10 6 H 0.000000 7 C 3.790708 0.000000 8 H 4.879286 1.103044 0.000000 9 C 3.656066 2.095129 2.520498 0.000000 10 H 4.409437 2.425475 2.534514 1.095253 0.000000 11 C 2.520471 2.874801 3.656070 1.437504 2.243935 12 H 2.534515 3.616008 4.409415 2.243931 2.668274 13 C 2.207325 2.516262 3.507184 3.167685 4.074887 14 H 2.589070 3.264005 4.214540 4.251094 5.095916 15 H 2.495238 3.284828 4.170809 3.394428 4.439720 16 C 3.507179 1.492593 2.207321 2.800990 3.541510 17 H 4.214625 2.131666 2.589023 3.848804 4.463213 18 H 4.170717 2.149277 2.495271 2.868906 3.688098 19 C 2.948200 3.733074 4.451398 2.343768 3.333050 20 C 4.451367 2.791270 2.948307 1.488750 2.242029 21 O 3.104545 4.807197 5.593474 3.553870 4.519930 22 O 5.593461 3.339136 3.104720 2.500432 2.931078 23 O 4.099425 3.672736 4.099507 2.367965 3.329822 11 12 13 14 15 11 C 0.000000 12 H 1.095254 0.000000 13 C 2.801038 3.541559 0.000000 14 H 3.848845 4.463250 1.125083 0.000000 15 H 2.869067 3.688251 1.124521 1.800993 0.000000 16 C 3.167639 4.074849 1.522364 2.171738 2.179295 17 H 4.251080 5.095930 2.171740 2.266632 2.903756 18 H 3.394273 4.439575 2.179296 2.903828 2.289058 19 C 1.488750 2.242035 2.945024 3.967368 2.423736 20 C 2.343767 3.333041 3.484771 4.572412 3.330577 21 O 2.500429 2.931091 3.473106 4.299704 2.700059 22 O 3.553869 4.519916 4.337887 5.342679 4.176941 23 O 2.367962 3.329819 3.346691 4.391763 2.763632 16 17 18 19 20 16 C 0.000000 17 H 1.125083 0.000000 18 H 1.124522 1.800984 0.000000 19 C 3.484706 4.572344 3.330404 0.000000 20 C 2.944997 3.967296 2.423586 2.279556 0.000000 21 O 4.337797 5.342581 4.176766 1.221279 3.406660 22 O 3.473127 4.299653 2.699994 3.406658 1.221279 23 O 3.346644 4.391670 2.763470 1.409172 1.409174 21 22 23 21 O 0.000000 22 O 4.436743 0.000000 23 O 2.233200 2.233199 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2248110 0.8852933 0.6773980 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9854684043 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= 0.000024 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.541874681342E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003341413 0.004170335 -0.002979857 2 1 -0.000916584 -0.000225014 0.001162873 3 6 -0.003340939 -0.004169942 -0.002980940 4 1 -0.000916445 0.000224993 0.001162527 5 6 0.020284851 0.004629767 -0.010353982 6 1 0.000012863 0.000232230 -0.000142286 7 6 0.020286511 -0.004629301 -0.010353106 8 1 0.000013591 -0.000231871 -0.000142611 9 6 -0.016163598 0.008886623 0.014044964 10 1 0.001567183 -0.001135998 -0.000377691 11 6 -0.016163281 -0.008886678 0.014046364 12 1 0.001567590 0.001135373 -0.000377236 13 6 -0.000364481 -0.000114588 0.000192017 14 1 -0.000301932 -0.000136840 -0.000445514 15 1 -0.000116727 0.000092766 0.000387728 16 6 -0.000365901 0.000114400 0.000194941 17 1 -0.000302784 0.000136304 -0.000445880 18 1 -0.000117313 -0.000092579 0.000388756 19 6 -0.000647667 -0.000164002 -0.000224547 20 6 -0.000647544 0.000163750 -0.000225368 21 8 0.000457006 0.000515860 -0.000175229 22 8 0.000456144 -0.000516048 -0.000174960 23 8 -0.000939132 0.000000459 -0.002180965 ------------------------------------------------------------------- Cartesian Forces: Max 0.020286511 RMS 0.005712373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009693 at pt 41 Maximum DWI gradient std dev = 0.037453553 at pt 55 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53065 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380060 -0.684795 -0.663210 2 1 0 -3.009767 -1.263555 -1.353478 3 6 0 -2.380053 0.684880 -0.663191 4 1 0 -3.009765 1.263664 -1.353434 5 6 0 -1.385038 -1.343933 0.117029 6 1 0 -1.273884 -2.438589 0.032817 7 6 0 -1.385013 1.343994 0.117046 8 1 0 -1.273855 2.438650 0.032846 9 6 0 0.187868 0.725720 -1.055752 10 1 0 -0.088183 1.326616 -1.930082 11 6 0 0.187824 -0.725677 -1.055771 12 1 0 -0.088257 -1.326527 -1.930124 13 6 0 -1.031682 -0.761226 1.447159 14 1 0 -1.767761 -1.134754 2.210754 15 1 0 -0.022779 -1.143711 1.764572 16 6 0 -1.031599 0.761265 1.447148 17 1 0 -1.767555 1.134886 2.210815 18 1 0 -0.022624 1.143645 1.764463 19 6 0 1.357896 -1.139818 -0.231830 20 6 0 1.357981 1.139764 -0.231817 21 8 0 1.821879 -2.218172 0.105505 22 8 0 1.822066 2.218077 0.105510 23 8 0 2.010569 -0.000055 0.277742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099074 0.000000 3 C 1.369676 2.160888 0.000000 4 H 2.160887 2.527219 1.099074 0.000000 5 C 1.425940 2.192851 2.390582 3.406107 0.000000 6 H 2.187206 2.513128 3.385868 4.317598 1.103503 7 C 2.390586 3.406108 1.425939 2.192848 2.687927 8 H 3.385867 4.317592 2.187201 2.513115 3.785153 9 C 2.955993 3.777661 2.598073 3.256202 2.851826 10 H 3.302036 3.946785 2.696202 2.978612 3.606152 11 C 2.598038 3.256153 2.955974 3.777652 2.057085 12 H 2.696155 2.978541 3.302001 3.946754 2.423382 13 C 2.505518 3.465360 2.891868 3.981999 1.494541 14 H 2.972716 3.776627 3.456230 4.471959 2.138671 15 H 3.414895 4.319572 3.846365 4.943633 2.147146 16 C 2.891893 3.982028 2.505532 3.465373 2.515153 17 H 3.456360 4.472113 2.972804 3.776710 3.267231 18 H 3.846335 4.943601 3.414885 4.319572 3.279978 19 C 3.790178 4.511084 4.181848 5.109910 2.772554 20 C 4.181873 5.109920 3.790237 4.511161 3.716799 21 O 4.538552 5.136606 5.164769 6.131596 3.323965 22 O 5.164829 6.131640 4.538656 5.136732 4.793075 23 O 4.542233 5.427807 4.542252 5.427843 3.655405 6 7 8 9 10 6 H 0.000000 7 C 3.785152 0.000000 8 H 4.877239 1.103503 0.000000 9 C 3.651650 2.057102 2.501162 0.000000 10 H 4.408586 2.423387 2.548632 1.096236 0.000000 11 C 2.501137 2.851816 3.651652 1.451396 2.247778 12 H 2.548634 3.606128 4.408566 2.247774 2.653143 13 C 2.207391 2.515153 3.506870 3.156402 4.081058 14 H 2.585983 3.267154 4.213840 4.237441 5.101554 15 H 2.498189 3.280046 4.171017 3.390188 4.444915 16 C 3.506864 1.494539 2.207388 2.784398 3.551808 17 H 4.213919 2.138675 2.585940 3.829040 4.472592 18 H 4.170929 2.147144 2.498223 2.858773 3.699655 19 C 2.946712 3.716798 4.449899 2.351179 3.325432 20 C 4.449871 2.772621 2.946814 1.489787 2.238394 21 O 3.104451 4.793049 5.592392 3.561603 4.511926 22 O 5.592381 3.324081 3.104620 2.499253 2.930425 23 O 4.098057 3.655444 4.098134 2.372172 3.322545 11 12 13 14 15 11 C 0.000000 12 H 1.096237 0.000000 13 C 2.784443 3.551853 0.000000 14 H 3.829079 4.472626 1.124460 0.000000 15 H 2.858924 3.699796 1.124692 1.801144 0.000000 16 C 3.156358 4.081021 1.522490 2.172536 2.178855 17 H 4.237427 5.101566 2.172537 2.269640 2.904373 18 H 3.390041 4.444776 2.178856 2.904441 2.287356 19 C 1.489785 2.238397 2.944898 3.966859 2.427324 20 C 2.351177 3.325423 3.484711 4.572728 3.332615 21 O 2.499248 2.930433 3.473549 4.300160 2.703652 22 O 3.561601 4.511913 4.338219 5.344192 4.178224 23 O 2.372169 3.322540 3.346971 4.393160 2.766427 16 17 18 19 20 16 C 0.000000 17 H 1.124460 0.000000 18 H 1.124693 1.801136 0.000000 19 C 3.484648 4.572662 3.332450 0.000000 20 C 2.944873 3.966793 2.427184 2.279581 0.000000 21 O 4.338132 5.344096 4.178056 1.221444 3.406571 22 O 3.473572 4.300115 2.703593 3.406568 1.221444 23 O 3.346925 4.393072 2.766273 1.408796 1.408797 21 22 23 21 O 0.000000 22 O 4.436249 0.000000 23 O 2.232782 2.232780 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272100 0.8875005 0.6783180 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2074474900 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000015 0.000000 0.000008 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.587021976442E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004016635 0.004710107 -0.003644420 2 1 -0.001342175 -0.000375636 0.001652687 3 6 -0.004015251 -0.004709073 -0.003644956 4 1 -0.001341857 0.000375643 0.001652479 5 6 0.028089580 0.006971042 -0.015321421 6 1 0.000078688 0.000320898 -0.000223352 7 6 0.028090897 -0.006970761 -0.015321106 8 1 0.000079225 -0.000321017 -0.000223513 9 6 -0.022750159 0.011151652 0.020317277 10 1 0.001918958 -0.001422751 -0.000578406 11 6 -0.022750174 -0.011151994 0.020318712 12 1 0.001919165 0.001422245 -0.000578093 13 6 -0.000344376 -0.000119745 -0.000069482 14 1 -0.000473446 -0.000221276 -0.000709021 15 1 -0.000169158 0.000133119 0.000586148 16 6 -0.000346579 0.000119559 -0.000066853 17 1 -0.000474296 0.000220859 -0.000709099 18 1 -0.000169566 -0.000132938 0.000587035 19 6 -0.001146817 -0.000192593 -0.000022589 20 6 -0.001147305 0.000192577 -0.000023449 21 8 0.000779342 0.000718680 -0.000320679 22 8 0.000778251 -0.000719049 -0.000320616 23 8 -0.001246312 0.000000451 -0.003337282 ------------------------------------------------------------------- Cartesian Forces: Max 0.028090897 RMS 0.007985212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018346 at pt 36 Maximum DWI gradient std dev = 0.027973756 at pt 28 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 0.79592 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382396 -0.681838 -0.665322 2 1 0 -3.020147 -1.266884 -1.342161 3 6 0 -2.382388 0.681923 -0.665303 4 1 0 -3.020143 1.266993 -1.342119 5 6 0 -1.368311 -1.339776 0.107924 6 1 0 -1.272891 -2.437025 0.031051 7 6 0 -1.368285 1.339836 0.107941 8 1 0 -1.272859 2.437085 0.031079 9 6 0 0.174442 0.732046 -1.043362 10 1 0 -0.076202 1.318533 -1.936427 11 6 0 0.174399 -0.732003 -1.043381 12 1 0 -0.076275 -1.318446 -1.936467 13 6 0 -1.031840 -0.761271 1.446964 14 1 0 -1.771456 -1.136462 2.205401 15 1 0 -0.023904 -1.142850 1.768863 16 6 0 -1.031758 0.761310 1.446954 17 1 0 -1.771256 1.136591 2.205462 18 1 0 -0.023752 1.142785 1.768760 19 6 0 1.357109 -1.139870 -0.231739 20 6 0 1.357193 1.139816 -0.231727 21 8 0 1.822265 -2.217874 0.105341 22 8 0 1.822451 2.217778 0.105346 23 8 0 2.010050 -0.000055 0.276190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098689 0.000000 3 C 1.363761 2.159334 0.000000 4 H 2.159333 2.533878 1.098689 0.000000 5 C 1.434977 2.199232 2.390293 3.409753 0.000000 6 H 2.190118 2.511542 3.382858 4.319518 1.104070 7 C 2.390297 3.409756 1.434977 2.199230 2.679612 8 H 3.382858 4.319513 2.190113 2.511531 3.778848 9 C 2.946082 3.780265 2.585115 3.252814 2.828072 10 H 3.306920 3.962872 2.709155 3.003773 3.593818 11 C 2.585081 3.252767 2.946063 3.780255 2.018625 12 H 2.709109 3.003705 3.306886 3.962841 2.418543 13 C 2.508398 3.462402 2.892829 3.980727 1.496966 14 H 2.970014 3.763168 3.452637 4.463262 2.145523 15 H 3.420566 4.321033 3.849339 4.946009 2.145910 16 C 2.892854 3.980757 2.508413 3.462415 2.514126 17 H 3.452763 4.463412 2.970100 3.763250 3.270232 18 H 3.849312 4.945980 3.420558 4.321036 3.275564 19 C 3.792319 4.517692 4.182194 5.117252 2.753770 20 C 4.182219 5.117263 3.792377 4.517767 3.700286 21 O 4.542301 5.142820 5.165444 6.139084 3.309205 22 O 5.165505 6.139129 4.542403 5.142943 4.778824 23 O 4.543661 5.433857 4.543678 5.433891 3.638199 6 7 8 9 10 6 H 0.000000 7 C 3.778848 0.000000 8 H 4.874110 1.104070 0.000000 9 C 3.645839 2.018642 2.481182 0.000000 10 H 4.405366 2.418548 2.560122 1.097431 0.000000 11 C 2.481159 2.828061 3.645838 1.464048 2.250562 12 H 2.560124 3.593795 4.405345 2.250558 2.636979 13 C 2.207049 2.514126 3.506038 3.144333 4.084870 14 H 2.582214 3.270158 4.212661 4.222831 5.104471 15 H 2.500969 3.275630 4.170818 3.385733 4.448631 16 C 3.506033 1.496964 2.207047 2.767210 3.559614 17 H 4.212738 2.145527 2.582174 3.808445 4.479013 18 H 4.170733 2.145907 2.501003 2.848862 3.709724 19 C 2.944243 3.700284 4.447518 2.358284 3.317241 20 C 4.447492 2.753837 2.944342 1.491284 2.234405 21 O 3.103793 4.778798 5.590523 3.568874 4.503239 22 O 5.590514 3.309319 3.103959 2.498572 2.929567 23 O 4.095927 3.638237 4.096001 2.376267 3.314634 11 12 13 14 15 11 C 0.000000 12 H 1.097432 0.000000 13 C 2.767252 3.559657 0.000000 14 H 3.808480 4.479043 1.123845 0.000000 15 H 2.849006 3.709858 1.124792 1.801262 0.000000 16 C 3.144291 4.084834 1.522580 2.173461 2.178352 17 H 4.222818 5.104483 2.173461 2.273053 2.905118 18 H 3.385591 4.448497 2.178353 2.905184 2.285635 19 C 1.491282 2.234407 2.944225 3.965802 2.430971 20 C 2.358281 3.317232 3.484195 4.572689 3.334720 21 O 2.498567 2.929573 3.473839 4.300527 2.707641 22 O 3.568873 4.503226 4.338392 5.345777 4.179730 23 O 2.376264 3.314628 3.347126 4.394663 2.769661 16 17 18 19 20 16 C 0.000000 17 H 1.123845 0.000000 18 H 1.124793 1.801254 0.000000 19 C 3.484133 4.572624 3.334560 0.000000 20 C 2.944202 3.965740 2.430836 2.279687 0.000000 21 O 4.338306 5.345683 4.179565 1.221509 3.406463 22 O 3.473863 4.300486 2.707586 3.406460 1.221509 23 O 3.347082 4.394579 2.769512 1.408369 1.408371 21 22 23 21 O 0.000000 22 O 4.435651 0.000000 23 O 2.232302 2.232300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298742 0.8898574 0.6792792 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4621932459 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000044 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.645139750137E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004162123 0.004638307 -0.003862008 2 1 -0.001650278 -0.000498023 0.002059320 3 6 -0.004160491 -0.004637193 -0.003862551 4 1 -0.001649918 0.000498091 0.002059120 5 6 0.033795138 0.008955167 -0.019428117 6 1 0.000199375 0.000400238 -0.000317719 7 6 0.033796481 -0.008955018 -0.019427721 8 1 0.000199847 -0.000400258 -0.000317825 9 6 -0.027742253 0.012279789 0.025264153 10 1 0.001995871 -0.001646623 -0.000541096 11 6 -0.027742466 -0.012280296 0.025265577 12 1 0.001996017 0.001646184 -0.000540727 13 6 -0.000188552 -0.000107833 -0.000632342 14 1 -0.000634453 -0.000293425 -0.000996488 15 1 -0.000226315 0.000150459 0.000752884 16 6 -0.000190981 0.000107663 -0.000629623 17 1 -0.000635232 0.000293029 -0.000996527 18 1 -0.000226719 -0.000150299 0.000753696 19 6 -0.001781996 -0.000193916 0.000484914 20 6 -0.001782840 0.000193949 0.000484080 21 8 0.001094944 0.000917443 -0.000548719 22 8 0.001093650 -0.000917914 -0.000548795 23 8 -0.001396708 0.000000478 -0.004473486 ------------------------------------------------------------------- Cartesian Forces: Max 0.033796481 RMS 0.009700035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000022186 at pt 47 Maximum DWI gradient std dev = 0.021449705 at pt 38 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.06120 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384333 -0.679554 -0.667128 2 1 0 -3.030419 -1.270294 -1.330344 3 6 0 -2.384325 0.679641 -0.667109 4 1 0 -3.030412 1.270404 -1.330302 5 6 0 -1.351755 -1.335344 0.098352 6 1 0 -1.271265 -2.435011 0.028948 7 6 0 -1.351729 1.335404 0.098369 8 1 0 -1.271231 2.435071 0.028975 9 6 0 0.160901 0.737769 -1.030731 10 1 0 -0.065913 1.310192 -1.940759 11 6 0 0.160858 -0.737726 -1.030750 12 1 0 -0.065985 -1.310107 -1.940797 13 6 0 -1.031872 -0.761302 1.446485 14 1 0 -1.775515 -1.138307 2.199169 15 1 0 -0.025201 -1.142059 1.773422 16 6 0 -1.031791 0.761341 1.446476 17 1 0 -1.775319 1.138434 2.199230 18 1 0 -0.025051 1.141995 1.773323 19 6 0 1.356123 -1.139938 -0.231363 20 6 0 1.356206 1.139884 -0.231351 21 8 0 1.822695 -2.217533 0.105105 22 8 0 1.822881 2.217437 0.105110 23 8 0 2.009569 -0.000055 0.274467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098296 0.000000 3 C 1.359195 2.158602 0.000000 4 H 2.158600 2.540698 1.098297 0.000000 5 C 1.442995 2.205292 2.390040 3.413043 0.000000 6 H 2.192047 2.509753 3.380007 4.321141 1.104791 7 C 2.390045 3.413046 1.442996 2.205290 2.670748 8 H 3.380007 4.321137 2.192042 2.509742 3.771913 9 C 2.935853 3.782408 2.571726 3.249296 2.803704 10 H 3.310030 3.977412 2.719341 3.026962 3.579137 11 C 2.571693 3.249251 2.935834 3.782397 1.979903 12 H 2.719295 3.026897 3.309996 3.977382 2.410803 13 C 2.510616 3.458908 2.893566 3.979012 1.499771 14 H 2.965935 3.748288 3.448352 4.453518 2.152168 15 H 3.425741 4.322169 3.852304 4.948169 2.145453 16 C 2.893592 3.979043 2.510631 3.458921 2.513146 17 H 3.448476 4.453665 2.966020 3.748369 3.273022 18 H 3.852279 4.948143 3.425734 4.322173 3.271526 19 C 3.793792 4.523991 4.182306 5.124364 2.734867 20 C 4.182331 5.124375 3.793848 4.524064 3.683546 21 O 4.545416 5.148833 5.166134 6.146442 3.294759 22 O 5.166194 6.146488 4.545517 5.148955 4.764516 23 O 4.544744 5.439706 4.544761 5.439739 3.621121 6 7 8 9 10 6 H 0.000000 7 C 3.771913 0.000000 8 H 4.870082 1.104791 0.000000 9 C 3.638758 1.979921 2.460654 0.000000 10 H 4.399905 2.410809 2.568657 1.098755 0.000000 11 C 2.460632 2.803694 3.638756 1.475496 2.252446 12 H 2.568658 3.579115 4.399884 2.252442 2.620299 13 C 2.206359 2.513146 3.504772 3.131537 4.086268 14 H 2.577900 3.272950 4.211065 4.207330 5.104595 15 H 2.503516 3.271591 4.170317 3.381075 4.450880 16 C 3.504768 1.499768 2.206358 2.749478 3.564761 17 H 4.211140 2.152172 2.577863 3.787100 4.482307 18 H 4.170235 2.145450 2.503550 2.839137 3.718114 19 C 2.940773 3.683545 4.444261 2.365021 3.308679 20 C 4.444236 2.734933 2.940869 1.493137 2.230136 21 O 3.102529 4.764491 5.587924 3.575681 4.494134 22 O 5.587917 3.294871 3.102691 2.498345 2.928518 23 O 4.093063 3.621158 4.093135 2.380231 3.306297 11 12 13 14 15 11 C 0.000000 12 H 1.098756 0.000000 13 C 2.749518 3.564801 0.000000 14 H 3.787133 4.482335 1.123241 0.000000 15 H 2.839275 3.718243 1.124833 1.801353 0.000000 16 C 3.131495 4.086233 1.522642 2.174473 2.177853 17 H 4.207318 5.104605 2.174473 2.276741 2.906006 18 H 3.380938 4.450750 2.177854 2.906070 2.284053 19 C 1.493134 2.230137 2.942967 3.964170 2.434589 20 C 2.365019 3.308669 3.483182 4.572226 3.336864 21 O 2.498339 2.928524 3.473968 4.300807 2.711945 22 O 3.575680 4.494121 4.338408 5.347387 4.181493 23 O 2.380228 3.306291 3.347161 4.396243 2.773325 16 17 18 19 20 16 C 0.000000 17 H 1.123241 0.000000 18 H 1.124834 1.801345 0.000000 19 C 3.483121 4.572164 3.336709 0.000000 20 C 2.942946 3.964111 2.434460 2.279821 0.000000 21 O 4.338323 5.347296 4.181333 1.221521 3.406327 22 O 3.473994 4.300770 2.711893 3.406324 1.221521 23 O 3.347118 4.396162 2.773180 1.407903 1.407905 21 22 23 21 O 0.000000 22 O 4.434970 0.000000 23 O 2.231774 2.231772 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328129 0.8923617 0.6802842 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7500849119 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000074 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.712948555149E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003929919 0.004128773 -0.003764587 2 1 -0.001849864 -0.000587114 0.002401336 3 6 -0.003928112 -0.004127594 -0.003765151 4 1 -0.001849475 0.000587214 0.002401150 5 6 0.037909962 0.010632329 -0.022824269 6 1 0.000354822 0.000499129 -0.000424699 7 6 0.037911343 -0.010632183 -0.022823804 8 1 0.000355254 -0.000499148 -0.000424767 9 6 -0.031502224 0.012634935 0.029222266 10 1 0.001880825 -0.001802691 -0.000370787 11 6 -0.031502526 -0.012635512 0.029223800 12 1 0.001880931 0.001802250 -0.000370462 13 6 0.000064843 -0.000085033 -0.001408036 14 1 -0.000784199 -0.000353238 -0.001292549 15 1 -0.000286422 0.000148538 0.000891498 16 6 0.000062311 0.000084861 -0.001405255 17 1 -0.000784958 0.000352869 -0.001292544 18 1 -0.000286801 -0.000148391 0.000892282 19 6 -0.002516641 -0.000196173 0.001195611 20 6 -0.002517751 0.000196242 0.001194831 21 8 0.001379145 0.001127362 -0.000842787 22 8 0.001377651 -0.001127922 -0.000842987 23 8 -0.001438195 0.000000496 -0.005570091 ------------------------------------------------------------------- Cartesian Forces: Max 0.037911343 RMS 0.010999909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017622 at pt 35 Maximum DWI gradient std dev = 0.015852423 at pt 38 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32649 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385909 -0.677808 -0.668655 2 1 0 -3.040420 -1.273734 -1.318149 3 6 0 -2.385899 0.677894 -0.668636 4 1 0 -3.040412 1.273844 -1.318108 5 6 0 -1.335388 -1.330693 0.088412 6 1 0 -1.268998 -2.432598 0.026506 7 6 0 -1.335361 1.330753 0.088429 8 1 0 -1.268961 2.432658 0.026533 9 6 0 0.147313 0.742966 -1.017891 10 1 0 -0.057400 1.301761 -1.943219 11 6 0 0.147269 -0.742923 -1.017908 12 1 0 -0.057471 -1.301679 -1.943255 13 6 0 -1.031780 -0.761320 1.445706 14 1 0 -1.779885 -1.140239 2.192108 15 1 0 -0.026665 -1.141387 1.778162 16 6 0 -1.031700 0.761359 1.445698 17 1 0 -1.779693 1.140364 2.192169 18 1 0 -0.026517 1.141323 1.778067 19 6 0 1.354919 -1.140009 -0.230703 20 6 0 1.355002 1.139955 -0.230691 21 8 0 1.823163 -2.217156 0.104794 22 8 0 1.823349 2.217060 0.104798 23 8 0 2.009133 -0.000055 0.272581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097887 0.000000 3 C 1.355702 2.158499 0.000000 4 H 2.158497 2.547578 1.097887 0.000000 5 C 1.450173 2.211061 2.389794 3.415994 0.000000 6 H 2.193177 2.507788 3.377255 4.322454 1.105638 7 C 2.389799 3.415998 1.450173 2.211059 2.661446 8 H 3.377255 4.322451 2.193173 2.507777 3.764446 9 C 2.925367 3.784029 2.558002 3.245543 2.778914 10 H 3.311369 3.990276 2.726845 3.047934 3.562386 11 C 2.557969 3.245499 2.925347 3.784016 1.941054 12 H 2.726801 3.047872 3.311335 3.990246 2.400330 13 C 2.512202 3.454865 2.894031 3.976828 1.502867 14 H 2.960586 3.732114 3.443359 4.442785 2.158562 15 H 3.430429 4.322889 3.855203 4.950040 2.145658 16 C 2.894058 3.976859 2.512216 3.454879 2.512197 17 H 3.443481 4.442931 2.960671 3.732195 3.275565 18 H 3.855180 4.950017 3.430424 4.322895 3.267865 19 C 3.794631 4.529837 4.182138 5.131088 2.715870 20 C 4.182163 5.131101 3.794685 4.529908 3.666624 21 O 4.547978 5.154537 5.166790 6.153543 3.280630 22 O 5.166850 6.153590 4.548077 5.154657 4.750204 23 O 4.545510 5.445242 4.545526 5.445274 3.604211 6 7 8 9 10 6 H 0.000000 7 C 3.764446 0.000000 8 H 4.865256 1.105638 0.000000 9 C 3.630551 1.941072 2.439613 0.000000 10 H 4.392406 2.400338 2.574244 1.100179 0.000000 11 C 2.439593 2.778904 3.630548 1.485889 2.253625 12 H 2.574245 3.562365 4.392385 2.253621 2.603440 13 C 2.205350 2.512197 3.503113 3.118083 4.085405 14 H 2.573136 3.275495 4.209079 4.191019 5.102083 15 H 2.505776 3.267929 4.169568 3.376235 4.451808 16 C 3.503109 1.502864 2.205349 2.731241 3.567360 17 H 4.209152 2.158565 2.573101 3.765071 4.482609 18 H 4.169489 2.145655 2.505810 2.829538 3.724871 19 C 2.936304 3.666623 4.440143 2.371407 3.299939 20 C 4.440120 2.715934 2.936397 1.495258 2.225716 21 O 3.100646 4.750180 5.584633 3.582068 4.484825 22 O 5.584627 3.280741 3.100805 2.498496 2.927347 23 O 4.089494 3.604248 4.089564 2.384066 3.297734 11 12 13 14 15 11 C 0.000000 12 H 1.100179 0.000000 13 C 2.731279 3.567397 0.000000 14 H 3.765101 4.482634 1.122657 0.000000 15 H 2.829670 3.724995 1.124826 1.801425 0.000000 16 C 3.118042 4.085371 1.522679 2.175542 2.177399 17 H 4.191008 5.102094 2.175542 2.280603 2.907042 18 H 3.376102 4.451681 2.177400 2.907104 2.282710 19 C 1.495255 2.225718 2.941102 3.961945 2.438097 20 C 2.371405 3.299930 3.481649 4.571297 3.339014 21 O 2.498488 2.927352 3.473932 4.300999 2.716488 22 O 3.582068 4.484811 4.338265 5.348982 4.183523 23 O 2.384062 3.297728 3.347072 4.397870 2.777388 16 17 18 19 20 16 C 0.000000 17 H 1.122656 0.000000 18 H 1.124826 1.801418 0.000000 19 C 3.481590 4.571237 3.338862 0.000000 20 C 2.941082 3.961889 2.437972 2.279965 0.000000 21 O 4.338181 5.348892 4.183365 1.221497 3.406159 22 O 3.473958 4.300965 2.716439 3.406156 1.221497 23 O 3.347031 4.397792 2.777247 1.407404 1.407406 21 22 23 21 O 0.000000 22 O 4.434216 0.000000 23 O 2.231205 2.231202 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360090 0.8950065 0.6813301 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0694674189 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000101 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.788172963875E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003478890 0.003517015 -0.003481186 2 1 -0.001971929 -0.000655915 0.002684976 3 6 -0.003476936 -0.003515775 -0.003481766 4 1 -0.001971523 0.000656036 0.002684801 5 6 0.040931351 0.012057758 -0.025642763 6 1 0.000525998 0.000596109 -0.000537869 7 6 0.040932793 -0.012057624 -0.025642253 8 1 0.000526402 -0.000596116 -0.000537912 9 6 -0.034368290 0.012558247 0.032469605 10 1 0.001656325 -0.001905882 -0.000132003 11 6 -0.034368612 -0.012558909 0.032471179 12 1 0.001656421 0.001905465 -0.000131662 13 6 0.000368776 -0.000057142 -0.002307217 14 1 -0.000919696 -0.000400054 -0.001583955 15 1 -0.000347190 0.000131927 0.001004073 16 6 0.000366204 0.000056972 -0.002304377 17 1 -0.000920449 0.000399706 -0.001583919 18 1 -0.000347543 -0.000131788 0.001004853 19 6 -0.003316505 -0.000191143 0.002003649 20 6 -0.003317823 0.000191244 0.002002928 21 8 0.001628109 0.001331344 -0.001174777 22 8 0.001626419 -0.001331982 -0.001175088 23 8 -0.001413413 0.000000508 -0.006609318 ------------------------------------------------------------------- Cartesian Forces: Max 0.040932793 RMS 0.012015486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012549 at pt 35 Maximum DWI gradient std dev = 0.011427953 at pt 38 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.59179 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387159 -0.676460 -0.669931 2 1 0 -3.050060 -1.277176 -1.305657 3 6 0 -2.387149 0.676547 -0.669913 4 1 0 -3.050050 1.277286 -1.305617 5 6 0 -1.319216 -1.325867 0.078188 6 1 0 -1.266130 -2.429853 0.023734 7 6 0 -1.319189 1.325928 0.078205 8 1 0 -1.266091 2.429913 0.023761 9 6 0 0.133729 0.747712 -1.004866 10 1 0 -0.050595 1.293361 -1.944015 11 6 0 0.133685 -0.747670 -1.004883 12 1 0 -0.050666 -1.293280 -1.944049 13 6 0 -1.031573 -0.761327 1.444627 14 1 0 -1.784519 -1.142216 2.184282 15 1 0 -0.028292 -1.140864 1.783014 16 6 0 -1.031494 0.761365 1.444621 17 1 0 -1.784330 1.142340 2.184344 18 1 0 -0.028146 1.140801 1.782923 19 6 0 1.353493 -1.140078 -0.229773 20 6 0 1.353575 1.140025 -0.229761 21 8 0 1.823663 -2.216747 0.104406 22 8 0 1.823848 2.216650 0.104410 23 8 0 2.008739 -0.000055 0.270543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097472 0.000000 3 C 1.353007 2.158855 0.000000 4 H 2.158853 2.554462 1.097472 0.000000 5 C 1.456679 2.216578 2.389518 3.418641 0.000000 6 H 2.193688 2.505664 3.374545 4.323474 1.106602 7 C 2.389524 3.418646 1.456679 2.216576 2.651795 8 H 3.374545 4.323471 2.193683 2.505654 3.756550 9 C 2.914673 3.785123 2.544028 3.241504 2.753868 10 H 3.311044 4.001494 2.731900 3.066682 3.543876 11 C 2.543996 3.241462 2.914653 3.785110 1.902177 12 H 2.731856 3.066621 3.311011 4.001463 2.387409 13 C 2.513200 3.450283 2.894192 3.974171 1.506188 14 H 2.954089 3.714766 3.437658 4.431135 2.164687 15 H 3.434656 4.323141 3.857983 4.951576 2.146425 16 C 2.894218 3.974203 2.513214 3.450297 2.511267 17 H 3.437779 4.431279 2.954172 3.714846 3.277846 18 H 3.857962 4.951556 3.434651 4.323148 3.264573 19 C 3.794885 4.535152 4.181656 5.137342 2.696800 20 C 4.181681 5.137355 3.794939 4.535220 3.649557 21 O 4.550066 5.159868 5.167364 6.160317 3.266809 22 O 5.167424 6.160364 4.550163 5.159986 4.735923 23 O 4.545980 5.450403 4.545996 5.450434 3.587488 6 7 8 9 10 6 H 0.000000 7 C 3.756551 0.000000 8 H 4.859766 1.106602 0.000000 9 C 3.621401 1.902195 2.418133 0.000000 10 H 4.383136 2.387418 2.577076 1.101684 0.000000 11 C 2.418114 2.753857 3.621397 1.495382 2.254270 12 H 2.577075 3.543856 4.383116 2.254266 2.586641 13 C 2.204072 2.511267 3.501125 3.104053 4.082518 14 H 2.568016 3.277778 4.206748 4.173988 5.097192 15 H 2.507748 3.264636 4.168641 3.371238 4.451594 16 C 3.501121 1.506184 2.204072 2.712548 3.567637 17 H 4.206820 2.164689 2.567983 3.742424 4.480177 18 H 4.168563 2.146422 2.507782 2.820016 3.730126 19 C 2.930905 3.649557 4.435239 2.377467 3.291157 20 C 4.435216 2.696863 2.930996 1.497572 2.221232 21 O 3.098183 4.735899 5.580728 3.588088 4.475458 22 O 5.580722 3.266918 3.098340 2.498955 2.926097 23 O 4.085291 3.587524 4.085359 2.387779 3.289080 11 12 13 14 15 11 C 0.000000 12 H 1.101684 0.000000 13 C 2.712585 3.567672 0.000000 14 H 3.742452 4.480199 1.122093 0.000000 15 H 2.820143 3.730245 1.124778 1.801485 0.000000 16 C 3.104014 4.082484 1.522692 2.176642 2.177016 17 H 4.173978 5.097202 2.176642 2.284557 2.908222 18 H 3.371109 4.451469 2.177017 2.908282 2.281665 19 C 1.497568 2.221233 2.938641 3.959139 2.441442 20 C 2.377464 3.291147 3.479605 4.569887 3.341149 21 O 2.498946 2.926101 3.473732 4.301102 2.721210 22 O 3.588088 4.475444 4.337967 5.350529 4.185814 23 O 2.387775 3.289073 3.346866 4.399516 2.781818 16 17 18 19 20 16 C 0.000000 17 H 1.122093 0.000000 18 H 1.124779 1.801479 0.000000 19 C 3.479547 4.569828 3.341000 0.000000 20 C 2.938621 3.959086 2.441321 2.280103 0.000000 21 O 4.337885 5.350441 4.185659 1.221454 3.405960 22 O 3.473759 4.301071 2.721164 3.405957 1.221454 23 O 3.346825 4.399440 2.781680 1.406882 1.406885 21 22 23 21 O 0.000000 22 O 4.433397 0.000000 23 O 2.230600 2.230598 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394406 0.8977807 0.6824130 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4179946848 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000125 0.000000 0.000116 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.869240857343E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002925857 0.002925997 -0.003107239 2 1 -0.002035255 -0.000708659 0.002923446 3 6 -0.002923786 -0.002924701 -0.003107833 4 1 -0.002034838 0.000708797 0.002923280 5 6 0.043155028 0.013239146 -0.027946853 6 1 0.000696753 0.000685730 -0.000650606 7 6 0.043156604 -0.013239038 -0.027946348 8 1 0.000697138 -0.000685735 -0.000650630 9 6 -0.036534601 0.012274934 0.035152737 10 1 0.001381802 -0.001972003 0.000131095 11 6 -0.036534858 -0.012275636 0.035154339 12 1 0.001381896 0.001971591 0.000131411 13 6 0.000688333 -0.000027709 -0.003261361 14 1 -0.001039342 -0.000434848 -0.001861863 15 1 -0.000406967 0.000104946 0.001092523 16 6 0.000685761 0.000027545 -0.003258475 17 1 -0.001040097 0.000434519 -0.001861807 18 1 -0.000407302 -0.000104816 0.001093311 19 6 -0.004139171 -0.000179290 0.002843373 20 6 -0.004140664 0.000179415 0.002842717 21 8 0.001838785 0.001522826 -0.001525741 22 8 0.001836904 -0.001523530 -0.001526154 23 8 -0.001356267 0.000000520 -0.007583324 ------------------------------------------------------------------- Cartesian Forces: Max 0.043156604 RMS 0.012816729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009431 at pt 35 Maximum DWI gradient std dev = 0.008254093 at pt 29 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85710 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388123 -0.675412 -0.670987 2 1 0 -3.059311 -1.280612 -1.292896 3 6 0 -2.388112 0.675499 -0.670969 4 1 0 -3.059299 1.280723 -1.292857 5 6 0 -1.303237 -1.320911 0.067753 6 1 0 -1.262718 -2.426838 0.020648 7 6 0 -1.303209 1.320972 0.067770 8 1 0 -1.262678 2.426899 0.020674 9 6 0 0.120191 0.752085 -0.991680 10 1 0 -0.045329 1.285043 -1.943392 11 6 0 0.120148 -0.752043 -0.991696 12 1 0 -0.045400 -1.284964 -1.943425 13 6 0 -1.031263 -0.761323 1.443260 14 1 0 -1.789381 -1.144213 2.175745 15 1 0 -0.030079 -1.140503 1.787933 16 6 0 -1.031185 0.761362 1.443255 17 1 0 -1.789195 1.144335 2.175806 18 1 0 -0.029934 1.140441 1.787845 19 6 0 1.351848 -1.140142 -0.228590 20 6 0 1.351930 1.140088 -0.228578 21 8 0 1.824187 -2.216309 0.103942 22 8 0 1.824371 2.216212 0.103947 23 8 0 2.008384 -0.000054 0.268360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097056 0.000000 3 C 1.350911 2.159554 0.000000 4 H 2.159551 2.561334 1.097056 0.000000 5 C 1.462663 2.221888 2.389209 3.421039 0.000000 6 H 2.193716 2.503394 3.371846 4.324235 1.107672 7 C 2.389215 3.421044 1.462664 2.221887 2.641882 8 H 3.371847 4.324233 2.193712 2.503384 3.748325 9 C 2.903831 3.785739 2.529883 3.237179 2.728710 10 H 3.309241 4.011211 2.734819 3.083379 3.523922 11 C 2.529852 3.237139 2.903810 3.785725 1.863348 12 H 2.734776 3.083320 3.309208 4.011181 2.372400 13 C 2.513662 3.445170 2.894040 3.971048 1.509679 14 H 2.946549 3.696322 3.431270 4.418620 2.170527 15 H 3.438455 4.322891 3.860620 4.952754 2.147673 16 C 2.894067 3.971080 2.513676 3.445184 2.510354 17 H 3.431389 4.418762 2.946632 3.696402 3.279860 18 H 3.860600 4.952736 3.438451 4.322899 3.261636 19 C 3.794612 4.539913 4.180856 5.143100 2.677681 20 C 4.180881 5.143113 3.794664 4.539980 3.632388 21 O 4.551750 5.164808 5.167834 6.166742 3.253279 22 O 5.167893 6.166790 4.551847 5.164924 4.721703 23 O 4.546180 5.455170 4.546195 5.455199 3.570958 6 7 8 9 10 6 H 0.000000 7 C 3.748325 0.000000 8 H 4.853737 1.107671 0.000000 9 C 3.611481 1.863366 2.396286 0.000000 10 H 4.372362 2.372409 2.577465 1.103266 0.000000 11 C 2.396267 2.728699 3.611477 1.504127 2.254512 12 H 2.577464 3.523902 4.372342 2.254508 2.570006 13 C 2.202576 2.510355 3.498866 3.089528 4.077878 14 H 2.562605 3.279795 4.204115 4.156319 5.090214 15 H 2.509453 3.261698 4.167596 3.366113 4.450425 16 C 3.498863 1.509675 2.202576 2.693448 3.565884 17 H 4.204185 2.170530 2.562574 3.719218 4.475339 18 H 4.167520 2.147668 2.509487 2.810537 3.734070 19 C 2.924665 3.632387 4.429634 2.383235 3.282403 20 C 4.429612 2.677743 2.924754 1.500017 2.216739 21 O 3.095196 4.721680 5.576293 3.593793 4.466109 22 O 5.576287 3.253386 3.095351 2.499659 2.924799 23 O 4.080533 3.570993 4.080600 2.391377 3.280405 11 12 13 14 15 11 C 0.000000 12 H 1.103267 0.000000 13 C 2.693482 3.565917 0.000000 14 H 3.719244 4.475359 1.121552 0.000000 15 H 2.810659 3.734184 1.124698 1.801542 0.000000 16 C 3.089490 4.077845 1.522685 2.177755 2.176719 17 H 4.156310 5.090224 2.177756 2.288548 2.909540 18 H 3.365987 4.450304 2.176719 2.909598 2.280944 19 C 1.500013 2.216740 2.935610 3.955775 2.444604 20 C 2.383233 3.282394 3.477071 4.568001 3.343256 21 O 2.499649 2.924803 3.473377 4.301119 2.726075 22 O 3.593793 4.466095 4.337525 5.352009 4.188357 23 O 2.391373 3.280398 3.346547 4.401162 2.786585 16 17 18 19 20 16 C 0.000000 17 H 1.121552 0.000000 18 H 1.124699 1.801536 0.000000 19 C 3.477014 4.567944 3.343111 0.000000 20 C 2.935592 3.955724 2.444486 2.280230 0.000000 21 O 4.337445 5.351923 4.188205 1.221399 3.405730 22 O 3.473404 4.301091 2.726031 3.405726 1.221399 23 O 3.346508 4.401089 2.786450 1.406342 1.406344 21 22 23 21 O 0.000000 22 O 4.432521 0.000000 23 O 2.229965 2.229962 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2430819 0.9006711 0.6835275 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7928570531 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000145 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.954864900104E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002338602 0.002411726 -0.002694331 2 1 -0.002053135 -0.000748709 0.003124892 3 6 -0.002336441 -0.002410373 -0.002694926 4 1 -0.002052711 0.000748859 0.003124734 5 6 0.044668423 0.014151213 -0.029724509 6 1 0.000856301 0.000762093 -0.000757383 7 6 0.044670228 -0.014151171 -0.029724073 8 1 0.000856675 -0.000762097 -0.000757395 9 6 -0.038039027 0.011883688 0.037284542 10 1 0.001096036 -0.002014488 0.000396134 11 6 -0.038039118 -0.011884411 0.037286070 12 1 0.001096133 0.002014093 0.000396447 13 6 0.000999046 0.000001401 -0.004218916 14 1 -0.001142253 -0.000458564 -0.002119908 15 1 -0.000464813 0.000071032 0.001158526 16 6 0.000996487 -0.000001559 -0.004216002 17 1 -0.001143013 0.000458252 -0.002119840 18 1 -0.000465133 -0.000070903 0.001159326 19 6 -0.004948124 -0.000162534 0.003673952 20 6 -0.004949773 0.000162692 0.003673341 21 8 0.002011605 0.001696977 -0.001881592 22 8 0.002009535 -0.001697737 -0.001882088 23 8 -0.001288327 0.000000521 -0.008487001 ------------------------------------------------------------------- Cartesian Forces: Max 0.044670228 RMS 0.013415971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008440 at pt 47 Maximum DWI gradient std dev = 0.006118436 at pt 29 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.12242 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388839 -0.674586 -0.671851 2 1 0 -3.068190 -1.284051 -1.279845 3 6 0 -2.388827 0.674674 -0.671833 4 1 0 -3.068176 1.284162 -1.279806 5 6 0 -1.287446 -1.315865 0.057165 6 1 0 -1.258820 -2.423611 0.017262 7 6 0 -1.287417 1.315925 0.057183 8 1 0 -1.258778 2.423671 0.017288 9 6 0 0.106737 0.756149 -0.978346 10 1 0 -0.041399 1.276807 -1.941571 11 6 0 0.106694 -0.756107 -0.978362 12 1 0 -0.041470 -1.276729 -1.941603 13 6 0 -1.030860 -0.761310 1.441615 14 1 0 -1.794455 -1.146211 2.166523 15 1 0 -0.032029 -1.140307 1.792897 16 6 0 -1.030783 0.761349 1.441611 17 1 0 -1.794273 1.146333 2.166585 18 1 0 -0.031885 1.140246 1.792813 19 6 0 1.349991 -1.140199 -0.227166 20 6 0 1.350072 1.140145 -0.227154 21 8 0 1.824732 -2.215844 0.103404 22 8 0 1.824916 2.215747 0.103408 23 8 0 2.008060 -0.000054 0.266032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096642 0.000000 3 C 1.349260 2.160513 0.000000 4 H 2.160510 2.568213 1.096642 0.000000 5 C 1.468254 2.227029 2.388875 3.423249 0.000000 6 H 2.193379 2.500981 3.369145 4.324782 1.108835 7 C 2.388882 3.423255 1.468255 2.227028 2.631790 8 H 3.369146 4.324781 2.193374 2.500971 3.739859 9 C 2.892895 3.785958 2.515638 3.232608 2.703566 10 H 3.306145 4.019619 2.735913 3.098285 3.502788 11 C 2.515607 3.232570 2.892874 3.785943 1.824628 12 H 2.735871 3.098228 3.306112 4.019589 2.355644 13 C 2.513636 3.439523 2.893577 3.967462 1.513298 14 H 2.938042 3.676800 3.424203 4.405255 2.176059 15 H 3.441865 4.322115 3.863101 4.953560 2.149339 16 C 2.893604 3.967494 2.513651 3.439538 2.509459 17 H 3.424321 4.405396 2.938124 3.676879 3.281607 18 H 3.863083 4.953543 3.441862 4.322125 3.259047 19 C 3.793862 4.544134 4.179743 5.148377 2.658528 20 C 4.179768 5.148391 3.793913 4.544198 3.615152 21 O 4.553095 5.169362 5.168188 6.172833 3.240023 22 O 5.168248 6.172881 4.553190 5.169476 4.707570 23 O 4.546135 5.459552 4.546149 5.459580 3.554623 6 7 8 9 10 6 H 0.000000 7 C 3.739859 0.000000 8 H 4.847283 1.108834 0.000000 9 C 3.600952 1.824647 2.374142 0.000000 10 H 4.360301 2.355654 2.575740 1.104913 0.000000 11 C 2.374124 2.703556 3.600947 1.512255 2.254427 12 H 2.575738 3.502768 4.360282 2.254423 2.553536 13 C 2.200908 2.509459 3.496393 3.074576 4.071720 14 H 2.556948 3.281543 4.201217 4.138080 5.081403 15 H 2.510929 3.259108 4.166491 3.360891 4.448458 16 C 3.496390 1.513294 2.200908 2.673980 3.562372 17 H 4.201286 2.176062 2.556918 3.695494 4.468393 18 H 4.166417 2.149334 2.510963 2.801083 3.736892 19 C 2.917668 3.615151 4.423415 2.388741 3.273693 20 C 4.423394 2.658589 2.917755 1.502539 2.212259 21 O 3.091743 4.707547 5.571405 3.599226 4.456790 22 O 5.571400 3.240128 3.091896 2.500551 2.923471 23 O 4.075294 3.554658 4.075359 2.394859 3.271723 11 12 13 14 15 11 C 0.000000 12 H 1.104913 0.000000 13 C 2.674013 3.562403 0.000000 14 H 3.695518 4.468410 1.121035 0.000000 15 H 2.801201 3.737002 1.124589 1.801604 0.000000 16 C 3.074539 4.071687 1.522659 2.178871 2.176513 17 H 4.138072 5.081413 2.178872 2.292544 2.910992 18 H 3.360769 4.448339 2.176512 2.911048 2.280553 19 C 1.502534 2.212260 2.932036 3.951876 2.447577 20 C 2.388739 3.273683 3.474070 4.565651 3.345336 21 O 2.500541 2.923473 3.472878 4.301057 2.731067 22 O 3.599226 4.456776 4.336949 5.353416 4.191148 23 O 2.394854 3.271716 3.346123 4.402802 2.791677 16 17 18 19 20 16 C 0.000000 17 H 1.121035 0.000000 18 H 1.124590 1.801598 0.000000 19 C 3.474015 4.565596 3.345194 0.000000 20 C 2.932019 3.951827 2.447463 2.280344 0.000000 21 O 4.336869 5.353331 4.190998 1.221338 3.405471 22 O 3.472906 4.301032 2.731026 3.405467 1.221339 23 O 3.346085 4.402732 2.791544 1.405784 1.405787 21 22 23 21 O 0.000000 22 O 4.431591 0.000000 23 O 2.229301 2.229297 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469104 0.9036650 0.6846676 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1915791938 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000162 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.104369612366 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001754634 0.001975228 -0.002266360 2 1 -0.002033423 -0.000776969 0.003293797 3 6 -0.001752385 -0.001973822 -0.002266961 4 1 -0.002032995 0.000777135 0.003293646 5 6 0.045392887 0.014733772 -0.030889444 6 1 0.000997312 0.000820031 -0.000853950 7 6 0.045395057 -0.014733848 -0.030889175 8 1 0.000997681 -0.000820039 -0.000853954 9 6 -0.038786984 0.011387747 0.038777853 10 1 0.000822501 -0.002037771 0.000642555 11 6 -0.038786796 -0.011388437 0.038779226 12 1 0.000822609 0.002037385 0.000642837 13 6 0.001282324 0.000028909 -0.005138986 14 1 -0.001227701 -0.000471519 -0.002352509 15 1 -0.000520292 0.000032807 0.001203158 16 6 0.001279792 -0.000029057 -0.005136069 17 1 -0.001228467 0.000471224 -0.002352441 18 1 -0.000520602 -0.000032681 0.001203973 19 6 -0.005709666 -0.000144135 0.004469937 20 6 -0.005711456 0.000144321 0.004469380 21 8 0.002148728 0.001849540 -0.002231249 22 8 0.002146477 -0.001850349 -0.002231819 23 8 -0.001219967 0.000000529 -0.009313446 ------------------------------------------------------------------- Cartesian Forces: Max 0.045395057 RMS 0.013780714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009219 at pt 71 Maximum DWI gradient std dev = 0.004781804 at pt 29 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38774 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389339 -0.673927 -0.672543 2 1 0 -3.076760 -1.287520 -1.266414 3 6 0 -2.389327 0.674015 -0.672526 4 1 0 -3.076744 1.287632 -1.266376 5 6 0 -1.271842 -1.310769 0.046474 6 1 0 -1.254474 -2.420219 0.013577 7 6 0 -1.271813 1.310829 0.046492 8 1 0 -1.254431 2.420279 0.013603 9 6 0 0.093406 0.759951 -0.964869 10 1 0 -0.038587 1.268604 -1.938745 11 6 0 0.093363 -0.759910 -0.964885 12 1 0 -0.038657 -1.268529 -1.938775 13 6 0 -1.030374 -0.761289 1.439696 14 1 0 -1.799758 -1.148206 2.156602 15 1 0 -0.034157 -1.140279 1.797913 16 6 0 -1.030297 0.761327 1.439692 17 1 0 -1.799579 1.148326 2.156664 18 1 0 -0.034014 1.140218 1.797832 19 6 0 1.347919 -1.140250 -0.225503 20 6 0 1.347999 1.140196 -0.225492 21 8 0 1.825298 -2.215352 0.102788 22 8 0 1.825482 2.215255 0.102791 23 8 0 2.007760 -0.000054 0.263546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096233 0.000000 3 C 1.347942 2.161686 0.000000 4 H 2.161684 2.575152 1.096233 0.000000 5 C 1.473551 2.232027 2.388535 3.425337 0.000000 6 H 2.192765 2.498422 3.366439 4.325172 1.110074 7 C 2.388542 3.425343 1.473552 2.232025 2.621598 8 H 3.366441 4.325171 2.192761 2.498412 3.731233 9 C 2.881924 3.785898 2.501362 3.227880 2.678544 10 H 3.301928 4.026946 2.735475 3.111726 3.480686 11 C 2.501333 3.227843 2.881902 3.785882 1.786079 12 H 2.735434 3.111671 3.301895 4.026916 2.337466 13 C 2.513160 3.433314 2.892806 3.963399 1.517004 14 H 2.928585 3.656115 3.416437 4.390988 2.181229 15 H 3.444926 4.320788 3.865430 4.953984 2.151387 16 C 2.892834 3.963432 2.513175 3.433329 2.508582 17 H 3.416553 4.391128 2.928666 3.656195 3.283071 18 H 3.865414 4.953970 3.444925 4.320799 3.256810 19 C 3.792677 4.547853 4.178324 5.153219 2.639355 20 C 4.178348 5.153234 3.792726 4.547915 3.597883 21 O 4.554151 5.173563 5.168425 6.178635 3.227030 22 O 5.168484 6.178683 4.554245 5.173676 4.693552 23 O 4.545861 5.463579 4.545874 5.463605 3.538487 6 7 8 9 10 6 H 0.000000 7 C 3.731234 0.000000 8 H 4.840498 1.110073 0.000000 9 C 3.589933 1.786097 2.351757 0.000000 10 H 4.347109 2.337476 2.572216 1.106609 0.000000 11 C 2.351739 2.678534 3.589929 1.519861 2.254037 12 H 2.572213 3.480667 4.347090 2.254033 2.537133 13 C 2.199110 2.508582 3.493754 3.059246 4.064230 14 H 2.551060 3.283009 4.198084 4.119310 5.070952 15 H 2.512225 3.256870 4.165382 3.355609 4.445824 16 C 3.493751 1.517001 2.199111 2.654172 3.557339 17 H 4.198152 2.181232 2.551031 3.671267 4.459589 18 H 4.165309 2.151382 2.512259 2.791658 3.738784 19 C 2.909970 3.597883 4.416646 2.393998 3.264992 20 C 4.416625 2.639414 2.910055 1.505081 2.207792 21 O 3.087867 4.693530 5.566126 3.604410 4.447457 22 O 5.566121 3.227133 3.088017 2.501578 2.922118 23 O 4.069626 3.538521 4.069690 2.398200 3.262992 11 12 13 14 15 11 C 0.000000 12 H 1.106610 0.000000 13 C 2.654203 3.557367 0.000000 14 H 3.671288 4.459604 1.120541 0.000000 15 H 2.791772 3.738891 1.124455 1.801684 0.000000 16 C 3.059210 4.064198 1.522616 2.179988 2.176402 17 H 4.119304 5.070962 2.179989 2.296533 2.912582 18 H 3.355490 4.445708 2.176401 2.912637 2.280498 19 C 1.505076 2.207793 2.927930 3.947449 2.450377 20 C 2.393996 3.264983 3.470613 4.562843 3.347401 21 O 2.501567 2.922120 3.472245 4.300928 2.736203 22 O 3.604410 4.447444 4.336247 5.354752 4.194199 23 O 2.398195 3.262985 3.345604 4.404442 2.797110 16 17 18 19 20 16 C 0.000000 17 H 1.120541 0.000000 18 H 1.124456 1.801679 0.000000 19 C 3.470559 4.562789 3.347261 0.000000 20 C 2.927913 3.947403 2.450266 2.280446 0.000000 21 O 4.336169 5.354669 4.194052 1.221274 3.405185 22 O 3.472274 4.300907 2.736164 3.405181 1.221274 23 O 3.345567 4.404374 2.796980 1.405207 1.405209 21 22 23 21 O 0.000000 22 O 4.430607 0.000000 23 O 2.228605 2.228601 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509108 0.9067524 0.6858274 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6123420115 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000177 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.113406995816 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001198755 0.001607432 -0.001831455 2 1 -0.001979854 -0.000792096 0.003430196 3 6 -0.001196430 -0.001605968 -0.001832061 4 1 -0.001979422 0.000792274 0.003430053 5 6 0.045131642 0.014895013 -0.031292685 6 1 0.001113840 0.000851343 -0.000936406 7 6 0.045134319 -0.014895269 -0.031292684 8 1 0.001114210 -0.000851361 -0.000936404 9 6 -0.038583162 0.010733349 0.039460511 10 1 0.000575575 -0.002041271 0.000855222 11 6 -0.038582574 -0.010733966 0.039461591 12 1 0.000575696 0.002040905 0.000855486 13 6 0.001520021 0.000053343 -0.005984555 14 1 -0.001294280 -0.000472656 -0.002552534 15 1 -0.000573179 -0.000007902 0.001226125 16 6 0.001517530 -0.000053481 -0.005981665 17 1 -0.001295051 0.000472377 -0.002552477 18 1 -0.000573486 0.000008028 0.001226954 19 6 -0.006389203 -0.000127664 0.005213123 20 6 -0.006391125 0.000127879 0.005212629 21 8 0.002253335 0.001974453 -0.002564336 22 8 0.002250913 -0.001975301 -0.002564975 23 8 -0.001150557 0.000000537 -0.010049651 ------------------------------------------------------------------- Cartesian Forces: Max 0.045134319 RMS 0.013845892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011355 at pt 71 Maximum DWI gradient std dev = 0.004114091 at pt 29 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65307 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389650 -0.673393 -0.673081 2 1 0 -3.085120 -1.291061 -1.252440 3 6 0 -2.389636 0.673482 -0.673063 4 1 0 -3.085102 1.291174 -1.252403 5 6 0 -1.256436 -1.305667 0.035721 6 1 0 -1.249691 -2.416708 0.009572 7 6 0 -1.256406 1.305728 0.035738 8 1 0 -1.249647 2.416768 0.009599 9 6 0 0.080250 0.763518 -0.951246 10 1 0 -0.036690 1.260349 -1.935063 11 6 0 0.080207 -0.763477 -0.951261 12 1 0 -0.036759 -1.260275 -1.935092 13 6 0 -1.029813 -0.761259 1.437490 14 1 0 -1.805342 -1.150196 2.145903 15 1 0 -0.036498 -1.140424 1.803012 16 6 0 -1.029737 0.761297 1.437488 17 1 0 -1.805166 1.150315 2.145965 18 1 0 -0.036356 1.140363 1.802935 19 6 0 1.345621 -1.140297 -0.223586 20 6 0 1.345701 1.140243 -0.223575 21 8 0 1.825891 -2.214830 0.102085 22 8 0 1.826074 2.214733 0.102089 23 8 0 2.007479 -0.000054 0.260871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095833 0.000000 3 C 1.346876 2.163055 0.000000 4 H 2.163052 2.582235 1.095833 0.000000 5 C 1.478629 2.236885 2.388211 3.427370 0.000000 6 H 2.191955 2.495707 3.363739 4.325471 1.111369 7 C 2.388218 3.427377 1.478630 2.236884 2.611395 8 H 3.363741 4.325471 2.191951 2.495698 3.722533 9 C 2.870975 3.785708 2.487133 3.223131 2.653745 10 H 3.296722 4.033434 2.733754 3.124067 3.457775 11 C 2.487105 3.223096 2.870953 3.785692 1.747775 12 H 2.733715 3.124014 3.296690 4.033404 2.318141 13 C 2.512247 3.426471 2.891719 3.958816 1.520755 14 H 2.918120 3.634063 3.407898 4.375678 2.185941 15 H 3.447677 4.318863 3.867618 4.954010 2.153804 16 C 2.891747 3.958849 2.512262 3.426486 2.507725 17 H 3.408013 4.375815 2.918201 3.634142 3.284217 18 H 3.867603 4.953998 3.447676 4.318875 3.254951 19 C 3.791080 4.551124 4.176598 5.157695 2.620169 20 C 4.176623 5.157710 3.791128 4.551185 3.580619 21 O 4.554964 5.177463 5.168547 6.184219 3.214300 22 O 5.168606 6.184268 4.555056 5.177573 4.679689 23 O 4.545371 5.467301 4.545384 5.467326 3.522565 6 7 8 9 10 6 H 0.000000 7 C 3.722533 0.000000 8 H 4.833475 1.111368 0.000000 9 C 3.578513 1.747792 2.329181 0.000000 10 H 4.332865 2.318151 2.567154 1.108337 0.000000 11 C 2.329163 2.653735 3.578508 1.526995 2.253309 12 H 2.567151 3.457756 4.332846 2.253305 2.520623 13 C 2.197227 2.507725 3.490996 3.043558 4.055528 14 H 2.544937 3.284157 4.194737 4.100011 5.058966 15 H 2.513397 3.255010 4.164333 3.350308 4.442625 16 C 3.490994 1.520751 2.197227 2.634032 3.550957 17 H 4.194804 2.185943 2.544910 3.646522 4.449091 18 H 4.164263 2.153799 2.513431 2.782287 3.739923 19 C 2.901591 3.580618 4.409365 2.398992 3.256230 20 C 4.409344 2.620226 2.901674 1.507578 2.203320 21 O 3.083589 4.679667 5.560502 3.609339 4.438023 22 O 5.560498 3.214401 3.083737 2.502686 2.920741 23 O 4.063561 3.522598 4.063623 2.401350 3.254131 11 12 13 14 15 11 C 0.000000 12 H 1.108338 0.000000 13 C 2.634062 3.550984 0.000000 14 H 3.646542 4.449103 1.120074 0.000000 15 H 2.782396 3.740025 1.124298 1.801798 0.000000 16 C 3.043523 4.055497 1.522556 2.181105 2.176391 17 H 4.100005 5.058976 2.181106 2.300511 2.914324 18 H 3.350192 4.442512 2.176390 2.914378 2.280787 19 C 1.507573 2.203321 2.923274 3.942479 2.453029 20 C 2.398990 3.256221 3.466686 4.559562 3.349474 21 O 2.502674 2.920742 3.471487 4.300754 2.741532 22 O 3.609339 4.438010 4.335425 5.356034 4.197546 23 O 2.401345 3.254124 3.344998 4.406106 2.802943 16 17 18 19 20 16 C 0.000000 17 H 1.120074 0.000000 18 H 1.124299 1.801793 0.000000 19 C 3.466634 4.559510 3.349337 0.000000 20 C 2.923258 3.942434 2.452922 2.280541 0.000000 21 O 4.335349 5.355952 4.197401 1.221205 3.404872 22 O 3.471516 4.300735 2.741495 3.404868 1.221206 23 O 3.344962 4.406041 2.802816 1.404603 1.404606 21 22 23 21 O 0.000000 22 O 4.429563 0.000000 23 O 2.227873 2.227869 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550787 0.9099275 0.6870008 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0542667383 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000192 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.122383298896 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000691616 0.001291071 -0.001388625 2 1 -0.001892984 -0.000790241 0.003529859 3 6 -0.000689219 -0.001289549 -0.001389232 4 1 -0.001892549 0.000790434 0.003529723 5 6 0.043609044 0.014517792 -0.030740503 6 1 0.001199485 0.000846551 -0.001000533 7 6 0.043612346 -0.014518284 -0.030740853 8 1 0.001199861 -0.000846584 -0.001000529 9 6 -0.037165951 0.009833479 0.039101232 10 1 0.000365065 -0.002018702 0.001017406 11 6 -0.037164881 -0.009833977 0.039101939 12 1 0.000365201 0.002018351 0.001017624 13 6 0.001690716 0.000072120 -0.006716575 14 1 -0.001339308 -0.000459339 -0.002709874 15 1 -0.000623223 -0.000049680 0.001225569 16 6 0.001688278 -0.000072248 -0.006713751 17 1 -0.001340081 0.000459078 -0.002709844 18 1 -0.000623533 0.000049807 0.001226410 19 6 -0.006945429 -0.000117746 0.005886732 20 6 -0.006947476 0.000117990 0.005886312 21 8 0.002328788 0.002063015 -0.002869446 22 8 0.002326206 -0.002063889 -0.002870148 23 8 -0.001068741 0.000000547 -0.010672895 ------------------------------------------------------------------- Cartesian Forces: Max 0.043612346 RMS 0.013525337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014458 at pt 71 Maximum DWI gradient std dev = 0.004087532 at pt 29 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91840 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389792 -0.672958 -0.673467 2 1 0 -3.093424 -1.294732 -1.237652 3 6 0 -2.389778 0.673048 -0.673450 4 1 0 -3.093404 1.294846 -1.237615 5 6 0 -1.241256 -1.300615 0.024943 6 1 0 -1.244446 -2.413125 0.005192 7 6 0 -1.241224 1.300676 0.024960 8 1 0 -1.244399 2.413185 0.005218 9 6 0 0.067347 0.766848 -0.937459 10 1 0 -0.035514 1.251910 -1.930637 11 6 0 0.067304 -0.766807 -0.937474 12 1 0 -0.035583 -1.251837 -1.930666 13 6 0 -1.029184 -0.761222 1.434964 14 1 0 -1.811310 -1.152179 2.134265 15 1 0 -0.039115 -1.140757 1.808262 16 6 0 -1.029110 0.761261 1.434962 17 1 0 -1.811138 1.152297 2.134328 18 1 0 -0.038974 1.140697 1.808188 19 6 0 1.343067 -1.140346 -0.221371 20 6 0 1.343146 1.140292 -0.221360 21 8 0 1.826524 -2.214272 0.101280 22 8 0 1.826707 2.214174 0.101284 23 8 0 2.007216 -0.000054 0.257949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095447 0.000000 3 C 1.346006 2.164624 0.000000 4 H 2.164621 2.589578 1.095447 0.000000 5 C 1.483531 2.241585 2.387928 3.429420 0.000000 6 H 2.191022 2.492826 3.361072 4.325767 1.112689 7 C 2.387936 3.429427 1.483533 2.241584 2.601291 8 H 3.361074 4.325767 2.191018 2.492817 3.713854 9 C 2.860117 3.785591 2.473047 3.218575 2.629271 10 H 3.290626 4.039360 2.730964 3.135733 3.434166 11 C 2.473020 3.218542 2.860095 3.785575 1.709833 12 H 2.730925 3.135682 3.290594 4.039330 2.297920 13 C 2.510881 3.418858 2.890286 3.953618 1.524493 14 H 2.906485 3.610257 3.398432 4.359044 2.190030 15 H 3.450145 4.316260 3.869677 4.953606 2.156600 16 C 2.890314 3.953652 2.510897 3.418873 2.506889 17 H 3.398545 4.359180 2.906565 3.610335 3.284973 18 H 3.869664 4.953596 3.450145 4.316274 3.253529 19 C 3.789074 4.554021 4.174554 5.161897 2.600978 20 C 4.174579 5.161913 3.789120 4.554080 3.563402 21 O 4.555569 5.181137 5.168561 6.189688 3.201855 22 O 5.168620 6.189738 4.555659 5.181245 4.666044 23 O 4.544669 5.470789 4.544681 5.470814 3.506896 6 7 8 9 10 6 H 0.000000 7 C 3.713855 0.000000 8 H 4.826310 1.112689 0.000000 9 C 3.566738 1.709848 2.306457 0.000000 10 H 4.317573 2.297929 2.560762 1.110076 0.000000 11 C 2.306441 2.629261 3.566733 1.533655 2.252147 12 H 2.560759 3.434147 4.317554 2.252143 2.503747 13 C 2.195306 2.506889 3.488172 3.027502 4.045658 14 H 2.538557 3.284914 4.191187 4.080135 5.045446 15 H 2.514518 3.253586 4.163433 3.345037 4.438945 16 C 3.488171 1.524489 2.195306 2.613547 3.543336 17 H 4.191252 2.190034 2.538530 3.621208 4.436970 18 H 4.163365 2.156594 2.514552 2.773020 3.740481 19 C 2.892494 3.563401 4.401579 2.403670 3.247301 20 C 4.401560 2.601032 2.892574 1.509941 2.198816 21 O 3.078901 4.666022 5.554561 3.613967 4.428351 22 O 5.554557 3.201953 3.079046 2.503814 2.919336 23 O 4.057105 3.506928 4.057166 2.404211 3.245007 11 12 13 14 15 11 C 0.000000 12 H 1.110077 0.000000 13 C 2.613576 3.543361 0.000000 14 H 3.621227 4.436981 1.119639 0.000000 15 H 2.773126 3.740579 1.124116 1.801967 0.000000 16 C 3.027469 4.045629 1.522483 2.182227 2.176491 17 H 4.080131 5.045457 2.182228 2.304477 2.916245 18 H 3.344925 4.438835 2.176490 2.916296 2.281454 19 C 1.509935 2.198816 2.918005 3.936910 2.455572 20 C 2.403668 3.247291 3.462242 4.555765 3.351596 21 O 2.503801 2.919337 3.470610 4.300571 2.747149 22 O 3.613968 4.428338 4.334489 5.357286 4.201265 23 O 2.404205 3.244999 3.344318 4.407845 2.809296 16 17 18 19 20 16 C 0.000000 17 H 1.119638 0.000000 18 H 1.124117 1.801962 0.000000 19 C 3.462191 4.555715 3.351463 0.000000 20 C 2.917990 3.936867 2.455468 2.280637 0.000000 21 O 4.334414 5.357206 4.201123 1.221128 3.404534 22 O 3.470640 4.300554 2.747115 3.404529 1.221128 23 O 3.344284 4.407782 2.809172 1.403961 1.403964 21 22 23 21 O 0.000000 22 O 4.428446 0.000000 23 O 2.227096 2.227091 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594234 0.9131895 0.6881808 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5175334362 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000210 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.131024719813 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259342 0.001013504 -0.000932480 2 1 -0.001769508 -0.000763578 0.003583884 3 6 -0.000256880 -0.001011921 -0.000933082 4 1 -0.001769069 0.000763790 0.003583756 5 6 0.040515030 0.013472429 -0.029019652 6 1 0.001245668 0.000792770 -0.001040797 7 6 0.040518998 -0.013473182 -0.029020384 8 1 0.001246058 -0.000792823 -0.001040793 9 6 -0.034247972 0.008591745 0.037429761 10 1 0.000199417 -0.001959523 0.001112739 11 6 -0.034246410 -0.008592127 0.037430024 12 1 0.000199569 0.001959203 0.001112923 13 6 0.001764928 0.000080615 -0.007287341 14 1 -0.001357633 -0.000426740 -0.002809344 15 1 -0.000670071 -0.000091208 0.001197335 16 6 0.001762562 -0.000080735 -0.007284630 17 1 -0.001358404 0.000426496 -0.002809357 18 1 -0.000670392 0.000091339 0.001198179 19 6 -0.007324214 -0.000119600 0.006469456 20 6 -0.007326360 0.000119866 0.006469116 21 8 0.002378676 0.002101338 -0.003131591 22 8 0.002375946 -0.002102218 -0.003132344 23 8 -0.000950597 0.000000560 -0.011145379 ------------------------------------------------------------------- Cartesian Forces: Max 0.040518998 RMS 0.012724363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018130 at pt 71 Maximum DWI gradient std dev = 0.004758612 at pt 39 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18372 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389782 -0.672602 -0.673688 2 1 0 -3.101899 -1.298614 -1.221609 3 6 0 -2.389767 0.672692 -0.673671 4 1 0 -3.101878 1.298729 -1.221573 5 6 0 -1.226368 -1.295695 0.014182 6 1 0 -1.238664 -2.409537 0.000329 7 6 0 -1.226334 1.295755 0.014199 8 1 0 -1.238616 2.409597 0.000355 9 6 0 0.054825 0.769904 -0.923478 10 1 0 -0.034869 1.243103 -1.925541 11 6 0 0.054783 -0.769863 -0.923493 12 1 0 -0.034937 -1.243032 -1.925569 13 6 0 -1.028497 -0.761180 1.432044 14 1 0 -1.817850 -1.154147 2.121402 15 1 0 -0.042120 -1.141315 1.813772 16 6 0 -1.028424 0.761218 1.432044 17 1 0 -1.817681 1.154264 2.121465 18 1 0 -0.041980 1.141255 1.813702 19 6 0 1.340203 -1.140403 -0.218770 20 6 0 1.340281 1.140349 -0.218759 21 8 0 1.827221 -2.213668 0.100342 22 8 0 1.827403 2.213571 0.100346 23 8 0 2.006978 -0.000054 0.254682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095089 0.000000 3 C 1.345294 2.166430 0.000000 4 H 2.166427 2.597344 1.095089 0.000000 5 C 1.488268 2.246065 2.387716 3.431569 0.000000 6 H 2.190049 2.489765 3.358489 4.326182 1.113996 7 C 2.387724 3.431576 1.488270 2.246064 2.591449 8 H 3.358492 4.326182 2.190045 2.489755 3.705337 9 C 2.849442 3.785836 2.459244 3.214543 2.605256 10 H 3.283699 4.045061 2.727287 3.147254 3.409940 11 C 2.459219 3.214513 2.849421 3.785820 1.672448 12 H 2.727250 3.147206 3.283667 4.045032 2.277041 13 C 2.508994 3.410236 2.888439 3.947634 1.528133 14 H 2.893359 3.584046 3.387753 4.340601 2.193232 15 H 3.452342 4.312834 3.871620 4.952702 2.159815 16 C 2.888467 3.947668 2.509009 3.410251 2.506073 17 H 3.387864 4.340735 2.893438 3.584123 3.285208 18 H 3.871610 4.952695 3.452344 4.312849 3.252656 19 C 3.786631 4.556642 4.172160 5.165952 2.581795 20 C 4.172184 5.165967 3.786675 4.556698 3.546302 21 O 4.555999 5.184700 5.168478 6.195193 3.189750 22 O 5.168537 6.195242 4.556087 5.184806 4.652729 23 O 4.543753 5.474151 4.543765 5.474174 3.491569 6 7 8 9 10 6 H 0.000000 7 C 3.705338 0.000000 8 H 4.819134 1.113996 0.000000 9 C 3.554627 1.672461 2.283648 0.000000 10 H 4.301148 2.277049 2.553192 1.111797 0.000000 11 C 2.283634 2.605245 3.554622 1.539766 2.250371 12 H 2.553189 3.409921 4.301130 2.250367 2.486135 13 C 2.193413 2.506073 3.485356 3.011028 4.034579 14 H 2.531880 3.285151 4.187437 4.059579 5.030267 15 H 2.515687 3.252712 4.162818 3.339864 4.434858 16 C 3.485355 1.528130 2.193414 2.592679 3.534507 17 H 4.187501 2.193236 2.531854 3.595232 4.423186 18 H 4.162752 2.159809 2.515721 2.763952 3.740637 19 C 2.882578 3.546301 4.393269 2.407920 3.238053 20 C 4.393250 2.581847 2.882657 1.512037 2.194242 21 O 3.073763 4.652706 5.548327 3.618190 4.418241 22 O 5.548324 3.189846 3.073905 2.504880 2.917890 23 O 4.050247 3.491599 4.050306 2.406616 3.235422 11 12 13 14 15 11 C 0.000000 12 H 1.111798 0.000000 13 C 2.592706 3.534531 0.000000 14 H 3.595249 4.423195 1.119248 0.000000 15 H 2.764053 3.740731 1.123904 1.802226 0.000000 16 C 3.010996 4.034550 1.522398 2.183354 2.176728 17 H 4.059576 5.030277 2.183355 2.308411 2.918386 18 H 3.339757 4.434752 2.176727 2.918435 2.282570 19 C 1.512031 2.194243 2.911999 3.930635 2.458057 20 C 2.407917 3.238044 3.457177 4.551358 3.353835 21 O 2.504866 2.917891 3.469623 4.300443 2.753220 22 O 3.618191 4.418228 4.333443 5.358550 4.205496 23 O 2.406610 3.235415 3.343592 4.409749 2.816388 16 17 18 19 20 16 C 0.000000 17 H 1.119248 0.000000 18 H 1.123905 1.802221 0.000000 19 C 3.457129 4.551311 3.353705 0.000000 20 C 2.911984 3.930594 2.457956 2.280752 0.000000 21 O 4.333369 5.358472 4.205357 1.221032 3.404170 22 O 3.469653 4.300430 2.753188 3.404165 1.221032 23 O 3.343558 4.409688 2.816267 1.403262 1.403265 21 22 23 21 O 0.000000 22 O 4.427239 0.000000 23 O 2.226258 2.226253 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639730 0.9165425 0.6893572 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0034302562 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000232 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.138998587364 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059251 0.000763836 -0.000455085 2 1 -0.001600820 -0.000698032 0.003577292 3 6 0.000061775 -0.000762191 -0.000455688 4 1 -0.001600382 0.000698267 0.003577168 5 6 0.035559779 0.011637764 -0.025935098 6 1 0.001239774 0.000674344 -0.001049247 7 6 0.035564309 -0.011638751 -0.025936138 8 1 0.001240182 -0.000674415 -0.001049247 9 6 -0.029573736 0.006926753 0.034169869 10 1 0.000088003 -0.001846649 0.001120754 11 6 -0.029571815 -0.006927063 0.034169740 12 1 0.000088167 0.001846359 0.001120880 13 6 0.001699252 0.000070845 -0.007632223 14 1 -0.001339974 -0.000367206 -0.002827625 15 1 -0.000713202 -0.000130695 0.001133990 16 6 0.001696976 -0.000070957 -0.007629680 17 1 -0.001340733 0.000366978 -0.002827703 18 1 -0.000713544 0.000130830 0.001134827 19 6 -0.007448413 -0.000139532 0.006928190 20 6 -0.007450631 0.000139814 0.006927939 21 8 0.002406867 0.002067404 -0.003328556 22 8 0.002404004 -0.002068268 -0.003329351 23 8 -0.000755088 0.000000567 -0.011405006 ------------------------------------------------------------------- Cartesian Forces: Max 0.035564309 RMS 0.011357327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021906 at pt 71 Maximum DWI gradient std dev = 0.006363389 at pt 39 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44902 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389633 -0.672318 -0.673693 2 1 0 -3.110923 -1.302819 -1.203579 3 6 0 -2.389616 0.672409 -0.673677 4 1 0 -3.110899 1.302935 -1.203543 5 6 0 -1.211915 -1.291046 0.003495 6 1 0 -1.232210 -2.406055 -0.005217 7 6 0 -1.211880 1.291105 0.003511 8 1 0 -1.232159 2.406114 -0.005191 9 6 0 0.042917 0.772590 -0.909267 10 1 0 -0.034519 1.233651 -1.919822 11 6 0 0.042876 -0.772549 -0.909282 12 1 0 -0.034586 -1.233581 -1.919849 13 6 0 -1.027773 -0.761137 1.428592 14 1 0 -1.825291 -1.156061 2.106822 15 1 0 -0.045720 -1.142173 1.819727 16 6 0 -1.027700 0.761175 1.428593 17 1 0 -1.825127 1.156177 2.106885 18 1 0 -0.045583 1.142114 1.819662 19 6 0 1.336932 -1.140483 -0.215615 20 6 0 1.337010 1.140430 -0.215604 21 8 0 1.828031 -2.213008 0.099216 22 8 0 1.828212 2.212910 0.099219 23 8 0 2.006800 -0.000054 0.250899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094793 0.000000 3 C 1.344726 2.168549 0.000000 4 H 2.168546 2.605755 1.094793 0.000000 5 C 1.492791 2.250199 2.387613 3.433922 0.000000 6 H 2.189140 2.486517 3.356094 4.326901 1.115228 7 C 2.387622 3.433930 1.492794 2.250199 2.582151 8 H 3.356097 4.326901 2.189136 2.486507 3.697226 9 C 2.839111 3.786905 2.445968 3.211607 2.581924 10 H 3.275990 4.051043 2.722931 3.159426 3.385189 11 C 2.445945 3.211580 2.839090 3.786888 1.636002 12 H 2.722896 3.159380 3.275959 4.051013 2.255805 13 C 2.506423 3.400185 2.886036 3.940552 1.531540 14 H 2.878151 3.554313 3.375342 4.319487 2.195094 15 H 3.454249 4.308324 3.873450 4.951165 2.163532 16 C 2.886065 3.940586 2.506438 3.400200 2.505284 17 H 3.375451 4.319618 2.878229 3.554389 3.284688 18 H 3.873442 4.951161 3.454252 4.308340 3.252547 19 C 3.783689 4.559149 4.169360 5.170058 2.562675 20 C 4.169384 5.170074 3.783730 4.559202 3.529461 21 O 4.556293 5.188351 5.168321 6.200973 3.178121 22 O 5.168379 6.201023 4.556379 5.188454 4.639961 23 O 4.542624 5.477572 4.542634 5.477593 3.476780 6 7 8 9 10 6 H 0.000000 7 C 3.697226 0.000000 8 H 4.812169 1.115227 0.000000 9 C 3.542180 1.636013 2.260880 0.000000 10 H 4.283414 2.255812 2.544568 1.113461 0.000000 11 C 2.260867 2.581912 3.542174 1.545138 2.247669 12 H 2.544566 3.385170 4.283396 2.247666 2.467232 13 C 2.191656 2.505284 3.482670 2.994041 4.022140 14 H 2.524864 3.284633 4.183479 4.038154 5.013128 15 H 2.517057 3.252600 4.162728 3.334903 4.430450 16 C 3.482669 1.531537 2.191657 2.571369 3.524418 17 H 4.183541 2.195099 2.524840 3.568459 4.407567 18 H 4.162664 2.163527 2.517091 2.755256 3.740620 19 C 2.871660 3.529459 4.384389 2.411530 3.228268 20 C 4.384371 2.562723 2.871735 1.513655 2.189552 21 O 3.068102 4.639938 5.541837 3.621804 4.407387 22 O 5.541834 3.178213 3.068241 2.505762 2.916375 23 O 4.042972 3.476808 4.043029 2.408277 3.225064 11 12 13 14 15 11 C 0.000000 12 H 1.113461 0.000000 13 C 2.571396 3.524440 0.000000 14 H 3.568476 4.407575 1.118927 0.000000 15 H 2.755352 3.740709 1.123656 1.802634 0.000000 16 C 2.994011 4.022113 1.522313 2.184477 2.177155 17 H 4.038153 5.013139 2.184479 2.312237 2.920815 18 H 3.334801 4.430349 2.177154 2.920862 2.284287 19 C 1.513649 2.189553 2.905021 3.923470 2.460558 20 C 2.411526 3.228259 3.451309 4.546172 3.356306 21 O 2.505748 2.916375 3.468542 4.300510 2.760034 22 O 3.621804 4.407374 4.332301 5.359899 4.210504 23 O 2.408271 3.225057 3.342880 4.411999 2.824624 16 17 18 19 20 16 C 0.000000 17 H 1.118927 0.000000 18 H 1.123657 1.802630 0.000000 19 C 3.451262 4.546127 3.356181 0.000000 20 C 2.905008 3.923431 2.460461 2.280913 0.000000 21 O 4.332229 5.359823 4.210369 1.220903 3.403786 22 O 3.468573 4.300499 2.760005 3.403780 1.220904 23 O 3.342847 4.411941 2.824507 1.402476 1.402479 21 22 23 21 O 0.000000 22 O 4.425917 0.000000 23 O 2.225338 2.225333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687803 0.9199923 0.6905092 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5139214604 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000266 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.145927354701 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196924 0.000538040 0.000051042 2 1 -0.001366636 -0.000566601 0.003486639 3 6 0.000199473 -0.000536324 0.000050449 4 1 -0.001366201 0.000566862 0.003486516 5 6 0.028571000 0.008944385 -0.021378444 6 1 0.001162250 0.000470756 -0.001013449 7 6 0.028575776 -0.008945493 -0.021379574 8 1 0.001162674 -0.000470842 -0.001013449 9 6 -0.023022462 0.004815723 0.029088182 10 1 0.000042471 -0.001653479 0.001017933 11 6 -0.023020498 -0.004816105 0.029087809 12 1 0.000042638 0.001653236 0.001018025 13 6 0.001425421 0.000029323 -0.007654488 14 1 -0.001268860 -0.000268783 -0.002727486 15 1 -0.000752313 -0.000164809 0.001022295 16 6 0.001423248 -0.000029428 -0.007652168 17 1 -0.001269586 0.000268564 -0.002727653 18 1 -0.000752694 0.000164950 0.001023099 19 6 -0.007199865 -0.000184709 0.007204404 20 6 -0.007202088 0.000184976 0.007204247 21 8 0.002418026 0.001924886 -0.003423530 22 8 0.002415060 -0.001925699 -0.003424352 23 8 -0.000413757 0.000000573 -0.011346048 ------------------------------------------------------------------- Cartesian Forces: Max 0.029088182 RMS 0.009378869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025139 at pt 71 Maximum DWI gradient std dev = 0.009826828 at pt 59 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71427 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389370 -0.672116 -0.673346 2 1 0 -3.121188 -1.307484 -1.182259 3 6 0 -2.389353 0.672208 -0.673330 4 1 0 -3.121161 1.307603 -1.182224 5 6 0 -1.198243 -1.286956 -0.007010 6 1 0 -1.224874 -2.402909 -0.011812 7 6 0 -1.198205 1.287015 -0.006994 8 1 0 -1.224820 2.402968 -0.011785 9 6 0 0.032101 0.774707 -0.894817 10 1 0 -0.034053 1.223124 -1.913529 11 6 0 0.032061 -0.774666 -0.894833 12 1 0 -0.034119 -1.223056 -1.913556 13 6 0 -1.027080 -0.761108 1.424341 14 1 0 -1.834260 -1.157789 2.089670 15 1 0 -0.050329 -1.143491 1.826436 16 6 0 -1.027008 0.761146 1.424343 17 1 0 -1.834102 1.157903 2.089732 18 1 0 -0.050194 1.143433 1.826377 19 6 0 1.333102 -1.140617 -0.211572 20 6 0 1.333179 1.140564 -0.211561 21 8 0 1.829058 -2.212280 0.097796 22 8 0 1.829238 2.212182 0.097799 23 8 0 2.006787 -0.000053 0.246283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094642 0.000000 3 C 1.344324 2.171123 0.000000 4 H 2.171120 2.615087 1.094643 0.000000 5 C 1.496936 2.253741 2.387687 3.436638 0.000000 6 H 2.188453 2.483125 3.354097 4.328241 1.116281 7 C 2.387697 3.436647 1.496939 2.253742 2.573971 8 H 3.354100 4.328242 2.188449 2.483115 3.690023 9 C 2.829465 3.789641 2.433722 3.210864 2.559767 10 H 3.267646 4.058219 2.718279 3.173670 3.360158 11 C 2.433702 3.210840 2.829444 3.789624 1.601349 12 H 2.718246 3.173629 3.267616 4.058190 2.234768 13 C 2.502808 3.387947 2.882778 3.931784 1.534464 14 H 2.859770 3.519106 3.360236 4.294130 2.194827 15 H 3.455752 4.302245 3.875129 4.948727 2.167905 16 C 2.882806 3.931818 2.502823 3.387962 2.504559 17 H 3.360341 4.294258 2.859845 3.519179 3.282983 18 H 3.875123 4.948726 3.455756 4.302263 3.253631 19 C 3.780150 4.561884 4.166081 5.174593 2.543810 20 C 4.166105 5.174609 3.780189 4.561933 3.513231 21 O 4.556524 5.192508 5.168162 6.207471 3.167296 22 O 5.168220 6.207521 4.556607 5.192608 4.628239 23 O 4.541320 5.481445 4.541329 5.481465 3.463018 6 7 8 9 10 6 H 0.000000 7 C 3.690024 0.000000 8 H 4.805877 1.116281 0.000000 9 C 3.529438 1.601357 2.238489 0.000000 10 H 4.264118 2.234773 2.535071 1.115002 0.000000 11 C 2.238479 2.559754 3.529431 1.549373 2.243498 12 H 2.535070 3.360138 4.264100 2.243495 2.446180 13 C 2.190244 2.504558 3.480365 2.976422 4.008074 14 H 2.517519 3.282930 4.179296 4.015596 4.993505 15 H 2.518897 3.253681 4.163635 3.330390 4.425887 16 C 3.480365 1.534461 2.190245 2.549589 3.512944 17 H 4.179357 2.194833 2.517495 3.540775 4.389821 18 H 4.163575 2.167900 2.518931 2.747295 3.740790 19 C 2.859463 3.513227 4.374915 2.414103 3.217615 20 C 4.374898 2.543855 2.859534 1.514428 2.184682 21 O 3.061838 4.628215 5.535224 3.624421 4.395295 22 O 5.535222 3.167384 3.061973 2.506256 2.914709 23 O 4.035339 3.463043 4.035393 2.408682 3.213407 11 12 13 14 15 11 C 0.000000 12 H 1.115002 0.000000 13 C 2.549614 3.512965 0.000000 14 H 3.540790 4.389827 1.118731 0.000000 15 H 2.747385 3.740873 1.123360 1.803304 0.000000 16 C 2.976394 4.008049 1.522254 2.185549 2.177894 17 H 4.015596 4.993517 2.185551 2.315692 2.923625 18 H 3.330293 4.425791 2.177893 2.923669 2.286924 19 C 1.514422 2.184683 2.896670 3.915124 2.463203 20 C 2.414099 3.217606 3.444322 4.539907 3.359231 21 O 2.506241 2.914709 3.467441 4.301095 2.768141 22 O 3.624420 4.395282 4.331133 5.361480 4.216811 23 O 2.408675 3.213400 3.342361 4.414983 2.834795 16 17 18 19 20 16 C 0.000000 17 H 1.118730 0.000000 18 H 1.123361 1.803300 0.000000 19 C 3.444277 4.539865 3.359111 0.000000 20 C 2.896657 3.915088 2.463111 2.281181 0.000000 21 O 4.331063 5.361407 4.216680 1.220714 3.403405 22 O 3.467472 4.301087 2.768116 3.403399 1.220714 23 O 3.342329 4.414928 2.834683 1.401559 1.401563 21 22 23 21 O 0.000000 22 O 4.424462 0.000000 23 O 2.224316 2.224310 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739272 0.9235263 0.6915825 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0489413561 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000322 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.151430272448 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026417 0.000344201 0.000584757 2 1 -0.001019356 -0.000315240 0.003275273 3 6 0.000028938 -0.000342403 0.000584192 4 1 -0.001018950 0.000315536 0.003275138 5 6 0.019715537 0.005478761 -0.015481502 6 1 0.000982547 0.000157106 -0.000912959 7 6 0.019719999 -0.005479783 -0.015482350 8 1 0.000982977 -0.000157188 -0.000912952 9 6 -0.014844230 0.002389235 0.022116927 10 1 0.000076355 -0.001335169 0.000776361 11 6 -0.014842733 -0.002389908 0.022116639 12 1 0.000076509 0.001334971 0.000776404 13 6 0.000831243 -0.000065685 -0.007195738 14 1 -0.001109961 -0.000113681 -0.002446725 15 1 -0.000788467 -0.000185934 0.000837798 16 6 0.000829170 0.000065600 -0.007193696 17 1 -0.001110608 0.000113453 -0.002447013 18 1 -0.000788914 0.000186077 0.000838527 19 6 -0.006382017 -0.000263215 0.007183719 20 6 -0.006384120 0.000263413 0.007183642 21 8 0.002417227 0.001614289 -0.003349174 22 8 0.002414193 -0.001614986 -0.003349995 23 8 0.000188244 0.000000550 -0.010777271 ------------------------------------------------------------------- Cartesian Forces: Max 0.022116927 RMS 0.006855563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000026674 at pt 47 Maximum DWI gradient std dev = 0.018724490 at pt 59 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26505 NET REACTION COORDINATE UP TO THIS POINT = 3.97933 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389121 -0.672051 -0.672267 2 1 0 -3.134042 -1.312623 -1.155409 3 6 0 -2.389101 0.672145 -0.672251 4 1 0 -3.134010 1.312744 -1.155375 5 6 0 -1.186290 -1.284120 -0.017041 6 1 0 -1.216510 -2.400681 -0.020109 7 6 0 -1.186248 1.284179 -0.017026 8 1 0 -1.216452 2.400739 -0.020083 9 6 0 0.023494 0.775849 -0.880369 10 1 0 -0.032454 1.210962 -1.906882 11 6 0 0.023455 -0.775809 -0.880385 12 1 0 -0.032518 -1.210895 -1.906908 13 6 0 -1.026686 -0.761138 1.418792 14 1 0 -1.845943 -1.158888 2.068614 15 1 0 -0.056821 -1.145596 1.834360 16 6 0 -1.026616 0.761176 1.418795 17 1 0 -1.845792 1.159002 2.068674 18 1 0 -0.056689 1.145541 1.834308 19 6 0 1.328540 -1.140872 -0.205969 20 6 0 1.328614 1.140819 -0.205958 21 8 0 1.830561 -2.211525 0.095884 22 8 0 1.830738 2.211426 0.095886 23 8 0 2.007309 -0.000053 0.240250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094836 0.000000 3 C 1.344196 2.174323 0.000000 4 H 2.174320 2.625368 1.094836 0.000000 5 C 1.500250 2.256198 2.388101 3.439931 0.000000 6 H 2.188261 2.479860 3.352986 4.330723 1.116974 7 C 2.388112 3.439941 1.500253 2.256199 2.568299 8 H 3.352990 4.330725 2.188257 2.479849 3.684984 9 C 2.821423 3.795707 2.423774 3.214610 2.540154 10 H 3.259431 4.068543 2.714484 3.192926 3.335906 11 C 2.423757 3.214590 2.821403 3.795690 1.570740 12 H 2.714455 3.192890 3.259402 4.068515 2.215434 13 C 2.497337 3.372180 2.878009 3.920222 1.536425 14 H 2.836279 3.475221 3.340665 4.261712 2.191069 15 H 3.456450 4.293705 3.876443 4.944800 2.173149 16 C 2.878037 3.920257 2.497352 3.372194 2.504068 17 H 3.340766 4.261834 2.836351 3.475290 3.279329 18 H 3.876441 4.944803 3.456456 4.293724 3.256800 19 C 3.776007 4.565695 4.162367 5.180344 2.525981 20 C 4.162391 5.180361 3.776042 4.565739 3.498681 21 O 4.556945 5.198176 5.168281 6.215552 3.158199 22 O 5.168337 6.215602 4.557024 5.198270 4.618881 23 O 4.540139 5.486729 4.540146 5.486745 3.451681 6 7 8 9 10 6 H 0.000000 7 C 3.684985 0.000000 8 H 4.801421 1.116974 0.000000 9 C 3.516817 1.570744 2.217617 0.000000 10 H 4.243332 2.215436 2.525358 1.116325 0.000000 11 C 2.217610 2.540141 3.516809 1.551658 2.236980 12 H 2.525359 3.335886 4.243314 2.236978 2.421857 13 C 2.189651 2.504067 3.479057 2.958267 3.992215 14 H 2.510180 3.279279 4.174909 3.991805 4.970866 15 H 2.521740 3.256845 4.166557 3.326884 4.421635 16 C 3.479058 1.536423 2.189652 2.527667 3.500114 17 H 4.174967 2.191076 2.510157 3.512534 4.369891 18 H 4.166502 2.173146 2.521773 2.740908 3.741841 19 C 2.845863 3.498675 4.365152 2.414908 3.205703 20 C 4.365137 2.526021 2.845929 1.513728 2.179580 21 O 3.055139 4.618856 5.529079 3.625322 4.381245 22 O 5.529079 3.158282 3.055267 2.506010 2.912644 23 O 4.027879 3.451702 4.027929 2.406934 3.199588 11 12 13 14 15 11 C 0.000000 12 H 1.116326 0.000000 13 C 2.527691 3.500133 0.000000 14 H 3.512548 4.369896 1.118775 0.000000 15 H 2.740990 3.741917 1.123006 1.804441 0.000000 16 C 2.958242 3.992192 1.522313 2.186369 2.179214 17 H 3.991807 4.970878 2.186371 2.317890 2.926857 18 H 3.326795 4.421546 2.179213 2.926897 2.291137 19 C 1.513722 2.179582 2.886370 3.905303 2.466210 20 C 2.414903 3.205694 3.435795 4.532124 3.363039 21 O 2.505995 2.912644 3.466636 4.303068 2.778618 22 O 3.625321 4.381232 4.330253 5.363643 4.225491 23 O 2.406927 3.199581 3.342654 4.419657 2.848524 16 17 18 19 20 16 C 0.000000 17 H 1.118775 0.000000 18 H 1.123007 1.804438 0.000000 19 C 3.435753 4.532086 3.362926 0.000000 20 C 2.886358 3.905271 2.466126 2.281691 0.000000 21 O 4.330185 5.363574 4.225367 1.220425 3.403126 22 O 3.466668 4.303065 2.778598 3.403120 1.220425 23 O 3.342624 4.419607 2.848420 1.400467 1.400470 21 22 23 21 O 0.000000 22 O 4.422951 0.000000 23 O 2.223216 2.223209 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794690 0.9270000 0.6924009 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5905953816 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000418 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.155229291849 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690262 0.000240499 0.001101105 2 1 -0.000457707 0.000153152 0.002885708 3 6 -0.000687907 -0.000238589 0.001100605 4 1 -0.000457381 -0.000152817 0.002885538 5 6 0.010131452 0.001788654 -0.009039093 6 1 0.000660791 -0.000279237 -0.000716352 7 6 0.010134945 -0.001789352 -0.009039249 8 1 0.000661191 0.000279200 -0.000716323 9 6 -0.006309614 0.000181477 0.013737630 10 1 0.000192960 -0.000825329 0.000394142 11 6 -0.006309040 -0.000182689 0.013737674 12 1 0.000193064 0.000825195 0.000394217 13 6 -0.000251857 -0.000239193 -0.005992489 14 1 -0.000800266 0.000114564 -0.001883973 15 1 -0.000825022 -0.000175125 0.000537444 16 6 -0.000253868 0.000239169 -0.005990753 17 1 -0.000800726 -0.000114845 -0.001884432 18 1 -0.000825595 0.000175253 0.000538009 19 6 -0.004661875 -0.000382121 0.006625562 20 6 -0.004663612 0.000382154 0.006625498 21 8 0.002401202 0.001058134 -0.002976183 22 8 0.002398153 -0.001058623 -0.002976947 23 8 0.001220973 0.000000467 -0.009347336 ------------------------------------------------------------------- Cartesian Forces: Max 0.013737674 RMS 0.004154756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023271 at pt 71 Maximum DWI gradient std dev = 0.046756978 at pt 30 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26411 NET REACTION COORDINATE UP TO THIS POINT = 4.24344 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389595 -0.672155 -0.669561 2 1 0 -3.150345 -1.316763 -1.122508 3 6 0 -2.389572 0.672251 -0.669546 4 1 0 -3.150307 1.316889 -1.122476 5 6 0 -1.178412 -1.284107 -0.025826 6 1 0 -1.208548 -2.400981 -0.030424 7 6 0 -1.178366 1.284165 -0.025810 8 1 0 -1.208482 2.401039 -0.030397 9 6 0 0.019303 0.775533 -0.867224 10 1 0 -0.027206 1.198048 -1.900765 11 6 0 0.019264 -0.775495 -0.867239 12 1 0 -0.027269 -1.197985 -1.900789 13 6 0 -1.027662 -0.761363 1.411402 14 1 0 -1.861174 -1.157964 2.044057 15 1 0 -0.066524 -1.148827 1.842927 16 6 0 -1.027595 0.761401 1.411407 17 1 0 -1.861034 1.158074 2.044114 18 1 0 -0.066397 1.148775 1.842885 19 6 0 1.323657 -1.141371 -0.197839 20 6 0 1.323729 1.141318 -0.197829 21 8 0 1.833209 -2.211043 0.093235 22 8 0 1.833383 2.210944 0.093237 23 8 0 2.009719 -0.000053 0.232064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095180 0.000000 3 C 1.344407 2.177183 0.000000 4 H 2.177180 2.633651 1.095180 0.000000 5 C 1.501947 2.256612 2.389273 3.443282 0.000000 6 H 2.189111 2.477651 3.353812 4.334232 1.117290 7 C 2.389284 3.443293 1.501950 2.256612 2.568272 8 H 3.353816 4.334234 2.189108 2.477640 3.685272 9 C 2.817386 3.806513 2.419179 3.225624 2.526775 10 H 3.254904 4.084599 2.715352 3.220810 3.316891 11 C 2.419165 3.225609 2.817365 3.806495 1.549545 12 H 2.715327 3.220781 3.254876 4.084572 2.201825 13 C 2.488619 3.351858 2.870609 3.904521 1.536753 14 H 2.806949 3.422618 3.315499 4.220626 2.183230 15 H 3.454920 4.281584 3.876262 4.937924 2.178723 16 C 2.870637 3.904556 2.488633 3.351870 2.504493 17 H 3.315592 4.220738 2.807014 3.422680 3.273358 18 H 3.876264 4.937931 3.454928 4.281603 3.263062 19 C 3.772389 4.571921 4.159303 5.187904 2.512033 20 C 4.159326 5.187921 3.772420 4.571958 3.488980 21 O 4.558740 5.207070 5.169827 6.225728 3.153291 22 O 5.169881 6.225777 4.558812 5.207155 4.615243 23 O 4.540772 5.494984 4.540777 5.494996 3.446662 6 7 8 9 10 6 H 0.000000 7 C 3.685273 0.000000 8 H 4.802020 1.117290 0.000000 9 C 3.506864 1.549546 2.202273 0.000000 10 H 4.224542 2.201827 2.518110 1.117537 0.000000 11 C 2.202268 2.526761 3.506856 1.551029 2.228275 12 H 2.518112 3.316871 4.224524 2.228273 2.396032 13 C 2.190874 2.504491 3.480269 2.941143 3.976261 14 H 2.504893 3.273312 4.170836 3.968648 4.947307 15 H 2.526174 3.263100 4.173124 3.324974 4.418665 16 C 3.480270 1.536752 2.190875 2.507659 3.487395 17 H 4.170889 2.183237 2.504872 3.486817 4.350471 18 H 4.173076 2.178722 2.526205 2.737032 3.744180 19 C 2.833144 3.488973 4.357572 2.413283 3.193378 20 C 4.357560 2.512066 2.833201 1.511098 2.174451 21 O 3.050189 4.615218 5.526163 3.623862 4.365671 22 O 5.526164 3.153367 3.050306 2.504751 2.909260 23 O 4.023754 3.446680 4.023798 2.402441 3.183311 11 12 13 14 15 11 C 0.000000 12 H 1.117537 0.000000 13 C 2.507680 3.487411 0.000000 14 H 3.486829 4.350474 1.119056 0.000000 15 H 2.737104 3.744245 1.122555 1.805909 0.000000 16 C 2.941121 3.976240 1.522764 2.186106 2.181476 17 H 3.968651 4.947319 2.186109 2.316037 2.929596 18 H 3.324895 4.418587 2.181475 2.929631 2.297601 19 C 1.511092 2.174452 2.874502 3.894807 2.469288 20 C 2.413278 3.193369 3.426202 4.522871 3.367826 21 O 2.504736 2.909261 3.467524 4.308498 2.792617 22 O 3.623860 4.365657 4.331022 5.367029 4.237821 23 O 2.402434 3.183304 3.346060 4.428080 2.867987 16 17 18 19 20 16 C 0.000000 17 H 1.119057 0.000000 18 H 1.122557 1.805907 0.000000 19 C 3.426164 4.522837 3.367725 0.000000 20 C 2.874492 3.894779 2.469215 2.282689 0.000000 21 O 4.330959 5.366965 4.237706 1.220068 3.403324 22 O 3.467556 4.308501 2.792605 3.403317 1.220068 23 O 3.346034 4.428037 2.867893 1.399324 1.399327 21 22 23 21 O 0.000000 22 O 4.421988 0.000000 23 O 2.222366 2.222358 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2849841 0.9296204 0.6923814 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0332601538 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000526 0.000000 0.000227 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.157383231882 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001821983 0.000318401 0.001443558 2 1 0.000173087 0.000676555 0.002202064 3 6 -0.001820105 -0.000316346 0.001443219 4 1 0.000173247 -0.000676185 0.002201826 5 6 0.002944410 -0.000547993 -0.004175221 6 1 0.000249634 -0.000596951 -0.000438271 7 6 0.002946768 0.000547594 -0.004174788 8 1 0.000249951 0.000597014 -0.000438211 9 6 -0.000758648 -0.000557204 0.005952276 10 1 0.000325697 -0.000202714 0.000116318 11 6 -0.000758782 0.000555630 0.005952603 12 1 0.000325753 0.000202581 0.000116298 13 6 -0.001739705 -0.000413368 -0.003879478 14 1 -0.000381846 0.000313426 -0.000990470 15 1 -0.000815234 -0.000102227 0.000137919 16 6 -0.001741663 0.000413460 -0.003878114 17 1 -0.000381983 -0.000313802 -0.000991119 18 1 -0.000815998 0.000102297 0.000138219 19 6 -0.001778114 -0.000525042 0.005136561 20 6 -0.001779171 0.000524736 0.005136363 21 8 0.002294278 0.000359633 -0.002149123 22 8 0.002291339 -0.000359758 -0.002149730 23 8 0.002619066 0.000000263 -0.006712700 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712700 RMS 0.002155459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009660 at pt 16 Maximum DWI gradient std dev = 0.113265192 at pt 62 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25951 NET REACTION COORDINATE UP TO THIS POINT = 4.50295 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393033 -0.672180 -0.664673 2 1 0 -3.167805 -1.316554 -1.091718 3 6 0 -2.393007 0.672281 -0.664659 4 1 0 -3.167759 1.316690 -1.091688 5 6 0 -1.176794 -1.287402 -0.032830 6 1 0 -1.205341 -2.404689 -0.041062 7 6 0 -1.176744 1.287460 -0.032814 8 1 0 -1.205265 2.404747 -0.041033 9 6 0 0.020107 0.774497 -0.857530 10 1 0 -0.016741 1.190017 -1.895356 11 6 0 0.020068 -0.774463 -0.857544 12 1 0 -0.016802 -1.189960 -1.895379 13 6 0 -1.032829 -0.761923 1.403444 14 1 0 -1.877620 -1.154216 2.023493 15 1 0 -0.079767 -1.152055 1.848422 16 6 0 -1.032766 0.761960 1.403451 17 1 0 -1.877493 1.154320 2.023546 18 1 0 -0.079650 1.152007 1.848392 19 6 0 1.321593 -1.142015 -0.188297 20 6 0 1.321664 1.141961 -0.188287 21 8 0 1.838070 -2.211454 0.090258 22 8 0 1.838239 2.211355 0.090258 23 8 0 2.017032 -0.000052 0.222414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094466 0.000000 3 C 1.344461 2.176731 0.000000 4 H 2.176728 2.633244 1.094466 0.000000 5 C 1.502319 2.255264 2.391389 3.444766 0.000000 6 H 2.191139 2.477737 3.356660 4.336307 1.117682 7 C 2.391400 3.444778 1.502322 2.255263 2.574862 8 H 3.356665 4.336310 2.191136 2.477726 3.692268 9 C 2.820162 3.819702 2.422967 3.242113 2.522722 10 H 3.260234 4.105842 2.725676 3.254358 3.309431 11 C 2.422957 3.242103 2.820143 3.819684 1.541343 12 H 2.725657 3.254338 3.260209 4.105818 2.196398 13 C 2.476957 3.330401 2.860783 3.886418 1.536144 14 H 2.779254 3.375718 3.290575 4.180214 2.176548 15 H 3.449221 4.267020 3.872319 4.926930 2.181948 16 C 2.860808 3.886449 2.476970 3.330411 2.506698 17 H 3.290654 4.180310 2.779309 3.375771 3.268282 18 H 3.872324 4.926940 3.449229 4.267037 3.270082 19 C 3.774404 4.582720 4.161352 5.197656 2.507438 20 C 4.161373 5.197674 3.774428 4.582748 3.488304 21 O 4.565252 5.220795 5.175698 6.237237 3.155698 22 O 5.175747 6.237282 4.565314 5.220866 4.620268 23 O 4.548335 5.508417 4.548338 5.508424 3.452962 6 7 8 9 10 6 H 0.000000 7 C 3.692269 0.000000 8 H 4.809435 1.117681 0.000000 9 C 3.503650 1.541344 2.196798 0.000000 10 H 4.215814 2.196398 2.515288 1.118525 0.000000 11 C 2.196794 2.522709 3.503642 1.548959 2.222069 12 H 2.515290 3.309414 4.215799 2.222067 2.379977 13 C 2.194319 2.506695 3.484831 2.929379 3.965424 14 H 2.505599 3.268243 4.168999 3.952416 4.931093 15 H 2.531038 3.270113 4.181821 3.323214 4.416463 16 C 3.484834 1.536143 2.194320 2.494140 3.478170 17 H 4.169045 2.176555 2.505582 3.470698 4.338371 18 H 4.181782 2.181948 2.531065 2.733949 3.744469 19 C 2.828677 3.488296 4.357318 2.411381 3.184897 20 C 4.357310 2.507465 2.828724 1.508962 2.169729 21 O 3.052366 4.620244 5.530681 3.622043 4.353504 22 O 5.530685 3.155764 3.052467 2.503691 2.902886 23 O 4.029315 3.452975 4.029350 2.398732 3.168193 11 12 13 14 15 11 C 0.000000 12 H 1.118526 0.000000 13 C 2.494156 3.478183 0.000000 14 H 3.470707 4.338373 1.118940 0.000000 15 H 2.734007 3.744522 1.121844 1.806357 0.000000 16 C 2.929360 3.965407 1.523884 2.184024 2.183955 17 H 3.952419 4.931104 2.184027 2.308536 2.929480 18 H 3.323148 4.416399 2.183955 2.929509 2.304062 19 C 1.508958 2.169731 2.867300 3.889360 2.472273 20 C 2.411376 3.184888 3.420821 4.516615 3.372640 21 O 2.503678 2.902888 3.473854 4.319896 2.809194 22 O 3.622041 4.353490 4.336804 5.373274 4.252342 23 O 2.398726 3.168187 3.358114 4.443455 2.892677 16 17 18 19 20 16 C 0.000000 17 H 1.118940 0.000000 18 H 1.121846 1.806356 0.000000 19 C 3.420788 4.516586 3.372554 0.000000 20 C 2.867293 3.889339 2.472213 2.283977 0.000000 21 O 4.336746 5.373216 4.252241 1.219853 3.404358 22 O 3.473887 4.319906 2.809190 3.404351 1.219853 23 O 3.358092 4.443420 2.892598 1.398713 1.398716 21 22 23 21 O 0.000000 22 O 4.422809 0.000000 23 O 2.222564 2.222556 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2891452 0.9292155 0.6904395 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1279951920 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000595 0.000000 0.000138 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158484289580 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001845238 0.000341201 0.001326893 2 1 0.000146443 0.000495580 0.001300267 3 6 -0.001844086 -0.000339099 0.001326786 4 1 0.000146426 -0.000495187 0.001299987 5 6 0.000475152 -0.000189694 -0.002185301 6 1 0.000010093 -0.000324633 -0.000222609 7 6 0.000476623 0.000189101 -0.002184710 8 1 0.000010329 0.000324831 -0.000222556 9 6 -0.000010246 0.000297529 0.001948035 10 1 0.000317599 0.000107692 0.000078714 11 6 -0.000010333 -0.000298937 0.001947896 12 1 0.000317602 -0.000107755 0.000078967 13 6 -0.002580125 -0.000277905 -0.001860432 14 1 -0.000278790 0.000176890 -0.000146381 15 1 -0.000566783 -0.000029397 -0.000056440 16 6 -0.002581796 0.000278084 -0.001859687 17 1 -0.000278669 -0.000177270 -0.000147089 18 1 -0.000567637 0.000029378 -0.000056353 19 6 0.000758968 -0.000449989 0.002880319 20 6 0.000758620 0.000449278 0.002879866 21 8 0.001989535 0.000093640 -0.001110001 22 8 0.001986911 -0.000093329 -0.001110357 23 8 0.003169401 -0.000000012 -0.003905813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905813 RMS 0.001251114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018456 at pt 22 Maximum DWI gradient std dev = 0.171865983 at pt 42 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25478 NET REACTION COORDINATE UP TO THIS POINT = 4.75773 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399696 -0.671968 -0.659634 2 1 0 -3.186631 -1.315938 -1.064524 3 6 0 -2.399666 0.672078 -0.659621 4 1 0 -3.186578 1.316087 -1.064496 5 6 0 -1.178652 -1.289177 -0.038455 6 1 0 -1.205585 -2.406682 -0.050378 7 6 0 -1.178596 1.289236 -0.038438 8 1 0 -1.205496 2.406741 -0.050346 9 6 0 0.022452 0.774109 -0.850840 10 1 0 -0.005443 1.187694 -1.889463 11 6 0 0.022413 -0.774081 -0.850853 12 1 0 -0.005505 -1.187645 -1.889482 13 6 0 -1.044033 -0.762419 1.398646 14 1 0 -1.895895 -1.151743 2.010577 15 1 0 -0.096435 -1.153681 1.852154 16 6 0 -1.043975 0.762454 1.398655 17 1 0 -1.895786 1.151838 2.010622 18 1 0 -0.096331 1.153638 1.852137 19 6 0 1.325025 -1.142242 -0.181773 20 6 0 1.325094 1.142185 -0.181764 21 8 0 1.845010 -2.211891 0.088102 22 8 0 1.845170 2.211792 0.088101 23 8 0 2.028757 -0.000053 0.212753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094486 0.000000 3 C 1.344046 2.176113 0.000000 4 H 2.176111 2.632025 1.094486 0.000000 5 C 1.502584 2.255108 2.392331 3.445566 0.000000 6 H 2.192333 2.478458 3.357941 4.337254 1.117893 7 C 2.392340 3.445576 1.502587 2.255107 2.578413 8 H 3.357945 4.337256 2.192331 2.478450 3.696035 9 C 2.827455 3.835645 2.431797 3.261482 2.521858 10 H 3.271585 4.131422 2.740561 3.288871 3.307195 11 C 2.431790 3.261476 2.827439 3.835631 1.538789 12 H 2.740547 3.288856 3.271565 4.131404 2.193828 13 C 2.466277 3.311241 2.851664 3.870110 1.536508 14 H 2.759353 3.339043 3.272624 4.148749 2.175284 15 H 3.441822 4.252370 3.866172 4.914833 2.182649 16 C 2.851684 3.870135 2.466287 3.311249 2.508509 17 H 3.272684 4.148822 2.759395 3.339083 3.266734 18 H 3.866176 4.914842 3.441828 4.252383 3.273087 19 C 3.784581 4.600485 4.170542 5.213170 2.512076 20 C 4.170560 5.213185 3.784599 4.600504 3.492965 21 O 4.576898 5.239149 5.185908 6.252358 3.163850 22 O 5.185949 6.252395 4.576947 5.239203 4.627775 23 O 4.563302 5.528405 4.563303 5.528409 3.465894 6 7 8 9 10 6 H 0.000000 7 C 3.696035 0.000000 8 H 4.813423 1.117892 0.000000 9 C 3.502320 1.538788 2.194113 0.000000 10 H 4.212138 2.193831 2.511683 1.118289 0.000000 11 C 2.194111 2.521848 3.502313 1.548190 2.219921 12 H 2.511681 3.307181 4.212127 2.219919 2.375339 13 C 2.197583 2.508507 3.488442 2.925491 3.961473 14 H 2.509768 3.266705 4.169756 3.946729 4.925149 15 H 2.533743 3.273110 4.186422 3.322151 4.414750 16 C 3.488444 1.536508 2.197584 2.489504 3.474349 17 H 4.169791 2.175289 2.509756 3.465585 4.334206 18 H 4.186393 2.182649 2.533763 2.732075 3.742859 19 C 2.831971 3.492957 4.360744 2.411793 3.180402 20 C 4.360740 2.512096 2.832006 1.509973 2.165326 21 O 3.059943 4.627752 5.536832 3.622088 4.346506 22 O 5.536839 3.163902 3.060022 2.504165 2.895567 23 O 4.040058 3.465901 4.040083 2.399128 3.157218 11 12 13 14 15 11 C 0.000000 12 H 1.118287 0.000000 13 C 2.489516 3.474355 0.000000 14 H 3.465591 4.334204 1.118795 0.000000 15 H 2.732118 3.742895 1.121025 1.806421 0.000000 16 C 2.925476 3.961459 1.524873 2.182743 2.185193 17 H 3.946731 4.925155 2.182745 2.303581 2.928855 18 H 3.322100 4.414699 2.185193 2.928876 2.307319 19 C 1.509970 2.165328 2.873051 3.896257 2.481439 20 C 2.411791 3.180394 3.426073 4.521420 3.380617 21 O 2.504155 2.895570 3.487845 4.337533 2.828586 22 O 3.622087 4.346494 4.348673 5.385615 4.267098 23 O 2.399124 3.157213 3.380767 4.467825 2.921462 16 17 18 19 20 16 C 0.000000 17 H 1.118796 0.000000 18 H 1.121026 1.806421 0.000000 19 C 3.426045 4.521395 3.380548 0.000000 20 C 2.873049 3.896244 2.481397 2.284427 0.000000 21 O 4.348622 5.385564 4.267014 1.219576 3.404845 22 O 3.487878 4.337550 2.828593 3.404839 1.219576 23 O 3.380749 4.467798 2.921400 1.398387 1.398389 21 22 23 21 O 0.000000 22 O 4.423683 0.000000 23 O 2.222955 2.222949 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2921026 0.9249824 0.6869196 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8682691418 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.000963 0.000000 0.000250 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159127660849 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425047 -0.000379499 0.000736922 2 1 0.000433604 0.000486602 0.000751210 3 6 -0.001424262 0.000381395 0.000737063 4 1 0.000433572 -0.000486340 0.000750983 5 6 0.000064399 0.000356373 -0.000919565 6 1 -0.000123416 -0.000102458 -0.000042367 7 6 0.000064798 -0.000356996 -0.000919007 8 1 -0.000123223 0.000102680 -0.000042339 9 6 0.000096926 0.000338650 0.001441886 10 1 0.000131207 0.000257744 -0.000408900 11 6 0.000096244 -0.000339591 0.001442863 12 1 0.000131374 -0.000258020 -0.000409710 13 6 -0.002420870 -0.000071572 -0.001159050 14 1 -0.000258835 -0.000006892 0.000122553 15 1 -0.000205273 -0.000052754 0.000029826 16 6 -0.002422110 0.000071801 -0.001158844 17 1 -0.000258577 0.000006602 0.000121951 18 1 -0.000205988 0.000052718 0.000029872 19 6 0.000498274 0.000069096 0.001003499 20 6 0.000497912 -0.000069922 0.001002995 21 8 0.001874002 -0.000176596 -0.000367159 22 8 0.001872032 0.000177150 -0.000367294 23 8 0.002673259 -0.000000172 -0.002377387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673259 RMS 0.000865424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0021440060 Current lowest Hessian eigenvalue = 0.0001123371 Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007221 at pt 18 Maximum DWI gradient std dev = 0.210068922 at pt 59 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 5.01865 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406215 -0.671748 -0.656909 2 1 0 -3.194667 -1.314068 -1.052174 3 6 0 -2.406183 0.671870 -0.656897 4 1 0 -3.194606 1.314232 -1.052149 5 6 0 -1.181699 -1.289510 -0.042056 6 1 0 -1.210546 -2.407760 -0.054779 7 6 0 -1.181641 1.289572 -0.042034 8 1 0 -1.210443 2.407822 -0.054742 9 6 0 0.022565 0.774734 -0.842670 10 1 0 0.003539 1.185983 -1.885372 11 6 0 0.022523 -0.774713 -0.842681 12 1 0 0.003486 -1.185942 -1.885397 13 6 0 -1.058934 -0.762645 1.396708 14 1 0 -1.915853 -1.150701 2.003174 15 1 0 -0.114651 -1.154318 1.856915 16 6 0 -1.058882 0.762679 1.396720 17 1 0 -1.915761 1.150785 2.003212 18 1 0 -0.114560 1.154281 1.856910 19 6 0 1.329694 -1.142428 -0.178015 20 6 0 1.329761 1.142368 -0.178008 21 8 0 1.854491 -2.211476 0.086369 22 8 0 1.854640 2.211378 0.086367 23 8 0 2.042406 -0.000053 0.201502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091085 0.000000 3 C 1.343618 2.172993 0.000000 4 H 2.172992 2.628300 1.091084 0.000000 5 C 1.503035 2.252328 2.392572 3.442609 0.000000 6 H 2.192241 2.475418 3.358007 4.334105 1.118694 7 C 2.392578 3.442615 1.503036 2.252326 2.579082 8 H 3.358009 4.334106 2.192240 2.475412 3.697465 9 C 2.832982 3.841558 2.438014 3.268812 2.520384 10 H 3.281341 4.144031 2.753221 3.307392 3.306156 11 C 2.438008 3.268808 2.832973 3.841548 1.534981 12 H 2.753223 3.307395 3.281339 4.144028 2.193924 13 C 2.457798 3.295823 2.844329 3.856348 1.537108 14 H 2.746978 3.316203 3.261619 4.128692 2.177433 15 H 3.435615 4.239672 3.860742 4.903317 2.182420 16 C 2.844341 3.856363 2.457805 3.295829 2.509310 17 H 3.261658 4.128739 2.747008 3.316231 3.267568 18 H 3.860745 4.903323 3.435619 4.239681 3.273678 19 C 3.795773 4.611231 4.180644 5.221933 2.519367 20 C 4.180655 5.221943 3.795785 4.611243 3.498563 21 O 4.590952 5.253153 5.198026 6.262606 3.175684 22 O 5.198053 6.262631 4.590985 5.253187 4.635953 23 O 4.580204 5.543038 4.580205 5.543040 3.480930 6 7 8 9 10 6 H 0.000000 7 C 3.697467 0.000000 8 H 4.815582 1.118693 0.000000 9 C 3.502799 1.534988 2.192742 0.000000 10 H 4.211895 2.193918 2.513533 1.121034 0.000000 11 C 2.192735 2.520381 3.502797 1.549447 2.220788 12 H 2.513539 3.306158 4.211895 2.220786 2.371925 13 C 2.199138 2.509309 3.490204 2.923694 3.962077 14 H 2.512534 3.267549 4.170816 3.945072 4.925946 15 H 2.535089 3.273694 4.188560 3.320818 4.415393 16 C 3.490205 1.537107 2.199138 2.486874 3.475637 17 H 4.170839 2.177436 2.512527 3.463751 4.336593 18 H 4.188541 2.182419 2.535101 2.729577 3.744280 19 C 2.840611 3.498559 4.367123 2.413682 3.177303 20 C 4.367121 2.519384 2.840635 1.511850 2.162374 21 O 3.074557 4.635938 5.545417 3.624434 4.342410 22 O 5.545423 3.175723 3.074612 2.506702 2.892364 23 O 4.055173 3.480937 4.055189 2.402155 3.149398 11 12 13 14 15 11 C 0.000000 12 H 1.121039 0.000000 13 C 2.486877 3.475649 0.000000 14 H 3.463749 4.336599 1.119241 0.000000 15 H 2.729603 3.744310 1.121101 1.807135 0.000000 16 C 2.923684 3.962075 1.525324 2.182477 2.185916 17 H 3.945072 4.925960 2.182479 2.301486 2.928976 18 H 3.320783 4.415365 2.185917 2.928992 2.308600 19 C 1.511850 2.162377 2.886092 3.910400 2.495438 20 C 2.413682 3.177295 3.437247 4.533181 3.391461 21 O 2.506697 2.892370 3.507726 4.360606 2.851304 22 O 3.624434 4.342396 4.364712 5.403179 4.282622 23 O 2.402154 3.149392 3.410040 4.498648 2.953915 16 17 18 19 20 16 C 0.000000 17 H 1.119241 0.000000 18 H 1.121103 1.807136 0.000000 19 C 3.437225 4.533161 3.391410 0.000000 20 C 2.886096 3.910397 2.495416 2.284796 0.000000 21 O 4.364672 5.403137 4.282558 1.219908 3.404924 22 O 3.507758 4.360628 2.851320 3.404920 1.219908 23 O 3.410029 4.498631 2.953874 1.398932 1.398934 21 22 23 21 O 0.000000 22 O 4.422854 0.000000 23 O 2.222377 2.222372 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2945222 0.9190814 0.6830078 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4728777643 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.001196 0.000000 0.000261 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159497967489 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809459 0.000162884 0.000403742 2 1 -0.001254545 -0.000913799 -0.000205116 3 6 0.000809809 -0.000161839 0.000404032 4 1 -0.001254771 0.000914071 -0.000205304 5 6 -0.001121909 -0.000378199 0.001117647 6 1 0.000013484 0.000353483 -0.000043135 7 6 -0.001118510 0.000375987 0.001116759 8 1 0.000013724 -0.000353064 -0.000043218 9 6 0.001950933 -0.000318036 -0.000565059 10 1 -0.000177398 -0.000219935 0.000908195 11 6 0.001954821 0.000318152 -0.000569957 12 1 -0.000177856 0.000220687 0.000911714 13 6 -0.001637329 -0.000179443 -0.000445908 14 1 0.000010539 -0.000038272 -0.000160670 15 1 -0.000272499 0.000047281 0.000028148 16 6 -0.001637859 0.000179873 -0.000445865 17 1 0.000010837 0.000038035 -0.000161085 18 1 -0.000273225 -0.000047435 0.000028118 19 6 0.000374395 0.000108369 0.000417390 20 6 0.000374387 -0.000109369 0.000416905 21 8 0.001019242 0.000469597 -0.000322809 22 8 0.001017984 -0.000468928 -0.000322680 23 8 0.000566287 -0.000000100 -0.002261842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261842 RMS 0.000735000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021923 at pt -1 Maximum DWI gradient std dev = 0.547367685 at pt 59 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25833 NET REACTION COORDINATE UP TO THIS POINT = 5.27698 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406197 -0.673259 -0.652079 2 1 0 -3.236061 -1.326117 -0.993557 3 6 0 -2.406160 0.673385 -0.652069 4 1 0 -3.235991 1.326294 -0.993535 5 6 0 -1.185189 -1.289176 -0.040247 6 1 0 -1.203027 -2.404540 -0.062649 7 6 0 -1.185102 1.289226 -0.040241 8 1 0 -1.202889 2.404594 -0.062622 9 6 0 0.033249 0.771426 -0.848517 10 1 0 0.005540 1.183431 -1.877259 11 6 0 0.033224 -0.771400 -0.848540 12 1 0 0.005454 -1.183406 -1.877242 13 6 0 -1.071258 -0.762724 1.396716 14 1 0 -1.945151 -1.152172 1.983378 15 1 0 -0.137674 -1.156397 1.875779 16 6 0 -1.071212 0.762755 1.396724 17 1 0 -1.945093 1.152243 1.983385 18 1 0 -0.137608 1.156366 1.875803 19 6 0 1.331751 -1.142559 -0.176313 20 6 0 1.331818 1.142499 -0.176303 21 8 0 1.858159 -2.210229 0.085859 22 8 0 1.858304 2.210134 0.085858 23 8 0 2.044553 -0.000052 0.194354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109732 0.000000 3 C 1.346645 2.191657 0.000000 4 H 2.191657 2.652410 1.109732 0.000000 5 C 1.498183 2.261911 2.390971 3.457633 0.000000 6 H 2.189150 2.482502 3.356869 4.349553 1.115731 7 C 2.390977 3.457639 1.498191 2.261921 2.578402 8 H 3.356873 4.349556 2.189154 2.482506 3.693880 9 C 2.841936 3.887044 2.449269 3.319162 2.526652 10 H 3.280982 4.193654 2.752732 3.362871 3.302459 11 C 2.449286 3.319181 2.841936 3.887043 1.551116 12 H 2.752696 3.362839 3.280946 4.193626 2.191659 13 C 2.446963 3.273712 2.835824 3.842312 1.534599 14 H 2.718005 3.249438 3.238946 4.083022 2.165957 15 H 3.430697 4.226334 3.857998 4.898600 2.187710 16 C 2.835828 3.842318 2.446964 3.273711 2.507648 17 H 3.238942 4.083020 2.717997 3.249425 3.260839 18 H 3.858007 4.898608 3.430705 4.226340 3.278620 19 C 3.797217 4.643974 4.182820 5.256173 2.524876 20 C 4.182834 5.256186 3.797223 4.643977 3.502411 21 O 4.592555 5.281844 5.200403 6.294636 3.182171 22 O 5.200431 6.294662 4.592580 5.281866 4.639388 23 O 4.580266 5.572654 4.580262 5.572649 3.485415 6 7 8 9 10 6 H 0.000000 7 C 3.693877 0.000000 8 H 4.809134 1.115734 0.000000 9 C 3.497531 1.551066 2.193833 0.000000 10 H 4.198449 2.191679 2.498889 1.108524 0.000000 11 C 2.193874 2.526627 3.497510 1.542826 2.209161 12 H 2.498867 3.302409 4.198414 2.209166 2.366837 13 C 2.200606 2.507649 3.489828 2.935068 3.958020 14 H 2.511055 3.260848 4.169850 3.953975 4.915765 15 H 2.539752 3.278613 4.191984 3.341781 4.424997 16 C 3.489828 1.534605 2.200606 2.502202 3.472078 17 H 4.169847 2.165967 2.511055 3.475418 4.325565 18 H 4.191988 2.187720 2.539761 2.756681 3.755888 19 C 2.833834 3.502377 4.361149 2.408590 3.172110 20 C 4.361174 2.524862 2.833822 1.508592 2.157299 21 O 3.070939 4.639345 5.539734 3.618511 4.336238 22 O 5.539766 3.182184 3.070955 2.504748 2.888024 23 O 4.048998 3.485390 4.048980 2.393346 3.138437 11 12 13 14 15 11 C 0.000000 12 H 1.108489 0.000000 13 C 2.502225 3.472043 0.000000 14 H 3.475444 4.325531 1.122288 0.000000 15 H 2.756690 3.755846 1.120740 1.810682 0.000000 16 C 2.935067 3.957980 1.525479 2.185149 2.187265 17 H 3.953978 4.915723 2.185148 2.304415 2.933967 18 H 3.341782 4.424968 2.187267 2.933962 2.312763 19 C 1.508583 2.157288 2.897093 3.924595 2.523981 20 C 2.408580 3.172108 3.446598 4.546236 3.413996 21 O 2.504740 2.888018 3.520667 4.380094 2.880577 22 O 3.618502 4.336234 4.374765 5.419589 4.303635 23 O 2.393335 3.138433 3.425729 4.521695 2.987714 16 17 18 19 20 16 C 0.000000 17 H 1.122293 0.000000 18 H 1.120742 1.810689 0.000000 19 C 3.446578 4.546221 3.413979 0.000000 20 C 2.897098 3.924602 2.523994 2.285058 0.000000 21 O 4.374724 5.419553 4.303597 1.218917 3.403902 22 O 3.520702 4.380134 2.880624 3.403901 1.218917 23 O 3.425721 4.521692 2.987708 1.396711 1.396711 21 22 23 21 O 0.000000 22 O 4.420362 0.000000 23 O 2.220674 2.220671 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2960396 0.9157707 0.6811693 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.2284938041 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\exo3irc3.chk" B after Tr= -0.002600 0.000000 0.001566 Rot= 1.000000 0.000000 -0.000195 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158531406957 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011347333 -0.001271386 -0.001501047 2 1 0.008899808 0.006759919 0.001368745 3 6 -0.011344693 0.001273991 -0.001500963 4 1 0.008900462 -0.006760517 0.001368853 5 6 0.008250565 0.002095552 -0.005252622 6 1 -0.000356676 -0.001309114 0.000502812 7 6 0.008228898 -0.002086988 -0.005241296 8 1 -0.000357887 0.001308913 0.000503404 9 6 -0.008409779 0.002320265 0.010842946 10 1 0.000051043 0.002739012 -0.006206177 11 6 -0.008437550 -0.002326617 0.010875204 12 1 0.000052878 -0.002743909 -0.006226919 13 6 -0.002832193 -0.000548288 0.000930472 14 1 0.001619947 0.000853075 0.000178607 15 1 -0.000275147 0.000048975 -0.000684916 16 6 -0.002834082 0.000549337 0.000931666 17 1 0.001622638 -0.000853591 0.000176546 18 1 -0.000276856 -0.000049342 -0.000686108 19 6 0.000480594 0.000297435 -0.001676184 20 6 0.000478877 -0.000295761 -0.001675909 21 8 0.001678981 -0.001621021 0.000770115 22 8 0.001677737 0.001620039 0.000769695 23 8 0.004529767 0.000000021 0.001433076 ------------------------------------------------------------------- Cartesian Forces: Max 0.011347333 RMS 0.004291225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000152670 at pt 19 Maximum DWI gradient std dev = 2.267219088 at pt 19 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06951 NET REACTION COORDINATE UP TO THIS POINT = 5.34649 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000109 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10923 -5.34649 2 -0.10915 -5.27698 3 -0.10872 -5.01865 4 -0.10807 -4.75773 5 -0.10696 -4.50295 6 -0.10481 -4.24344 7 -0.10101 -3.97933 8 -0.09551 -3.71427 9 -0.08858 -3.44902 10 -0.08061 -3.18372 11 -0.07196 -2.91840 12 -0.06299 -2.65307 13 -0.05395 -2.38774 14 -0.04507 -2.12242 15 -0.03651 -1.85710 16 -0.02840 -1.59179 17 -0.02088 -1.32649 18 -0.01410 -1.06120 19 -0.00829 -0.79592 20 -0.00377 -0.53065 21 -0.00093 -0.26537 22 0.00000 0.00000 23 -0.00079 0.26530 24 -0.00277 0.53043 25 -0.00537 0.79563 26 -0.00818 1.06083 27 -0.01095 1.32606 28 -0.01358 1.59116 29 -0.01600 1.85543 30 -0.01823 2.11817 31 -0.02015 2.37760 32 -0.02196 2.64186 33 -0.02361 2.90620 34 -0.02511 3.17043 35 -0.02646 3.43476 36 -0.02770 3.69954 37 -0.02884 3.96459 38 -0.02989 4.22967 39 -0.03086 4.49482 40 -0.03175 4.75981 41 -0.03258 5.02468 42 -0.03335 5.28907 43 -0.03407 5.55290 44 -0.03474 5.81549 45 -0.03535 6.07704 46 -0.03591 6.33864 47 -0.03643 6.60156 48 -0.03693 6.86500 49 -0.03740 7.12944 50 -0.03785 7.39385 51 -0.03828 7.65840 52 -0.03868 7.92286 53 -0.03906 8.18707 54 -0.03943 8.45011 55 -0.03979 8.71163 56 -0.04010 8.97265 57 -0.04042 9.23388 58 -0.04073 9.49471 59 -0.04100 9.75429 60 -0.04125 10.01449 61 -0.04151 10.27630 62 -0.04177 10.53826 63 -0.04201 10.80012 64 -0.04223 11.06138 65 -0.04245 11.32099 66 -0.04264 11.57770 67 -0.04281 11.83233 68 -0.04298 12.08975 69 -0.04315 12.34687 70 -0.04328 12.58457 71 -0.04343 12.83865 72 -0.04357 13.08747 -------------------------------------------------------------------------- Total number of points: 71 Total number of gradient calculations: 72 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406197 -0.673259 -0.652079 2 1 0 -3.236061 -1.326117 -0.993557 3 6 0 -2.406160 0.673385 -0.652069 4 1 0 -3.235991 1.326294 -0.993535 5 6 0 -1.185189 -1.289176 -0.040247 6 1 0 -1.203027 -2.404540 -0.062649 7 6 0 -1.185102 1.289226 -0.040241 8 1 0 -1.202889 2.404594 -0.062622 9 6 0 0.033249 0.771426 -0.848517 10 1 0 0.005540 1.183431 -1.877259 11 6 0 0.033224 -0.771400 -0.848540 12 1 0 0.005454 -1.183406 -1.877242 13 6 0 -1.071258 -0.762724 1.396716 14 1 0 -1.945151 -1.152172 1.983378 15 1 0 -0.137674 -1.156397 1.875779 16 6 0 -1.071212 0.762755 1.396724 17 1 0 -1.945093 1.152243 1.983385 18 1 0 -0.137608 1.156366 1.875803 19 6 0 1.331751 -1.142559 -0.176313 20 6 0 1.331818 1.142499 -0.176303 21 8 0 1.858159 -2.210229 0.085859 22 8 0 1.858304 2.210134 0.085858 23 8 0 2.044553 -0.000052 0.194354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109732 0.000000 3 C 1.346645 2.191657 0.000000 4 H 2.191657 2.652410 1.109732 0.000000 5 C 1.498183 2.261911 2.390971 3.457633 0.000000 6 H 2.189150 2.482502 3.356869 4.349553 1.115731 7 C 2.390977 3.457639 1.498191 2.261921 2.578402 8 H 3.356873 4.349556 2.189154 2.482506 3.693880 9 C 2.841936 3.887044 2.449269 3.319162 2.526652 10 H 3.280982 4.193654 2.752732 3.362871 3.302459 11 C 2.449286 3.319181 2.841936 3.887043 1.551116 12 H 2.752696 3.362839 3.280946 4.193626 2.191659 13 C 2.446963 3.273712 2.835824 3.842312 1.534599 14 H 2.718005 3.249438 3.238946 4.083022 2.165957 15 H 3.430697 4.226334 3.857998 4.898600 2.187710 16 C 2.835828 3.842318 2.446964 3.273711 2.507648 17 H 3.238942 4.083020 2.717997 3.249425 3.260839 18 H 3.858007 4.898608 3.430705 4.226340 3.278620 19 C 3.797217 4.643974 4.182820 5.256173 2.524876 20 C 4.182834 5.256186 3.797223 4.643977 3.502411 21 O 4.592555 5.281844 5.200403 6.294636 3.182171 22 O 5.200431 6.294662 4.592580 5.281866 4.639388 23 O 4.580266 5.572654 4.580262 5.572649 3.485415 6 7 8 9 10 6 H 0.000000 7 C 3.693877 0.000000 8 H 4.809134 1.115734 0.000000 9 C 3.497531 1.551066 2.193833 0.000000 10 H 4.198449 2.191679 2.498889 1.108524 0.000000 11 C 2.193874 2.526627 3.497510 1.542826 2.209161 12 H 2.498867 3.302409 4.198414 2.209166 2.366837 13 C 2.200606 2.507649 3.489828 2.935068 3.958020 14 H 2.511055 3.260848 4.169850 3.953975 4.915765 15 H 2.539752 3.278613 4.191984 3.341781 4.424997 16 C 3.489828 1.534605 2.200606 2.502202 3.472078 17 H 4.169847 2.165967 2.511055 3.475418 4.325565 18 H 4.191988 2.187720 2.539761 2.756681 3.755888 19 C 2.833834 3.502377 4.361149 2.408590 3.172110 20 C 4.361174 2.524862 2.833822 1.508592 2.157299 21 O 3.070939 4.639345 5.539734 3.618511 4.336238 22 O 5.539766 3.182184 3.070955 2.504748 2.888024 23 O 4.048998 3.485390 4.048980 2.393346 3.138437 11 12 13 14 15 11 C 0.000000 12 H 1.108489 0.000000 13 C 2.502225 3.472043 0.000000 14 H 3.475444 4.325531 1.122288 0.000000 15 H 2.756690 3.755846 1.120740 1.810682 0.000000 16 C 2.935067 3.957980 1.525479 2.185149 2.187265 17 H 3.953978 4.915723 2.185148 2.304415 2.933967 18 H 3.341782 4.424968 2.187267 2.933962 2.312763 19 C 1.508583 2.157288 2.897093 3.924595 2.523981 20 C 2.408580 3.172108 3.446598 4.546236 3.413996 21 O 2.504740 2.888018 3.520667 4.380094 2.880577 22 O 3.618502 4.336234 4.374765 5.419589 4.303635 23 O 2.393335 3.138433 3.425729 4.521695 2.987714 16 17 18 19 20 16 C 0.000000 17 H 1.122293 0.000000 18 H 1.120742 1.810689 0.000000 19 C 3.446578 4.546221 3.413979 0.000000 20 C 2.897098 3.924602 2.523994 2.285058 0.000000 21 O 4.374724 5.419553 4.303597 1.218917 3.403902 22 O 3.520702 4.380134 2.880624 3.403901 1.218917 23 O 3.425721 4.521692 2.987708 1.396711 1.396711 21 22 23 21 O 0.000000 22 O 4.420362 0.000000 23 O 2.220674 2.220671 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2960396 0.9157707 0.6811693 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59525 -1.48111 -1.45501 -1.37506 -1.21715 Alpha occ. eigenvalues -- -1.20945 -1.17674 -0.97555 -0.89865 -0.87264 Alpha occ. eigenvalues -- -0.84045 -0.79680 -0.69200 -0.67875 -0.66697 Alpha occ. eigenvalues -- -0.65982 -0.63064 -0.59794 -0.58544 -0.56807 Alpha occ. eigenvalues -- -0.55337 -0.54987 -0.53073 -0.51699 -0.51234 Alpha occ. eigenvalues -- -0.50704 -0.48696 -0.46016 -0.44798 -0.44258 Alpha occ. eigenvalues -- -0.43066 -0.43009 -0.41790 -0.38637 Alpha virt. eigenvalues -- 0.00603 0.02012 0.03540 0.05577 0.08021 Alpha virt. eigenvalues -- 0.09067 0.09180 0.10237 0.11298 0.11984 Alpha virt. eigenvalues -- 0.12426 0.12524 0.12893 0.13236 0.13351 Alpha virt. eigenvalues -- 0.13542 0.14593 0.15016 0.15707 0.15875 Alpha virt. eigenvalues -- 0.16055 0.16530 0.16575 0.17926 0.18885 Alpha virt. eigenvalues -- 0.19329 0.22029 0.22406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165093 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852971 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165090 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852970 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066645 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877619 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 4.066647 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877620 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.139157 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856701 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.139170 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856702 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.165855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902024 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900180 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.165854 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902024 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900180 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.693138 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.693142 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.255418 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255417 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.250384 Mulliken charges: 1 1 C -0.165093 2 H 0.147029 3 C -0.165090 4 H 0.147030 5 C -0.066645 6 H 0.122381 7 C -0.066647 8 H 0.122380 9 C -0.139157 10 H 0.143299 11 C -0.139170 12 H 0.143298 13 C -0.165855 14 H 0.097976 15 H 0.099820 16 C -0.165854 17 H 0.097976 18 H 0.099820 19 C 0.306862 20 C 0.306858 21 O -0.255418 22 O -0.255417 23 O -0.250384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018064 3 C -0.018060 5 C 0.055736 7 C 0.055733 9 C 0.004142 11 C 0.004128 13 C 0.031941 16 C 0.031943 19 C 0.306862 20 C 0.306858 21 O -0.255418 22 O -0.255417 23 O -0.250384 APT charges: 1 1 C -0.165093 2 H 0.147029 3 C -0.165090 4 H 0.147030 5 C -0.066645 6 H 0.122381 7 C -0.066647 8 H 0.122380 9 C -0.139157 10 H 0.143299 11 C -0.139170 12 H 0.143298 13 C -0.165855 14 H 0.097976 15 H 0.099820 16 C -0.165854 17 H 0.097976 18 H 0.099820 19 C 0.306862 20 C 0.306858 21 O -0.255418 22 O -0.255417 23 O -0.250384 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018064 3 C -0.018060 5 C 0.055736 7 C 0.055733 9 C 0.004142 11 C 0.004128 13 C 0.031941 16 C 0.031943 19 C 0.306862 20 C 0.306858 21 O -0.255418 22 O -0.255417 23 O -0.250384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9511 Y= 0.0001 Z= -1.6641 Tot= 5.2233 N-N= 4.762284938041D+02 E-N=-8.540638884746D+02 KE=-4.741717094290D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.281 0.001 94.597 8.914 0.000 39.446 This type of calculation cannot be archived. EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 5 minutes 17.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 15:16:43 2015.