Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5180. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\E XO_TS_AM1_irc_100.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall) am1 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,131=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,131=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=2,75=-5,135=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=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------ Exo_TS_AM1_IRC_100 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.07733 0.00019 0.2739 C -1.42497 1.13991 -0.23848 O -1.88565 2.21894 0.09795 C -0.292 0.70498 -1.09984 H 0.06625 1.34678 -1.90822 C -0.29218 -0.70512 -1.09977 H 0.06606 -1.34708 -1.90802 C -1.42529 -1.13973 -0.23844 O -1.88623 -2.21862 0.09805 C 0.96565 -0.76095 1.43892 H -0.04526 -1.14566 1.7447 H 1.69243 -1.13055 2.21573 C 0.96598 0.76113 1.43881 H -0.04469 1.14628 1.74479 H 1.69307 1.13057 2.21541 C 1.37084 1.35542 0.1341 H 1.21209 2.44124 0.03049 C 2.30676 0.69809 -0.66354 H 2.91526 1.25421 -1.39109 C 2.30664 -0.69868 -0.66336 H 2.91507 -1.25511 -1.39073 C 1.37055 -1.35561 0.13439 H 1.21153 -2.44142 0.03101 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 = 100 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 = Analytic at all predictor steps = Update at all corrector steps 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 8 0 -2.077330 0.000190 0.273897 2 6 0 -1.424973 1.139913 -0.238475 3 8 0 -1.885645 2.218943 0.097951 4 6 0 -0.291999 0.704978 -1.099835 5 1 0 0.066246 1.346781 -1.908216 6 6 0 -0.292181 -0.705117 -1.099765 7 1 0 0.066056 -1.347079 -1.908019 8 6 0 -1.425291 -1.139725 -0.238440 9 8 0 -1.886232 -2.218622 0.098047 10 6 0 0.965649 -0.760948 1.438917 11 1 0 -0.045256 -1.145655 1.744696 12 1 0 1.692434 -1.130548 2.215728 13 6 0 0.965978 0.761134 1.438813 14 1 0 -0.044694 1.146276 1.744786 15 1 0 1.693071 1.130574 2.215412 16 6 0 1.370839 1.355416 0.134097 17 1 0 1.212093 2.441242 0.030485 18 6 0 2.306764 0.698086 -0.663544 19 1 0 2.915263 1.254210 -1.391094 20 6 0 2.306642 -0.698683 -0.663357 21 1 0 2.915070 -1.255112 -1.390733 22 6 0 1.370546 -1.355613 0.134386 23 1 0 1.211533 -2.441421 0.031010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409632 0.000000 3 O 2.233957 1.220535 0.000000 4 C 2.360354 1.488200 2.503296 0.000000 5 H 3.342131 2.248236 2.931766 1.092580 0.000000 6 C 2.360331 2.330059 3.538895 1.410095 2.234356 7 H 3.342154 3.345994 4.533163 2.234346 2.693860 8 C 1.409628 2.279638 3.406719 2.330082 3.345975 9 O 2.233958 3.406723 4.437565 3.538918 4.533140 10 C 3.346091 3.484536 4.336798 3.189965 4.056445 11 H 2.757813 3.325719 4.173646 3.402511 4.423622 12 H 4.388667 4.571251 5.339168 4.277860 5.078244 13 C 3.346310 2.945066 3.472013 2.833795 3.514983 14 H 2.758376 2.416306 2.692913 2.889251 3.660182 15 H 4.388983 3.967852 4.298302 3.887480 4.438199 16 C 3.707567 2.828748 3.369224 2.170412 2.423444 17 H 4.103448 2.952950 3.106437 2.560181 2.503871 18 C 4.537195 3.781766 4.524287 2.635141 2.643848 19 H 5.410245 4.492131 5.118269 3.266958 2.897047 20 C 4.537188 4.181616 5.164049 2.985584 3.279172 21 H 5.410253 5.089186 6.110000 3.769863 3.892741 22 C 3.707494 3.765847 4.835448 2.921197 3.629925 23 H 4.103301 4.455305 5.596069 3.665958 4.407125 6 7 8 9 10 6 C 0.000000 7 H 1.092577 0.000000 8 C 1.488188 2.248245 0.000000 9 O 2.503288 2.931777 1.220536 0.000000 10 C 2.833754 3.514939 2.945096 3.472171 0.000000 11 H 2.888945 3.659957 2.416063 2.692936 1.124024 12 H 3.887439 4.438162 3.967774 4.298294 1.126169 13 C 3.190178 4.056563 3.484912 4.337246 1.522082 14 H 3.402995 4.424033 3.326415 4.174392 2.179874 15 H 4.278012 5.078250 4.571633 5.339640 2.170240 16 C 2.921275 3.629900 3.766013 4.835655 2.519073 17 H 3.666044 4.407105 4.455495 5.596295 3.506913 18 C 2.985596 3.279053 4.181686 5.164148 2.889241 19 H 3.769819 3.892544 5.089199 6.110029 3.983820 20 C 2.635218 2.643828 3.781851 4.524394 2.494333 21 H 3.267050 2.897054 4.492196 5.118332 3.471507 22 C 2.170469 2.423466 2.828836 3.369378 1.489755 23 H 2.560187 2.503904 2.952940 3.106490 2.206049 11 12 13 14 15 11 H 0.000000 12 H 1.800463 0.000000 13 C 2.179909 2.170206 0.000000 14 H 2.291931 2.902297 1.124016 0.000000 15 H 2.902511 2.261122 1.126169 1.800434 0.000000 16 C 3.294649 3.258317 1.489754 2.154482 2.118079 17 H 4.169565 4.214700 2.206065 2.489032 2.592893 18 C 3.838098 3.465763 2.494311 3.395627 2.975240 19 H 4.935302 4.493500 3.471485 4.313553 3.809977 20 C 3.395575 2.975381 2.889215 3.838204 3.465539 21 H 4.313517 3.810107 3.983784 4.935418 4.493224 22 C 2.154455 2.118077 2.519092 3.294805 3.258192 23 H 2.489025 2.592807 3.506931 4.169737 4.214575 16 17 18 19 20 16 C 0.000000 17 H 1.102249 0.000000 18 C 1.394371 2.172228 0.000000 19 H 2.172946 2.516092 1.099488 0.000000 20 C 2.393947 3.396849 1.396769 2.171131 0.000000 21 H 3.394792 4.310803 2.171134 2.509322 1.099488 22 C 2.711029 3.801580 2.393925 3.394763 1.394355 23 H 3.801576 4.882663 3.396828 4.310773 2.172221 21 22 23 21 H 0.000000 22 C 2.172934 0.000000 23 H 2.516092 1.102248 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): 1.2201008 0.8808394 0.6753957 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 470.5591531209 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) = -0.504198461915E-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 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=4.05D-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 -1.45667 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -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 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 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 O 6.264535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677299 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.263253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829377 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829376 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677290 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263253 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897102 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 4.151510 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897105 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080738 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861883 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148953 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859926 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148973 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859925 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.080728 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861885 Mulliken charges: 1 1 O -0.264535 2 C 0.322701 3 O -0.263253 4 C -0.205159 5 H 0.170623 6 C -0.205205 7 H 0.170624 8 C 0.322710 9 O -0.263253 10 C -0.151512 11 H 0.107493 12 H 0.102898 13 C -0.151510 14 H 0.107493 15 H 0.102895 16 C -0.080738 17 H 0.138117 18 C -0.148953 19 H 0.140074 20 C -0.148973 21 H 0.140075 22 C -0.080728 23 H 0.138115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264535 2 C 0.322701 3 O -0.263253 4 C -0.034536 6 C -0.034580 8 C 0.322710 9 O -0.263253 10 C 0.058878 13 C 0.058878 16 C 0.057379 18 C -0.008879 20 C -0.008898 22 C 0.057387 APT charges: 1 1 O -0.264535 2 C 0.322701 3 O -0.263253 4 C -0.205159 5 H 0.170623 6 C -0.205205 7 H 0.170624 8 C 0.322710 9 O -0.263253 10 C -0.151512 11 H 0.107493 12 H 0.102898 13 C -0.151510 14 H 0.107493 15 H 0.102895 16 C -0.080738 17 H 0.138117 18 C -0.148953 19 H 0.140074 20 C -0.148973 21 H 0.140075 22 C -0.080728 23 H 0.138115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.264535 2 C 0.322701 3 O -0.263253 4 C -0.034536 6 C -0.034580 8 C 0.322710 9 O -0.263253 10 C 0.058878 13 C 0.058878 16 C 0.057379 18 C -0.008879 20 C -0.008898 22 C 0.057387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2716 Y= -0.0004 Z= -1.7790 Tot= 5.5637 N-N= 4.705591531209D+02 E-N=-8.432697378792D+02 KE=-4.715046800116D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.613 0.006 117.868 -8.112 -0.002 51.673 Calling FoFJK, ICntrl= 100127 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 8 -0.000005327 0.000003632 0.000003024 2 6 0.000002838 0.000003810 0.000000544 3 8 0.000000221 -0.000002483 -0.000002352 4 6 -0.000016204 -0.000000275 -0.000008793 5 1 0.000002568 0.000002027 0.000003157 6 6 0.000001545 0.000003321 -0.000017302 7 1 -0.000000820 -0.000003876 0.000001290 8 6 0.000011116 -0.000004499 0.000008256 9 8 -0.000001434 0.000003324 -0.000005338 10 6 0.000003269 -0.000001664 0.000010044 11 1 0.000004400 0.000004086 0.000002971 12 1 -0.000002267 -0.000002982 0.000000904 13 6 -0.000005082 -0.000001565 0.000007099 14 1 -0.000001800 0.000000572 -0.000001901 15 1 0.000000292 -0.000000275 -0.000000483 16 6 0.000009683 -0.000003829 -0.000002311 17 1 0.000000958 -0.000001705 0.000000808 18 6 -0.000001765 0.000009069 0.000001439 19 1 -0.000001015 0.000000352 -0.000000631 20 6 -0.000000997 -0.000001392 -0.000007001 21 1 -0.000000937 -0.000000037 -0.000001155 22 6 -0.000002749 -0.000005010 0.000006836 23 1 0.000003507 -0.000000601 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017302 RMS 0.000004882 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 8 0 -2.011787 0.000186 0.280272 2 6 0 -1.359103 1.139896 -0.231198 3 8 0 -1.821039 2.218729 0.105623 4 6 0 -0.214014 0.711588 -1.079896 5 1 0 0.116261 1.340633 -1.911617 6 6 0 -0.214198 -0.711735 -1.079825 7 1 0 0.116077 -1.340937 -1.911422 8 6 0 -1.359420 -1.139716 -0.231163 9 8 0 -1.821626 -2.218415 0.105718 10 6 0 1.030809 -0.761020 1.446867 11 1 0 0.020561 -1.145008 1.756637 12 1 0 1.760844 -1.131925 2.219257 13 6 0 1.031138 0.761198 1.446761 14 1 0 0.021124 1.145622 1.756726 15 1 0 1.761481 1.131941 2.218938 16 6 0 1.418981 1.351484 0.133605 17 1 0 1.275127 2.440250 0.035616 18 6 0 2.374479 0.693176 -0.658249 19 1 0 2.989769 1.256998 -1.374061 20 6 0 2.374357 -0.693782 -0.658063 21 1 0 2.989572 -1.257908 -1.373701 22 6 0 1.418691 -1.351688 0.133894 23 1 0 1.274567 -2.440438 0.036141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409445 0.000000 3 O 2.233567 1.220948 0.000000 4 C 2.363924 1.488276 2.501891 0.000000 5 H 3.336130 2.245173 2.931457 1.093864 0.000000 6 C 2.363900 2.336559 3.546102 1.423323 2.239038 7 H 3.336156 3.339736 4.526821 2.239030 2.681569 8 C 1.409441 2.279611 3.406709 2.336585 3.339713 9 O 2.233567 3.406713 4.437144 3.546127 4.526795 10 C 3.346306 3.484402 4.337150 3.178473 4.066049 11 H 2.760717 3.328024 4.175173 3.398220 4.432117 12 H 4.390225 4.571647 5.340806 4.264154 5.087467 13 C 3.346524 2.944861 3.472458 2.817244 3.528662 14 H 2.761279 2.420103 2.696528 2.879253 3.674755 15 H 4.390540 3.967527 4.299030 3.868020 4.451044 16 C 3.690215 2.809911 3.354196 2.132774 2.424899 17 H 4.100924 2.949793 3.104870 2.539720 2.518700 18 C 4.538764 3.784384 4.529148 2.622674 2.662646 19 H 5.415898 4.498059 5.124282 3.263162 2.924553 20 C 4.538758 4.181305 5.164038 2.975344 3.287741 21 H 5.415904 5.095659 6.116974 3.772028 3.911225 22 C 3.690145 3.749322 4.821258 2.897606 3.623401 23 H 4.100777 4.452693 5.594233 3.660148 4.408167 6 7 8 9 10 6 C 0.000000 7 H 1.093860 0.000000 8 C 1.488263 2.245184 0.000000 9 O 2.501884 2.931470 1.220949 0.000000 10 C 2.817204 3.528617 2.944892 3.472616 0.000000 11 H 2.878951 3.674530 2.419861 2.696551 1.124280 12 H 3.867983 4.451006 3.967451 4.299023 1.125659 13 C 3.178684 4.066165 3.484777 4.337597 1.522218 14 H 3.398701 4.432527 3.328719 4.175919 2.179624 15 H 4.264304 5.087470 4.572028 5.341277 2.171009 16 C 2.897681 3.623372 3.749486 4.821461 2.517539 17 H 3.660233 4.408143 4.452883 5.594458 3.507057 18 C 2.975356 3.287618 4.181374 5.164136 2.889921 19 H 3.771987 3.911026 5.095674 6.117006 3.983410 20 C 2.622751 2.662620 3.784467 4.529253 2.498073 21 H 3.263251 2.924552 4.498121 5.124341 3.469762 22 C 2.132834 2.424920 2.810000 3.354350 1.491053 23 H 2.539728 2.518730 2.949783 3.104923 2.206810 11 12 13 14 15 11 H 0.000000 12 H 1.800770 0.000000 13 C 2.179658 2.170975 0.000000 14 H 2.290630 2.903063 1.124272 0.000000 15 H 2.903278 2.263866 1.125659 1.800741 0.000000 16 C 3.289724 3.261001 1.491053 2.151954 2.124645 17 H 4.170123 4.214812 2.206826 2.492149 2.591352 18 C 3.840771 3.462308 2.498051 3.402218 2.974304 19 H 4.938330 4.486551 3.469740 4.315911 3.799207 20 C 3.402166 2.974447 2.889894 3.840875 3.462083 21 H 4.315876 3.799341 3.983373 4.938442 4.486273 22 C 2.151925 2.124642 2.517559 3.289883 3.260879 23 H 2.492144 2.591268 3.507076 4.170295 4.214687 16 17 18 19 20 16 C 0.000000 17 H 1.102591 0.000000 18 C 1.404770 2.177680 0.000000 19 H 2.179303 2.515407 1.099484 0.000000 20 C 2.392195 3.392883 1.386958 2.167240 0.000000 21 H 3.398183 4.312988 2.167242 2.514905 1.099484 22 C 2.703172 3.795927 2.392172 3.398155 1.404754 23 H 3.795922 4.880688 3.392863 4.312959 2.177674 21 22 23 21 H 0.000000 22 C 2.179290 0.000000 23 H 2.515407 1.102590 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): 1.2225406 0.8831187 0.6764354 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 470.7796324253 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.122633 -0.000008 0.014511 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) = -0.513488194065E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.93D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-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. Calling FoFJK, ICntrl= 100127 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 8 0.000476216 0.000003561 -0.001036292 2 6 0.000337634 0.000057416 -0.000183784 3 8 -0.000204286 -0.000238910 -0.000072644 4 6 0.008053674 0.004808369 0.006972351 5 1 -0.000839365 -0.000565416 -0.000238691 6 6 0.008070057 -0.004804997 0.006964555 7 1 -0.000842414 0.000563660 -0.000240780 8 6 0.000346116 -0.000057969 -0.000176419 9 8 -0.000205552 0.000240082 -0.000075838 10 6 0.000224115 -0.000069203 0.000165492 11 1 0.000061390 0.000043454 0.000186896 12 1 0.000141041 -0.000060887 -0.000204698 13 6 0.000215734 0.000065846 0.000161886 14 1 0.000055229 -0.000038770 0.000181959 15 1 0.000143587 0.000057585 -0.000206231 16 6 -0.010340596 -0.002193853 -0.004926793 17 1 -0.000010280 -0.000092466 -0.000073565 18 6 0.001889143 -0.002703700 -0.001656393 19 1 0.000448939 0.000105906 0.000558081 20 6 0.001890041 0.002710345 -0.001665368 21 1 0.000448845 -0.000105565 0.000557484 22 6 -0.010351551 0.002185437 -0.004917736 23 1 -0.000007717 0.000090077 -0.000073468 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351551 RMS 0.002894736 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 = 0.000007356 at pt 46 Maximum DWI gradient std dev = 0.025358525 at pt 37 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 0.26536 # 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 8 0 -2.011212 0.000188 0.279018 2 6 0 -1.358493 1.139877 -0.231618 3 8 0 -1.821348 2.218522 0.105576 4 6 0 -0.200960 0.718781 -1.067923 5 1 0 0.101830 1.333682 -1.921501 6 6 0 -0.201126 -0.718926 -1.067855 7 1 0 0.101616 -1.333991 -1.921329 8 6 0 -1.358793 -1.139696 -0.231573 9 8 0 -1.821934 -2.218205 0.105667 10 6 0 1.031170 -0.761098 1.447108 11 1 0 0.021423 -1.144197 1.760399 12 1 0 1.763886 -1.133300 2.215441 13 6 0 1.031487 0.761271 1.446993 14 1 0 0.021960 1.144835 1.760419 15 1 0 1.764520 1.133293 2.215110 16 6 0 1.402098 1.347747 0.125422 17 1 0 1.274832 2.439522 0.034177 18 6 0 2.377442 0.688547 -0.660829 19 1 0 2.999665 1.259987 -1.364127 20 6 0 2.377313 -0.689151 -0.660650 21 1 0 2.999455 -1.260890 -1.363776 22 6 0 1.401798 -1.347958 0.125714 23 1 0 1.274302 -2.439727 0.034710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409143 0.000000 3 O 2.233190 1.221233 0.000000 4 C 2.368046 1.488829 2.500396 0.000000 5 H 3.329480 2.241831 2.930972 1.094705 0.000000 6 C 2.368038 2.343915 3.553964 1.437707 2.243589 7 H 3.329505 3.332726 4.519567 2.243597 2.667673 8 C 1.409144 2.279573 3.406649 2.343928 3.332698 9 O 2.233192 3.406649 4.436728 3.553979 4.519533 10 C 3.346652 3.484583 4.337592 3.167581 4.074224 11 H 2.763279 3.330059 4.176377 3.394046 4.438776 12 H 4.391571 4.572164 5.342298 4.251036 5.095363 13 C 3.346854 2.945009 3.472988 2.800988 3.540998 14 H 2.763794 2.423610 2.699832 2.868926 3.687625 15 H 4.391871 3.967333 4.299570 3.848797 4.462762 16 C 3.672900 2.791334 3.339049 2.095105 2.425034 17 H 4.099804 2.948580 3.104879 2.520622 2.534461 18 C 4.540643 3.787496 4.534097 2.610516 2.680281 19 H 5.421800 4.504503 5.130398 3.259546 2.951872 20 C 4.540629 4.181585 5.164341 2.965743 3.295363 21 H 5.421796 5.102663 6.124169 3.774822 3.929261 22 C 3.672825 3.733124 4.807168 2.874894 3.615550 23 H 4.099692 4.451529 5.593511 3.656279 4.409090 6 7 8 9 10 6 C 0.000000 7 H 1.094704 0.000000 8 C 1.488828 2.241835 0.000000 9 O 2.500402 2.930972 1.221234 0.000000 10 C 2.800959 3.540995 2.945035 3.473159 0.000000 11 H 2.868694 3.687489 2.423420 2.699925 1.124502 12 H 3.848768 4.462767 3.967247 4.299567 1.125052 13 C 3.167772 4.074356 3.484924 4.338023 1.522369 14 H 3.394482 4.439167 3.330705 4.177104 2.179278 15 H 4.251158 5.095378 4.572507 5.342747 2.171715 16 C 2.874956 3.615544 3.733274 4.807368 2.516281 17 H 3.656327 4.409064 4.451675 5.593702 3.507095 18 C 2.965749 3.295285 4.181649 5.164445 2.890903 19 H 3.774777 3.929107 5.102678 6.124209 3.982813 20 C 2.610565 2.680285 3.787557 4.534195 2.501983 21 H 3.259603 2.951894 4.504542 5.130449 3.467709 22 C 2.095151 2.425089 2.791396 3.339189 1.492599 23 H 2.520654 2.534549 2.948590 3.104962 2.207210 11 12 13 14 15 11 H 0.000000 12 H 1.800933 0.000000 13 C 2.179280 2.171709 0.000000 14 H 2.289033 2.903662 1.124501 0.000000 15 H 2.903810 2.266593 1.125052 1.800942 0.000000 16 C 3.284691 3.264148 1.492601 2.149226 2.131698 17 H 4.170602 4.214516 2.207214 2.495159 2.588918 18 C 3.843452 3.459553 2.501959 3.408657 2.973971 19 H 4.940920 4.479763 3.467685 4.317729 3.788480 20 C 3.408630 2.974132 2.890870 3.843536 3.459308 21 H 4.317726 3.788628 3.982770 4.941011 4.479465 22 C 2.149220 2.131700 2.516298 3.284850 3.264009 23 H 2.495217 2.588828 3.507120 4.170794 4.214372 16 17 18 19 20 16 C 0.000000 17 H 1.102949 0.000000 18 C 1.415638 2.182818 0.000000 19 H 2.186019 2.514280 1.099242 0.000000 20 C 2.391214 3.389224 1.377698 2.163640 0.000000 21 H 3.402094 4.315280 2.163640 2.520877 1.099242 22 C 2.695705 3.790714 2.391210 3.402085 1.415636 23 H 3.790715 4.879250 3.389217 4.315265 2.182814 21 22 23 21 H 0.000000 22 C 2.186016 0.000000 23 H 2.514274 1.102949 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): 1.2248149 0.8852680 0.6773676 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 470.9851840771 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000019 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000003 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) = -0.541854219673E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=6.56D-08 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-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. Calling FoFJK, ICntrl= 100127 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 8 0.000930642 0.000000037 -0.002168001 2 6 0.000740133 0.000084006 -0.000302424 3 8 -0.000499923 -0.000438359 -0.000143702 4 6 0.016023403 0.008500932 0.014351984 5 1 -0.001483035 -0.000920672 -0.000663123 6 6 0.016026129 -0.008500960 0.014353732 7 1 -0.001483133 0.000921461 -0.000662910 8 6 0.000746196 -0.000083218 -0.000298988 9 8 -0.000498838 0.000440973 -0.000146150 10 6 0.000355752 -0.000095840 0.000181904 11 1 0.000104385 0.000089246 0.000397248 12 1 0.000318134 -0.000144693 -0.000438308 13 6 0.000351986 0.000093612 0.000177316 14 1 0.000103704 -0.000089221 0.000395912 15 1 0.000317351 0.000144627 -0.000438489 16 6 -0.020253283 -0.004683020 -0.010313125 17 1 -0.000037767 -0.000166550 -0.000154562 18 6 0.003296604 -0.004531015 -0.002927720 19 1 0.000970074 0.000271262 0.001098822 20 6 0.003293524 0.004529992 -0.002930285 21 1 0.000969240 -0.000271199 0.001098414 22 6 -0.020253918 0.004682042 -0.010313207 23 1 -0.000037360 0.000166555 -0.000154338 ------------------------------------------------------------------- Cartesian Forces: Max 0.020253918 RMS 0.005707447 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 = 0.000008232 at pt 13 Maximum DWI gradient std dev = 0.015107425 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 0.53063 # 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 8 0 -2.010656 0.000188 0.277630 2 6 0 -1.357825 1.139898 -0.231809 3 8 0 -1.821690 2.218271 0.105478 4 6 0 -0.187702 0.725590 -1.055759 5 1 0 0.088425 1.326110 -1.929772 6 6 0 -0.187868 -0.725734 -1.055689 7 1 0 0.088214 -1.326416 -1.929602 8 6 0 -1.358122 -1.139717 -0.231762 9 8 0 -1.822276 -2.217953 0.105568 10 6 0 1.031442 -0.761161 1.447162 11 1 0 0.022390 -1.143353 1.764365 12 1 0 1.767197 -1.134822 2.210960 13 6 0 1.031755 0.761332 1.447044 14 1 0 0.022922 1.143990 1.764375 15 1 0 1.767824 1.134815 2.210628 16 6 0 1.385276 1.343815 0.116797 17 1 0 1.274295 2.438398 0.032626 18 6 0 2.380115 0.684735 -0.663195 19 1 0 3.009788 1.263127 -1.353554 20 6 0 2.379983 -0.685340 -0.663018 21 1 0 3.009570 -1.264030 -1.353206 22 6 0 1.384976 -1.344027 0.117089 23 1 0 1.273767 -2.438605 0.033161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408779 0.000000 3 O 2.232765 1.221402 0.000000 4 C 2.372192 1.489876 2.499297 0.000000 5 H 3.322174 2.238167 2.930313 1.095797 0.000000 6 C 2.372184 2.351204 3.561580 1.451324 2.247315 7 H 3.322199 3.325092 4.511551 2.247323 2.652526 8 C 1.408781 2.279615 3.406568 2.351217 3.325062 9 O 2.232765 3.406567 4.436224 3.561594 4.511515 10 C 3.346911 3.484475 4.337913 3.156161 4.080400 11 H 2.766106 3.332108 4.177685 3.389717 4.444013 12 H 4.392970 4.572444 5.343819 4.237242 5.100993 13 C 3.347109 2.944818 3.473416 2.784309 3.551300 14 H 2.766611 2.427186 2.703444 2.858772 3.699214 15 H 4.393264 3.966763 4.300016 3.828946 4.472123 16 C 3.655619 2.772672 3.324068 2.057024 2.422928 17 H 4.098268 2.946877 3.104656 2.501146 2.548427 18 C 4.542315 3.790180 4.538475 2.597973 2.695816 19 H 5.427766 4.511047 5.136561 3.256006 2.978314 20 C 4.542299 4.181943 5.164843 2.956007 3.301793 21 H 5.427757 5.109847 6.131497 3.777514 3.946433 22 C 3.655544 3.716796 4.792996 2.851702 3.605594 23 H 4.098160 4.449851 5.592279 3.651544 4.408086 6 7 8 9 10 6 C 0.000000 7 H 1.095794 0.000000 8 C 1.489876 2.238170 0.000000 9 O 2.499304 2.930312 1.221402 0.000000 10 C 2.784283 3.551300 2.944843 3.473589 0.000000 11 H 2.858551 3.699086 2.427004 2.703547 1.124666 12 H 3.828920 4.472131 3.966678 4.300019 1.124432 13 C 3.156346 4.080527 3.484808 4.338339 1.522493 14 H 3.390142 4.444394 3.332741 4.178404 2.178838 15 H 4.237357 5.101005 4.572778 5.344263 2.172525 16 C 2.851760 3.605586 3.716941 4.793193 2.515152 17 H 3.651587 4.408056 4.449992 5.592466 3.506717 18 C 2.956013 3.301716 4.182006 5.164947 2.891910 19 H 3.777473 3.946284 5.109864 6.131541 3.981910 20 C 2.598015 2.695816 3.790234 4.538569 2.505428 21 H 3.256054 2.978329 4.511078 5.136607 3.465246 22 C 2.057068 2.422983 2.772729 3.324206 1.494595 23 H 2.501179 2.548518 2.946886 3.104741 2.207247 11 12 13 14 15 11 H 0.000000 12 H 1.801075 0.000000 13 C 2.178838 2.172520 0.000000 14 H 2.287343 2.904294 1.124665 0.000000 15 H 2.904434 2.269638 1.124432 1.801085 0.000000 16 C 3.279930 3.267266 1.494597 2.147196 2.138727 17 H 4.170746 4.213787 2.207250 2.498075 2.585844 18 C 3.846273 3.456476 2.505404 3.414728 2.972596 19 H 4.943391 4.472131 3.465222 4.319380 3.776550 20 C 3.414705 2.972758 2.891874 3.846352 3.456232 21 H 4.319382 3.776701 3.981864 4.943474 4.471835 22 C 2.147191 2.138728 2.515170 3.280087 3.267129 23 H 2.498137 2.585755 3.506741 4.170936 4.213643 16 17 18 19 20 16 C 0.000000 17 H 1.103410 0.000000 18 C 1.425650 2.186856 0.000000 19 H 2.192597 2.512906 1.098918 0.000000 20 C 2.390611 3.385883 1.370075 2.161022 0.000000 21 H 3.405891 4.317370 2.161021 2.527157 1.098919 22 C 2.687841 3.784986 2.390610 3.405885 1.425648 23 H 3.784987 4.877004 3.385878 4.317357 2.186852 21 22 23 21 H 0.000000 22 C 2.192595 0.000000 23 H 2.512898 1.103410 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): 1.2272584 0.8875064 0.6783091 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 471.2127186747 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000009 0.000000 0.000004 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) = -0.586990014619E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 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=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.15D-06 Max=9.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.43D-07 Max=2.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.23D-08 Max=5.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.86D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-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. Calling FoFJK, ICntrl= 100127 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 8 0.001231246 -0.000000143 -0.003318814 2 6 0.001217988 0.000110694 -0.000073175 3 8 -0.000806758 -0.000653478 -0.000300938 4 6 0.022593332 0.011014609 0.020523933 5 1 -0.001848938 -0.001246921 -0.000816725 6 6 0.022594065 -0.011014083 0.020527281 7 1 -0.001848395 0.001247333 -0.000816984 8 6 0.001223179 -0.000109740 -0.000070455 9 8 -0.000805133 0.000656018 -0.000303203 10 6 0.000347286 -0.000102071 -0.000093802 11 1 0.000156272 0.000126363 0.000588753 12 1 0.000488125 -0.000227766 -0.000703417 13 6 0.000343764 0.000099952 -0.000098283 14 1 0.000155771 -0.000126534 0.000587605 15 1 0.000487254 0.000227772 -0.000703648 16 6 -0.028157957 -0.006912806 -0.015118806 17 1 -0.000100882 -0.000246726 -0.000233980 18 6 0.004093535 -0.005246883 -0.003698197 19 1 0.001401987 0.000422581 0.001588730 20 6 0.004090719 0.005244904 -0.003700666 21 1 0.001401048 -0.000422524 0.001588327 22 6 -0.028156800 0.006912941 -0.015119683 23 1 -0.000100706 0.000246510 -0.000233853 ------------------------------------------------------------------- Cartesian Forces: Max 0.028157957 RMS 0.007987206 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 = 0.000009890 at pt 28 Maximum DWI gradient std dev = 0.008865400 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.79591 # 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 8 0 -2.010131 0.000188 0.276081 2 6 0 -1.357020 1.139946 -0.231732 3 8 0 -1.822075 2.217975 0.105317 4 6 0 -0.174275 0.731866 -1.043359 5 1 0 0.076469 1.318102 -1.936134 6 6 0 -0.174440 -0.732011 -1.043287 7 1 0 0.076262 -1.318406 -1.935966 8 6 0 -1.357314 -1.139764 -0.231683 9 8 0 -1.822660 -2.217655 0.105406 10 6 0 1.031600 -0.761208 1.446974 11 1 0 0.023506 -1.142508 1.768618 12 1 0 1.770852 -1.136517 2.205660 13 6 0 1.031912 0.761378 1.446853 14 1 0 0.024035 1.143145 1.768620 15 1 0 1.771472 1.136509 2.205325 16 6 0 1.368568 1.339627 0.107684 17 1 0 1.273290 2.436836 0.030847 18 6 0 2.382425 0.681726 -0.665288 19 1 0 3.020012 1.266413 -1.342372 20 6 0 2.382292 -0.682332 -0.665112 21 1 0 3.019787 -1.267315 -1.342026 22 6 0 1.368269 -1.339839 0.107975 23 1 0 1.272763 -2.437045 0.031383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408360 0.000000 3 O 2.232287 1.221484 0.000000 4 C 2.376267 1.491360 2.498643 0.000000 5 H 3.314317 2.234193 2.929465 1.097084 0.000000 6 C 2.376259 2.358249 3.568810 1.463877 2.250132 7 H 3.314344 3.316958 4.502944 2.250141 2.636508 8 C 1.408362 2.279711 3.406462 2.358262 3.316926 9 O 2.232286 3.406460 4.435630 3.568825 4.502906 10 C 3.347065 3.483956 4.338091 3.144068 4.084266 11 H 2.769314 3.334194 4.179185 3.385205 4.447763 12 H 4.394451 4.572389 5.345388 4.222617 5.103973 13 C 3.347259 2.944140 3.473706 2.767113 3.559132 14 H 2.769812 2.430789 2.707390 2.848808 3.709254 15 H 4.394740 3.965693 4.300371 3.808362 4.478582 16 C 3.638415 2.753889 3.309335 2.018573 2.418093 17 H 4.096127 2.944385 3.103987 2.481187 2.559875 18 C 4.543701 3.792279 4.542214 2.584988 2.708774 19 H 5.433696 4.517513 5.142672 3.252479 3.003277 20 C 4.543683 4.182220 5.165466 2.946025 3.306668 21 H 5.433684 5.117041 6.138866 3.779942 3.962382 22 C 3.638340 3.700262 4.778739 2.827893 3.593297 23 H 4.096020 4.447455 5.590411 3.645681 4.404926 6 7 8 9 10 6 C 0.000000 7 H 1.097081 0.000000 8 C 1.491360 2.234197 0.000000 9 O 2.498653 2.929463 1.221485 0.000000 10 C 2.767090 3.559133 2.944165 3.473881 0.000000 11 H 2.848596 3.709132 2.430612 2.707498 1.124766 12 H 3.808338 4.478591 3.965611 4.300379 1.123812 13 C 3.144248 4.084389 3.484283 4.338514 1.522586 14 H 3.385620 4.448137 3.334818 4.179898 2.178349 15 H 4.222727 5.103983 4.572716 5.345828 2.173439 16 C 2.827948 3.593285 3.700403 4.778933 2.514111 17 H 3.645721 4.404892 4.447592 5.590596 3.505897 18 C 2.946030 3.306590 4.182282 5.165571 2.892825 19 H 3.779904 3.962235 5.117060 6.138914 3.980638 20 C 2.585027 2.708770 3.792329 4.542305 2.508286 21 H 3.252520 3.003285 4.517538 5.142714 3.462305 22 C 2.018616 2.418147 2.753943 3.309471 1.497023 23 H 2.481220 2.559967 2.944393 3.104071 2.206918 11 12 13 14 15 11 H 0.000000 12 H 1.801182 0.000000 13 C 2.178347 2.173436 0.000000 14 H 2.285653 2.905035 1.124765 0.000000 15 H 2.905172 2.273026 1.123812 1.801192 0.000000 16 C 3.275498 3.270264 1.497025 2.145946 2.145621 17 H 4.170554 4.212627 2.206921 2.500827 2.582129 18 C 3.849185 3.452878 2.508261 3.420354 2.969935 19 H 4.945726 4.463519 3.462279 4.320804 3.763227 20 C 3.420332 2.970097 2.892788 3.849259 3.452636 21 H 4.320808 3.763379 3.980590 4.945804 4.463224 22 C 2.145941 2.145622 2.514129 3.275656 3.270131 23 H 2.500890 2.582043 3.505920 4.170740 4.212485 16 17 18 19 20 16 C 0.000000 17 H 1.104015 0.000000 18 C 1.434652 2.189793 0.000000 19 H 2.198929 2.511306 1.098553 0.000000 20 C 2.390224 3.382817 1.364058 2.159392 0.000000 21 H 3.409448 4.319233 2.159390 2.533728 1.098553 22 C 2.679466 3.778657 2.390224 3.409444 1.434650 23 H 3.778658 4.873881 3.382814 4.319222 2.189789 21 22 23 21 H 0.000000 22 C 2.198926 0.000000 23 H 2.511297 1.104015 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): 1.2299364 0.8898718 0.6792802 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 471.4691064371 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000041 0.000000 0.000039 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) = -0.645076626063E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 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=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.94D-07 Max=1.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.66D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.31D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.001386303 -0.000000171 -0.004460018 2 6 0.001823512 0.000141626 0.000459211 3 8 -0.001104970 -0.000882537 -0.000542146 4 6 0.027618931 0.012266018 0.025419008 5 1 -0.001946390 -0.001511405 -0.000738846 6 6 0.027618780 -0.012265370 0.025422839 7 1 -0.001945642 0.001511794 -0.000739081 8 6 0.001828159 -0.000140585 0.000461501 9 8 -0.001102889 0.000885092 -0.000544365 10 6 0.000187594 -0.000089026 -0.000656723 11 1 0.000212804 0.000144946 0.000757083 12 1 0.000652152 -0.000302587 -0.000992963 13 6 0.000184141 0.000086886 -0.000661230 14 1 0.000212351 -0.000145140 0.000755984 15 1 0.000651263 0.000302536 -0.000993267 16 6 -0.033899714 -0.008852341 -0.019196660 17 1 -0.000216710 -0.000350062 -0.000328300 18 6 0.004264923 -0.005068205 -0.003952222 19 1 0.001714035 0.000543492 0.002005737 20 6 0.004262370 0.005065900 -0.003954680 21 1 0.001713057 -0.000543420 0.002005344 22 6 -0.033897464 0.008852705 -0.019197983 23 1 -0.000216595 0.000349853 -0.000328223 ------------------------------------------------------------------- Cartesian Forces: Max 0.033899714 RMS 0.009703589 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 = 0.000008192 at pt 45 Maximum DWI gradient std dev = 0.005801980 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.06118 # 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 8 0 -2.009646 0.000188 0.274363 2 6 0 -1.356027 1.140009 -0.231367 3 8 0 -1.822503 2.217637 0.105082 4 6 0 -0.160740 0.737593 -1.030731 5 1 0 0.066189 1.309834 -1.940541 6 6 0 -0.160905 -0.737737 -1.030657 7 1 0 0.065987 -1.310136 -1.940374 8 6 0 -1.356320 -1.139827 -0.231317 9 8 0 -1.823088 -2.217316 0.105171 10 6 0 1.031634 -0.761240 1.446503 11 1 0 0.024787 -1.141727 1.773128 12 1 0 1.774860 -1.138349 2.199493 13 6 0 1.031945 0.761409 1.446381 14 1 0 0.025314 1.142363 1.773125 15 1 0 1.775476 1.138341 2.199157 16 6 0 1.352017 1.335197 0.098133 17 1 0 1.271687 2.434841 0.028762 18 6 0 2.384361 0.679400 -0.667100 19 1 0 3.030171 1.269797 -1.330669 20 6 0 2.384227 -0.680007 -0.666925 21 1 0 3.029941 -1.270699 -1.330326 22 6 0 1.351720 -1.335408 0.098424 23 1 0 1.271160 -2.435051 0.029299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407897 0.000000 3 O 2.231761 1.221507 0.000000 4 C 2.380230 1.493196 2.498411 0.000000 5 H 3.306066 2.229981 2.928453 1.098504 0.000000 6 C 2.380221 2.364976 3.575618 1.475331 2.252112 7 H 3.306094 3.308480 4.493936 2.252121 2.619971 8 C 1.407900 2.279836 3.406325 2.364990 3.308446 9 O 2.231760 3.406324 4.434953 3.575635 4.493895 10 C 3.347099 3.482948 4.338112 3.131285 4.085768 11 H 2.772937 3.336311 4.180930 3.380516 4.450079 12 H 4.396007 4.571920 5.346982 4.207143 5.104217 13 C 3.347291 2.942887 3.473838 2.749390 3.564364 14 H 2.773430 2.434357 2.711643 2.839024 3.717664 15 H 4.396291 3.964059 4.300637 3.787044 4.481982 16 C 3.621338 2.734991 3.294894 1.979873 2.410433 17 H 4.093288 2.940942 3.102743 2.460696 2.568466 18 C 4.544775 3.793749 4.545343 2.571605 2.719010 19 H 5.439467 4.523720 5.148614 3.248864 3.026340 20 C 4.544756 4.182305 5.166131 2.935780 3.309813 21 H 5.439450 5.124055 6.146145 3.781989 3.976850 22 C 3.621265 3.683524 4.764438 2.803544 3.578725 23 H 4.093181 4.444223 5.587843 3.638636 4.399589 6 7 8 9 10 6 C 0.000000 7 H 1.098501 0.000000 8 C 1.493196 2.229985 0.000000 9 O 2.498421 2.928452 1.221507 0.000000 10 C 2.749369 3.564365 2.942912 3.474014 0.000000 11 H 2.838820 3.717546 2.434185 2.711755 1.124809 12 H 3.787023 4.481992 3.963978 4.300650 1.123205 13 C 3.131461 4.085888 3.483270 4.338532 1.522649 14 H 3.380924 4.450446 3.336927 4.181638 2.177858 15 H 4.207248 5.104224 4.572242 5.347417 2.174441 16 C 2.803597 3.578711 3.683662 4.764629 2.513124 17 H 3.638673 4.399553 4.444357 5.588026 3.504647 18 C 2.935785 3.309734 4.182366 5.166236 2.893550 19 H 3.781953 3.976705 5.124077 6.146195 3.978938 20 C 2.571640 2.719002 3.793794 4.545431 2.510515 21 H 3.248900 3.026341 4.523741 5.148652 3.458838 22 C 1.979917 2.410486 2.735043 3.295028 1.499815 23 H 2.460730 2.568557 2.940948 3.102827 2.206238 11 12 13 14 15 11 H 0.000000 12 H 1.801265 0.000000 13 C 2.177856 2.174438 0.000000 14 H 2.284090 2.905916 1.124808 0.000000 15 H 2.906049 2.276689 1.123205 1.801274 0.000000 16 C 3.271437 3.273062 1.499817 2.145443 2.152294 17 H 4.170061 4.211050 2.206239 2.503347 2.577853 18 C 3.852117 3.448631 2.510489 3.425512 2.965939 19 H 4.947862 4.453876 3.458811 4.321914 3.748495 20 C 3.425493 2.966101 2.893512 3.852187 3.448390 21 H 4.321922 3.748648 3.978888 4.947935 4.453583 22 C 2.145437 2.152295 2.513143 3.271594 3.272932 23 H 2.503412 2.577769 3.504668 4.170246 4.210908 16 17 18 19 20 16 C 0.000000 17 H 1.104755 0.000000 18 C 1.442700 2.191767 0.000000 19 H 2.204984 2.509512 1.098164 0.000000 20 C 2.389941 3.379942 1.359407 2.158596 0.000000 21 H 3.412714 4.320834 2.158594 2.540496 1.098164 22 C 2.670605 3.771742 2.389943 3.412711 1.442699 23 H 3.771743 4.869892 3.379940 4.320825 2.191763 21 22 23 21 H 0.000000 22 C 2.204980 0.000000 23 H 2.509503 1.104754 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): 1.2328701 0.8923759 0.6802881 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 471.7566250835 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000071 0.000000 0.000069 Rot= 1.000000 0.000000 0.000006 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) = -0.712846187008E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 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=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.001433010 -0.000000141 -0.005561095 2 6 0.002542284 0.000165232 0.001180315 3 8 -0.001381297 -0.001109521 -0.000842044 4 6 0.031416104 0.012658483 0.029332409 5 1 -0.001851175 -0.001707702 -0.000518393 6 6 0.031415492 -0.012657755 0.029336508 7 1 -0.001850329 0.001708071 -0.000518613 8 6 0.002546565 -0.000164155 0.001182299 9 8 -0.001378806 0.001112141 -0.000844268 10 6 -0.000072554 -0.000065408 -0.001427060 11 1 0.000272154 0.000145006 0.000899547 12 1 0.000805209 -0.000364730 -0.001290368 13 6 -0.000076003 0.000063187 -0.001431635 14 1 0.000271748 -0.000145203 0.000898455 15 1 0.000804305 0.000364594 -0.001290738 16 6 -0.038014446 -0.010528886 -0.022615171 17 1 -0.000370012 -0.000462606 -0.000435493 18 6 0.004016223 -0.004464310 -0.003852842 19 1 0.001919992 0.000635188 0.002353049 20 6 0.004013809 0.004461927 -0.003855200 21 1 0.001919012 -0.000635088 0.002352672 22 6 -0.038011374 0.010529268 -0.022616877 23 1 -0.000369911 0.000462406 -0.000435458 ------------------------------------------------------------------- Cartesian Forces: Max 0.038014446 RMS 0.011002404 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 = 0.000005991 at pt 45 Maximum DWI gradient std dev = 0.004172485 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.32646 # 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 8 0 -2.009206 0.000187 0.272481 2 6 0 -1.354821 1.140078 -0.230716 3 8 0 -1.822969 2.217261 0.104772 4 6 0 -0.147158 0.742806 -1.017894 5 1 0 0.057664 1.301464 -1.943088 6 6 0 -0.147324 -0.742949 -1.017819 7 1 0 0.057465 -1.301764 -1.942921 8 6 0 -1.355112 -1.139895 -0.230665 9 8 0 -1.823553 -2.216940 0.104859 10 6 0 1.031544 -0.761258 1.445733 11 1 0 0.026237 -1.141058 1.777836 12 1 0 1.779196 -1.140274 2.192480 13 6 0 1.031853 0.761427 1.445608 14 1 0 0.026762 1.141693 1.777828 15 1 0 1.779807 1.140266 2.192142 16 6 0 1.335649 1.330555 0.088219 17 1 0 1.269443 2.432452 0.026339 18 6 0 2.385941 0.677617 -0.668640 19 1 0 3.040120 1.273231 -1.318544 20 6 0 2.385806 -0.678225 -0.668466 21 1 0 3.039885 -1.274133 -1.318202 22 6 0 1.335354 -1.330766 0.088509 23 1 0 1.268917 -2.432663 0.026876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407401 0.000000 3 O 2.231194 1.221490 0.000000 4 C 2.384067 1.495301 2.498548 0.000000 5 H 3.297577 2.225618 2.927319 1.100015 0.000000 6 C 2.384058 2.371365 3.582017 1.485755 2.253390 7 H 3.297608 3.299816 4.484709 2.253400 2.603227 8 C 1.407403 2.279972 3.406157 2.371380 3.299781 9 O 2.231192 3.406154 4.434201 3.582035 4.484666 10 C 3.347011 3.481422 4.337972 3.117853 4.085018 11 H 2.776970 3.338440 4.182943 3.375666 4.451087 12 H 4.397617 4.570990 5.348567 4.190863 5.101831 13 C 3.347201 2.941029 3.473803 2.731164 3.567064 14 H 2.777457 2.437832 2.716150 2.829385 3.724472 15 H 4.397897 3.961835 4.300818 3.765037 4.482397 16 C 3.604426 2.715996 3.280761 1.941044 2.400063 17 H 4.089748 2.936507 3.100883 2.439690 2.574138 18 C 4.545540 3.794594 4.547922 2.557893 2.726587 19 H 5.444969 4.529526 5.154285 3.245070 3.047277 20 C 4.545520 4.182121 5.166771 2.925292 3.311204 21 H 5.444950 5.130738 6.153213 3.783579 3.989714 22 C 3.604353 3.666608 4.750133 2.778789 3.562093 23 H 4.089642 4.440139 5.584588 3.630484 4.392219 6 7 8 9 10 6 C 0.000000 7 H 1.100012 0.000000 8 C 1.495302 2.225622 0.000000 9 O 2.498559 2.927317 1.221491 0.000000 10 C 2.731145 3.567065 2.941055 3.473979 0.000000 11 H 2.829187 3.724358 2.437663 2.716265 1.124804 12 H 3.765018 4.482408 3.961757 4.300834 1.122616 13 C 3.118025 4.085134 3.481740 4.338389 1.522685 14 H 3.376066 4.451449 3.339050 4.183647 2.177406 15 H 4.190964 5.101835 4.571306 5.348999 2.175504 16 C 2.778839 3.562076 3.666743 4.750322 2.512171 17 H 3.630520 4.392180 4.440271 5.584769 3.503007 18 C 2.925297 3.311124 4.182182 5.166875 2.894015 19 H 3.783545 3.989571 5.130762 6.153266 3.976776 20 C 2.557925 2.726574 3.794637 4.548008 2.512122 21 H 3.245102 3.047272 4.529542 5.154320 3.454824 22 C 1.941088 2.400114 2.716046 3.280894 1.502896 23 H 2.439725 2.574228 2.936512 3.100966 2.205243 11 12 13 14 15 11 H 0.000000 12 H 1.801332 0.000000 13 C 2.177404 2.175501 0.000000 14 H 2.282751 2.906946 1.124803 0.000000 15 H 2.907077 2.280540 1.122616 1.801341 0.000000 16 C 3.267757 3.275613 1.502899 2.145608 2.158698 17 H 4.169326 4.209084 2.205244 2.505600 2.573115 18 C 3.855001 3.443672 2.512095 3.430204 2.960661 19 H 4.949733 4.443222 3.454796 4.322632 3.732423 20 C 3.430186 2.960824 2.893976 3.855067 3.443432 21 H 4.322643 3.732579 3.976725 4.949801 4.442930 22 C 2.145601 2.158698 2.512191 3.267914 3.275486 23 H 2.505666 2.573032 3.503028 4.169508 4.208943 16 17 18 19 20 16 C 0.000000 17 H 1.105618 0.000000 18 C 1.449923 2.192946 0.000000 19 H 2.210766 2.507548 1.097762 0.000000 20 C 2.389685 3.377178 1.355842 2.158451 0.000000 21 H 3.415675 4.322155 2.158449 2.547364 1.097762 22 C 2.661321 3.764309 2.389688 3.415674 1.449921 23 H 3.764309 4.865115 3.377177 4.322148 2.192942 21 22 23 21 H 0.000000 22 C 2.210762 0.000000 23 H 2.507539 1.105617 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): 1.2360572 0.8950182 0.6813345 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 472.0750645570 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000099 0.000000 0.000094 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) = -0.788034827743E-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 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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.001412040 -0.000000089 -0.006603536 2 6 0.003332211 0.000175496 0.001994311 3 8 -0.001626444 -0.001323755 -0.001176912 4 6 0.034311939 0.012592438 0.032538381 5 1 -0.001641158 -0.001845360 -0.000230712 6 6 0.034311150 -0.012591664 0.032542678 7 1 -0.001640269 0.001845702 -0.000230917 8 6 0.003336220 -0.000174408 0.001996077 9 8 -0.001623576 0.001326459 -0.001179168 10 6 -0.000381826 -0.000037670 -0.002321582 11 1 0.000332317 0.000129722 0.001015337 12 1 0.000943424 -0.000412989 -0.001581852 13 6 -0.000385298 0.000035326 -0.002326232 14 1 0.000331955 -0.000129920 0.001014232 15 1 0.000942500 0.000412760 -0.001582276 16 6 -0.041025125 -0.011962159 -0.025467111 17 1 -0.000539844 -0.000572314 -0.000548422 18 6 0.003543776 -0.003762168 -0.003558473 19 1 0.002043365 0.000703398 0.002642429 20 6 0.003541462 0.003759835 -0.003560696 21 1 0.002042408 -0.000703263 0.002642072 22 6 -0.041021490 0.011962497 -0.025469205 23 1 -0.000539736 0.000572125 -0.000548424 ------------------------------------------------------------------- Cartesian Forces: Max 0.041025125 RMS 0.012016211 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 = 0.000004259 at pt 45 Maximum DWI gradient std dev = 0.003059652 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.59175 # 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 8 0 -2.008809 0.000187 0.270445 2 6 0 -1.353394 1.140145 -0.229792 3 8 0 -1.823467 2.216852 0.104384 4 6 0 -0.133581 0.747569 -1.004874 5 1 0 0.050832 1.293104 -1.943966 6 6 0 -0.133747 -0.747712 -1.004796 7 1 0 0.050638 -1.293402 -1.943800 8 6 0 -1.353683 -1.139961 -0.229741 9 8 0 -1.824050 -2.216531 0.104471 10 6 0 1.031338 -0.761265 1.444662 11 1 0 0.027853 -1.140533 1.782679 12 1 0 1.783815 -1.142253 2.184678 13 6 0 1.031645 0.761432 1.444536 14 1 0 0.028377 1.141166 1.782666 15 1 0 1.784422 1.142243 2.184338 16 6 0 1.319474 1.325740 0.078019 17 1 0 1.266587 2.429729 0.023578 18 6 0 2.387197 0.676246 -0.669932 19 1 0 3.049757 1.276681 -1.306075 20 6 0 2.387061 -0.676855 -0.669759 21 1 0 3.049518 -1.277582 -1.305735 22 6 0 1.319179 -1.325952 0.078307 23 1 0 1.266061 -2.429940 0.024114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406879 0.000000 3 O 2.230590 1.221451 0.000000 4 C 2.387781 1.497602 2.498992 0.000000 5 H 3.288977 2.221179 2.926097 1.101594 0.000000 6 C 2.387772 2.377430 3.588047 1.495281 2.254115 7 H 3.289009 3.291091 4.475401 2.254125 2.586506 8 C 1.406882 2.280106 3.405956 2.377446 3.291054 9 O 2.230588 3.405953 4.433383 3.588066 4.475356 10 C 3.346803 3.479382 4.337677 3.103843 4.082232 11 H 2.781382 3.340565 4.185224 3.370673 4.450954 12 H 4.399256 4.569582 5.350112 4.173856 5.097047 13 C 3.346990 2.938573 3.473604 2.712481 3.567438 14 H 2.781864 2.441163 2.720856 2.819845 3.729795 15 H 4.399531 3.959030 4.300914 3.742402 4.480065 16 C 3.587699 2.696926 3.266933 1.902184 2.387244 17 H 4.085564 2.931130 3.098432 2.418232 2.577053 18 C 4.546013 3.794858 4.550025 2.543933 2.731717 19 H 5.450132 4.534839 5.159615 3.241037 3.066060 20 C 4.545992 4.181634 5.167339 2.914605 3.310937 21 H 5.450111 5.136992 6.159991 3.784689 4.000984 22 C 3.587627 3.649548 4.735860 2.753776 3.543690 23 H 4.085459 4.435258 5.580709 3.621378 4.383055 6 7 8 9 10 6 C 0.000000 7 H 1.101591 0.000000 8 C 1.497603 2.221184 0.000000 9 O 2.499005 2.926095 1.221452 0.000000 10 C 2.712463 3.567439 2.938598 3.473781 0.000000 11 H 2.819653 3.729683 2.440999 2.720974 1.124758 12 H 3.742386 4.480076 3.958954 4.300933 1.122050 13 C 3.104011 4.082345 3.479697 4.338091 1.522697 14 H 3.371067 4.451311 3.341169 4.185923 2.177021 15 H 4.173953 5.097048 4.569894 5.350540 2.176602 16 C 2.753823 3.543671 3.649680 4.736045 2.511240 17 H 3.621411 4.383014 4.435388 5.580888 3.501037 18 C 2.914610 3.310856 4.181693 5.167442 2.894184 19 H 3.784658 4.000842 5.137016 6.160046 3.974141 20 C 2.543962 2.731700 3.794898 4.550109 2.513143 21 H 3.241065 3.066049 4.534851 5.159648 3.450264 22 C 1.902227 2.387295 2.696975 3.267064 1.506204 23 H 2.418266 2.577142 2.931134 3.098514 2.203980 11 12 13 14 15 11 H 0.000000 12 H 1.801390 0.000000 13 C 2.177018 2.176600 0.000000 14 H 2.281699 2.908123 1.124757 0.000000 15 H 2.908252 2.284496 1.122050 1.801398 0.000000 16 C 3.264453 3.277899 1.506207 2.146350 2.164816 17 H 4.168413 4.206772 2.203981 2.507578 2.568006 18 C 3.857783 3.437995 2.513116 3.434446 2.954208 19 H 4.951285 4.431615 3.450234 4.322895 3.715122 20 C 3.434430 2.954371 2.894143 3.857846 3.437755 21 H 4.322909 3.715280 3.974088 4.951349 4.431324 22 C 2.146342 2.164816 2.511260 3.264610 3.277774 23 H 2.507645 2.567926 3.501058 4.168593 4.206632 16 17 18 19 20 16 C 0.000000 17 H 1.106594 0.000000 18 C 1.456470 2.193496 0.000000 19 H 2.216304 2.505432 1.097354 0.000000 20 C 2.389415 3.374469 1.353101 2.158789 0.000000 21 H 3.418350 4.323201 2.158786 2.554263 1.097355 22 C 2.651692 3.756447 2.389418 3.418349 1.456469 23 H 3.756447 4.859669 3.374469 4.323195 2.193492 21 22 23 21 H 0.000000 22 C 2.216300 0.000000 23 H 2.505423 1.106593 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): 1.2394797 0.8977895 0.6824169 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 472.4225476719 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000124 0.000000 0.000114 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) = -0.869074407037E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.04D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.06D-07 Max=9.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.001356666 -0.000000032 -0.007578918 2 6 0.004149027 0.000173444 0.002837277 3 8 -0.001835708 -0.001520415 -0.001528920 4 6 0.036498972 0.012311459 0.035184700 5 1 -0.001375756 -0.001938433 0.000075440 6 6 0.036498256 -0.012310696 0.035189239 7 1 -0.001374855 0.001938744 0.000075251 8 6 0.004152837 -0.000172362 0.002838888 9 8 -0.001832490 0.001523214 -0.001531222 10 6 -0.000703985 -0.000009178 -0.003272488 11 1 0.000391687 0.000103219 0.001105736 12 1 0.001064882 -0.000448231 -0.001858556 13 6 -0.000707490 0.000006682 -0.003277197 14 1 0.000391363 -0.000103420 0.001104606 15 1 0.001063935 0.000447908 -0.001859019 16 6 -0.043236582 -0.013153575 -0.027804411 17 1 -0.000709589 -0.000671850 -0.000660375 18 6 0.002972098 -0.003109859 -0.003170337 19 1 0.002104957 0.000754069 0.002885208 20 6 0.002969885 0.003107640 -0.003172418 21 1 0.002104036 -0.000753893 0.002884874 22 6 -0.043232680 0.013153891 -0.027806949 23 1 -0.000709467 0.000671674 -0.000660410 ------------------------------------------------------------------- Cartesian Forces: Max 0.043236582 RMS 0.012815901 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 = 0.000003465 at pt 29 Maximum DWI gradient std dev = 0.002301211 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.85704 # 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 8 0 -2.008450 0.000187 0.268263 2 6 0 -1.351748 1.140207 -0.228613 3 8 0 -1.823990 2.216415 0.103920 4 6 0 -0.120050 0.751955 -0.991691 5 1 0 0.045542 1.284812 -1.943402 6 6 0 -0.120216 -0.752098 -0.991612 7 1 0 0.045351 -1.285109 -1.943237 8 6 0 -1.352035 -1.140023 -0.228561 9 8 0 -1.824572 -2.216092 0.104007 10 6 0 1.031027 -0.761261 1.443302 11 1 0 0.029634 -1.140167 1.787605 12 1 0 1.788677 -1.144254 2.176146 13 6 0 1.031333 0.761427 1.443174 14 1 0 0.030156 1.140799 1.787586 15 1 0 1.789280 1.144242 2.175804 16 6 0 1.303489 1.320795 0.067603 17 1 0 1.263175 2.426732 0.020494 18 6 0 2.388168 0.675182 -0.671002 19 1 0 3.059034 1.280132 -1.293306 20 6 0 2.388031 -0.675792 -0.670830 21 1 0 3.058790 -1.281031 -1.292967 22 6 0 1.303196 -1.321007 0.067891 23 1 0 1.262650 -2.426944 0.021031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406339 0.000000 3 O 2.229954 1.221398 0.000000 4 C 2.391379 1.500036 2.499684 0.000000 5 H 3.280336 2.216716 2.924818 1.103228 0.000000 6 C 2.391369 2.383203 3.593759 1.504053 2.254414 7 H 3.280369 3.282374 4.466090 2.254424 2.569921 8 C 1.406341 2.280230 3.405724 2.383220 3.282336 9 O 2.229952 3.405722 4.432507 3.593779 4.466042 10 C 3.346482 3.476851 4.337236 3.089335 4.077666 11 H 2.786144 3.342672 4.187762 3.365563 4.449852 12 H 4.400902 4.567701 5.351596 4.156205 5.090143 13 C 3.346668 2.935544 3.473249 2.693388 3.565755 14 H 2.786621 2.444324 2.725718 2.810363 3.733798 15 H 4.401174 3.955666 4.300927 3.719201 4.475292 16 C 3.571164 2.677805 3.253395 1.863370 2.372313 17 H 4.080814 2.924897 3.095446 2.396395 2.577499 18 C 4.546217 3.794591 4.551722 2.529800 2.734693 19 H 5.454919 4.539619 5.164570 3.236744 3.082820 20 C 4.546195 4.180832 5.167806 2.903770 3.309179 21 H 5.454896 5.142771 6.166439 3.785344 4.010771 22 C 3.571093 3.632384 4.721646 2.728646 3.523817 23 H 4.080710 4.429669 5.576289 3.611490 4.372354 6 7 8 9 10 6 C 0.000000 7 H 1.103225 0.000000 8 C 1.500037 2.216721 0.000000 9 O 2.499697 2.924816 1.221399 0.000000 10 C 2.693371 3.565757 2.935570 3.473426 0.000000 11 H 2.810177 3.733689 2.444163 2.725839 1.124678 12 H 3.719187 4.475304 3.955592 4.300949 1.121507 13 C 3.089499 4.077775 3.477162 4.337647 1.522688 14 H 3.365949 4.450203 3.343270 4.188458 2.176719 15 H 4.156297 5.090141 4.568008 5.352020 2.177717 16 C 2.728692 3.523795 3.632513 4.721828 2.510327 17 H 3.611522 4.372311 4.429797 5.576466 3.498796 18 C 2.903775 3.309096 4.180890 5.167909 2.894043 19 H 3.785314 4.010630 5.142797 6.166495 3.971035 20 C 2.529828 2.734673 3.794629 4.551804 2.513627 21 H 3.236768 3.082805 4.539629 5.164601 3.445164 22 C 1.863412 2.372361 2.677852 3.253524 1.509685 23 H 2.396429 2.577586 2.924900 3.095526 2.202500 11 12 13 14 15 11 H 0.000000 12 H 1.801447 0.000000 13 C 2.176716 2.177714 0.000000 14 H 2.280966 2.909440 1.124676 0.000000 15 H 2.909566 2.288497 1.121507 1.801455 0.000000 16 C 3.261510 3.279913 1.509688 2.147584 2.170640 17 H 4.167381 4.204156 2.202500 2.509297 2.562601 18 C 3.860430 3.431617 2.513599 3.438266 2.946692 19 H 4.952485 4.419112 3.445133 4.322662 3.696683 20 C 3.438253 2.946856 2.894001 3.860491 3.431378 21 H 4.322679 3.696842 3.970981 4.952544 4.418821 22 C 2.147575 2.170639 2.510347 3.261667 3.279791 23 H 2.509364 2.562523 3.498816 4.167560 4.204017 16 17 18 19 20 16 C 0.000000 17 H 1.107673 0.000000 18 C 1.462492 2.193559 0.000000 19 H 2.221635 2.503172 1.096944 0.000000 20 C 2.389116 3.371778 1.350974 2.159481 0.000000 21 H 3.420780 4.323994 2.159478 2.561163 1.096944 22 C 2.641802 3.748252 2.389120 3.420781 1.462490 23 H 3.748251 4.853676 3.371778 4.323989 2.193556 21 22 23 21 H 0.000000 22 C 2.221631 0.000000 23 H 2.503163 1.107672 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): 1.2431137 0.9006774 0.6835305 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 472.7965260288 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000144 0.000000 0.000129 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) = -0.954677056346E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 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=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.001289060 0.000000032 -0.008482541 2 6 0.004953980 0.000162864 0.003669582 3 8 -0.002008254 -0.001696753 -0.001884817 4 6 0.038017161 0.011917978 0.037290180 5 1 -0.001094829 -0.001998613 0.000370823 6 6 0.038016776 -0.011917306 0.037295071 7 1 -0.001093928 0.001998888 0.000370658 8 6 0.004957649 -0.000161808 0.003671093 9 8 -0.002004706 0.001699646 -0.001887170 10 6 -0.001015139 0.000018612 -0.004228006 11 1 0.000449236 0.000069228 0.001172721 12 1 0.001168985 -0.000471823 -0.002114515 13 6 -0.001018679 -0.000021276 -0.004232747 14 1 0.000448942 -0.000069440 0.001171557 15 1 0.001168009 0.000471410 -0.002115000 16 6 -0.044738570 -0.014075938 -0.029611821 17 1 -0.000868069 -0.000756221 -0.000766090 18 6 0.002369100 -0.002550251 -0.002742147 19 1 0.002119923 0.000791663 0.003089312 20 6 0.002366993 0.002548181 -0.002744085 21 1 0.002119045 -0.000791448 0.003089002 22 6 -0.044734751 0.014076310 -0.029614905 23 1 -0.000867935 0.000756063 -0.000766156 ------------------------------------------------------------------- Cartesian Forces: Max 0.044738570 RMS 0.013414199 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 = 0.000003647 at pt 19 Maximum DWI gradient std dev = 0.001801289 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12234 # 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 8 0 -2.008123 0.000187 0.265933 2 6 0 -1.349888 1.140263 -0.227192 3 8 0 -1.824534 2.215949 0.103381 4 6 0 -0.106603 0.756028 -0.978360 5 1 0 0.041590 1.276592 -1.941621 6 6 0 -0.106769 -0.756171 -0.978279 7 1 0 0.041403 -1.276889 -1.941456 8 6 0 -1.350175 -1.140079 -0.227139 9 8 0 -1.825115 -2.215626 0.103467 10 6 0 1.030622 -0.761248 1.441663 11 1 0 0.031582 -1.139966 1.792585 12 1 0 1.793761 -1.146259 2.166919 13 6 0 1.030927 0.761413 1.441533 14 1 0 0.032103 1.140598 1.792562 15 1 0 1.794360 1.146245 2.166575 16 6 0 1.287692 1.315760 0.057032 17 1 0 1.259268 2.423520 0.017106 18 6 0 2.388889 0.674345 -0.671880 19 1 0 3.067951 1.283587 -1.280223 20 6 0 2.388752 -0.674955 -0.671708 21 1 0 3.067704 -1.284486 -1.279885 22 6 0 1.287401 -1.315971 0.057319 23 1 0 1.258744 -2.423733 0.017642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405780 0.000000 3 O 2.229289 1.221339 0.000000 4 C 2.394857 1.502547 2.500564 0.000000 5 H 3.271670 2.212253 2.923498 1.104907 0.000000 6 C 2.394847 2.388711 3.599195 1.512200 2.254366 7 H 3.271704 3.273685 4.456793 2.254376 2.553481 8 C 1.405782 2.280342 3.405464 2.388729 3.273645 9 O 2.229286 3.405461 4.431576 3.599217 4.456743 10 C 3.346057 3.473852 4.336660 3.074397 4.071558 11 H 2.791239 3.344758 4.190555 3.360361 4.447938 12 H 4.402546 4.565356 5.353008 4.137977 5.081379 13 C 3.346240 2.931970 3.472749 2.673927 3.562292 14 H 2.791712 2.447306 2.730717 2.800918 3.736670 15 H 4.402813 3.951765 4.300864 3.695476 4.468385 16 C 3.554824 2.658649 3.240130 1.824663 2.355614 17 H 4.075574 2.917898 3.091984 2.374254 2.575810 18 C 4.546174 3.793848 4.553077 2.515568 2.735829 19 H 5.459326 4.543866 5.169146 3.232218 3.097799 20 C 4.546152 4.179718 5.168160 2.892844 3.306114 21 H 5.459301 5.148077 6.172558 3.785610 4.019252 22 C 3.554753 3.615152 4.707518 2.703527 3.502740 23 H 4.075470 4.423457 5.571410 3.600982 4.360342 6 7 8 9 10 6 C 0.000000 7 H 1.104904 0.000000 8 C 1.502549 2.212259 0.000000 9 O 2.500579 2.923496 1.221340 0.000000 10 C 2.673911 3.562293 2.931997 3.472927 0.000000 11 H 2.800737 3.736564 2.447149 2.730841 1.124569 12 H 3.695464 4.468397 3.951693 4.300889 1.120987 13 C 3.074558 4.071664 3.474159 4.337068 1.522661 14 H 3.360741 4.448283 3.345350 4.191246 2.176508 15 H 4.138065 5.081374 4.565659 5.353428 2.178835 16 C 2.703570 3.502716 3.615278 4.707697 2.509432 17 H 3.601012 4.360297 4.423583 5.571585 3.496339 18 C 2.892848 3.306030 4.179776 5.168262 2.893592 19 H 3.785582 4.019112 5.148104 6.172616 3.967458 20 C 2.515593 2.735806 3.793884 4.553157 2.513623 21 H 3.232238 3.097779 4.543873 5.169175 3.439521 22 C 1.824705 2.355661 2.658695 3.240257 1.513295 23 H 2.374288 2.575895 2.917900 3.092064 2.200848 11 12 13 14 15 11 H 0.000000 12 H 1.801510 0.000000 13 C 2.176504 2.178833 0.000000 14 H 2.280564 2.910892 1.124567 0.000000 15 H 2.911016 2.292504 1.120987 1.801517 0.000000 16 C 3.258918 3.281656 1.513298 2.149244 2.176147 17 H 4.166290 4.201273 2.200847 2.510790 2.556945 18 C 3.862928 3.424552 2.513594 3.441701 2.938193 19 H 4.953312 4.405735 3.439489 4.321901 3.677134 20 C 3.441689 2.938357 2.893550 3.862985 3.424314 21 H 4.321921 3.677295 3.967402 4.953366 4.405445 22 C 2.149234 2.176147 2.509452 3.259075 3.281536 23 H 2.510857 2.556868 3.496358 4.166466 4.201135 16 17 18 19 20 16 C 0.000000 17 H 1.108844 0.000000 18 C 1.468114 2.193253 0.000000 19 H 2.226793 2.500769 1.096532 0.000000 20 C 2.388795 3.369087 1.349301 2.160438 0.000000 21 H 3.423021 4.324573 2.160435 2.568073 1.096532 22 C 2.631731 3.739813 2.388800 3.423022 1.468113 23 H 3.739812 4.847253 3.369088 4.324570 2.193250 21 22 23 21 H 0.000000 22 C 2.226789 0.000000 23 H 2.500760 1.108842 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): 1.2469365 0.9036692 0.6846697 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 473.1945629366 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000162 0.000000 0.000141 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) = -0.104349274261 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.001219914 0.000000092 -0.009307792 2 6 0.005712344 0.000148338 0.004466366 3 8 -0.002145677 -0.001849665 -0.002233932 4 6 0.038774824 0.011418517 0.038765715 5 1 -0.000823468 -0.002032774 0.000637337 6 6 0.038775061 -0.011418035 0.038771111 7 1 -0.000822577 0.002033009 0.000637204 8 6 0.005715934 -0.000147323 0.004467824 9 8 -0.002141836 0.001852651 -0.002236340 10 6 -0.001297490 0.000044884 -0.005147035 11 1 0.000504266 0.000030582 0.001217774 12 1 0.001255504 -0.000484494 -0.002344251 13 6 -0.001301059 -0.000047722 -0.005151759 14 1 0.000503996 -0.000030809 0.001216573 15 1 0.001254497 0.000483996 -0.002344738 16 6 -0.045453448 -0.014668733 -0.030803139 17 1 -0.001007865 -0.000820496 -0.000861443 18 6 0.001770751 -0.002080892 -0.002297997 19 1 0.002098134 0.000818546 0.003258516 20 6 0.001768744 0.002078984 -0.002299810 21 1 0.002097300 -0.000818291 0.003258234 22 6 -0.045450120 0.014669275 -0.030806879 23 1 -0.001007729 0.000820361 -0.000861540 ------------------------------------------------------------------- Cartesian Forces: Max 0.045453448 RMS 0.013778676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004391 at pt 28 Maximum DWI gradient std dev = 0.001494946 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38765 # 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 8 0 -2.007820 0.000187 0.263445 2 6 0 -1.347814 1.140313 -0.225531 3 8 0 -1.825100 2.215457 0.102764 4 6 0 -0.093279 0.759838 -0.964886 5 1 0 0.038763 1.268403 -1.938817 6 6 0 -0.093445 -0.759981 -0.964803 7 1 0 0.038580 -1.268698 -1.938653 8 6 0 -1.348099 -1.140129 -0.225477 9 8 0 -1.825680 -2.215133 0.102849 10 6 0 1.030135 -0.761226 1.439748 11 1 0 0.033712 -1.139934 1.797620 12 1 0 1.799076 -1.148259 2.156986 13 6 0 1.030439 0.761391 1.439616 14 1 0 0.034231 1.140565 1.797591 15 1 0 1.799671 1.148243 2.156640 16 6 0 1.272083 1.310674 0.046356 17 1 0 1.254909 2.420143 0.013417 18 6 0 2.389395 0.673677 -0.672586 19 1 0 3.076558 1.287070 -1.266750 20 6 0 2.389257 -0.674287 -0.672415 21 1 0 3.076308 -1.287968 -1.266413 22 6 0 1.271793 -1.310885 0.046641 23 1 0 1.254385 -2.420357 0.013952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405202 0.000000 3 O 2.228592 1.221275 0.000000 4 C 2.398193 1.505080 2.501581 0.000000 5 H 3.262948 2.207793 2.922148 1.106623 0.000000 6 C 2.398182 2.393968 3.604380 1.519818 2.254001 7 H 3.262983 3.264998 4.447474 2.254012 2.537101 8 C 1.405204 2.280442 3.405177 2.393986 3.264957 9 O 2.228589 3.405174 4.430590 3.604403 4.447422 10 C 3.345536 3.470396 4.335959 3.059078 4.064100 11 H 2.796680 3.346831 4.193610 3.355100 4.445342 12 H 4.404190 4.562550 5.354350 4.119214 5.070952 13 C 3.345718 2.927863 3.472116 2.654124 3.557287 14 H 2.797149 2.450117 2.735864 2.791504 3.738597 15 H 4.404453 3.947336 4.300735 3.671245 4.459596 16 C 3.538682 2.639471 3.227129 1.786126 2.337472 17 H 4.069902 2.910194 3.088096 2.351872 2.572301 18 C 4.545903 3.792669 4.554143 2.501306 2.735417 19 H 5.463374 4.547608 5.173367 3.227532 3.111305 20 C 4.545881 4.178298 5.168397 2.881881 3.301914 21 H 5.463347 5.152944 6.178384 3.785592 4.026640 22 C 3.538612 3.597887 4.693504 2.678526 3.480680 23 H 4.069799 4.416691 5.566137 3.589980 4.347182 6 7 8 9 10 6 C 0.000000 7 H 1.106620 0.000000 8 C 1.505082 2.207799 0.000000 9 O 2.501597 2.922145 1.221276 0.000000 10 C 2.654110 3.557288 2.927890 3.472294 0.000000 11 H 2.791328 3.738494 2.449964 2.735990 1.124434 12 H 3.671235 4.459609 3.947266 4.300763 1.120489 13 C 3.059235 4.064203 3.470699 4.336364 1.522617 14 H 3.355473 4.445682 3.347418 4.194297 2.176392 15 H 4.119298 5.070944 4.562848 5.354766 2.179952 16 C 2.678567 3.480654 3.598011 4.693681 2.508555 17 H 3.590009 4.347136 4.416816 5.566310 3.493716 18 C 2.881885 3.301829 4.178356 5.168498 2.892834 19 H 3.785566 4.026502 5.152973 6.178443 3.963394 20 C 2.501328 2.735391 3.792702 4.554221 2.513166 21 H 3.227549 3.111281 4.547612 5.173393 3.433306 22 C 1.786167 2.337517 2.639515 3.227253 1.516993 23 H 2.351905 2.572385 2.910195 3.088174 2.199067 11 12 13 14 15 11 H 0.000000 12 H 1.801590 0.000000 13 C 2.176388 2.179950 0.000000 14 H 2.280498 2.912482 1.124432 0.000000 15 H 2.912604 2.296502 1.120489 1.801596 0.000000 16 C 3.256681 3.283113 1.516996 2.151288 2.181291 17 H 4.165195 4.198154 2.199066 2.512101 2.551059 18 C 3.865274 3.416782 2.513136 3.444787 2.928738 19 H 4.953748 4.391441 3.433273 4.320579 3.656407 20 C 3.444777 2.928903 2.892790 3.865328 3.416545 21 H 4.320602 3.656570 3.963338 4.953799 4.391152 22 C 2.151277 2.181291 2.508577 3.256837 3.282995 23 H 2.512169 2.550983 3.493735 4.165369 4.198017 16 17 18 19 20 16 C 0.000000 17 H 1.110091 0.000000 18 C 1.473441 2.192671 0.000000 19 H 2.231801 2.498217 1.096118 0.000000 20 C 2.388468 3.366395 1.347964 2.161606 0.000000 21 H 3.425132 4.324991 2.161603 2.575037 1.096119 22 C 2.621559 3.731215 2.388474 3.425134 1.473440 23 H 3.731213 4.840500 3.366396 4.324988 2.192668 21 22 23 21 H 0.000000 22 C 2.231796 0.000000 23 H 2.498208 1.110089 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): 1.2509326 0.9067551 0.6858287 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 473.6148403236 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000177 0.000000 0.000149 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) = -0.113385662920 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 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=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.001148793 0.000000142 -0.010041963 2 6 0.006388838 0.000134648 0.005209866 3 8 -0.002250773 -0.001974054 -0.002566235 4 6 0.038579195 0.010760735 0.039437758 5 1 -0.000577389 -0.002042593 0.000861878 6 6 0.038580353 -0.010760544 0.039443783 7 1 -0.000576510 0.002042782 0.000861789 8 6 0.006392384 -0.000133679 0.005211322 9 8 -0.002246669 0.001977118 -0.002568697 10 6 -0.001533970 0.000068545 -0.005992711 11 1 0.000556170 -0.000010737 0.001241158 12 1 0.001323722 -0.000485696 -0.002540806 13 6 -0.001537551 -0.000071552 -0.005997361 14 1 0.000555914 0.000010490 0.001239920 15 1 0.001322682 0.000485119 -0.002541272 16 6 -0.045183445 -0.014839434 -0.031230277 17 1 -0.001123095 -0.000858559 -0.000942714 18 6 0.001198716 -0.001684985 -0.001845223 19 1 0.002045321 0.000834833 0.003392274 20 6 0.001196799 0.001683247 -0.001846909 21 1 0.002044532 -0.000834543 0.003392020 22 6 -0.045181050 0.014840265 -0.031234763 23 1 -0.001122968 0.000858454 -0.000942838 ------------------------------------------------------------------- Cartesian Forces: Max 0.045183445 RMS 0.013844191 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= -0.0026672524 Current lowest Hessian eigenvalue = 0.0002834001 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005537 at pt 28 Maximum DWI gradient std dev = 0.001350482 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65296 # 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 8 0 -2.007535 0.000188 0.260765 2 6 0 -1.345513 1.140360 -0.223614 3 8 0 -1.825693 2.214934 0.102060 4 6 0 -0.080131 0.763409 -0.951264 5 1 0 0.036857 1.260161 -1.935147 6 6 0 -0.080297 -0.763552 -0.951179 7 1 0 0.036677 -1.260457 -1.934983 8 6 0 -1.345797 -1.140175 -0.223561 9 8 0 -1.826272 -2.214609 0.102144 10 6 0 1.029574 -0.761197 1.437547 11 1 0 0.036056 -1.140075 1.802737 12 1 0 1.804669 -1.150250 2.146276 13 6 0 1.029876 0.761360 1.437413 14 1 0 0.036575 1.140705 1.802703 15 1 0 1.805260 1.150232 2.145928 16 6 0 1.256671 1.305583 0.035617 17 1 0 1.250112 2.416651 0.009408 18 6 0 2.389711 0.673134 -0.673137 19 1 0 3.084946 1.290619 -1.252728 20 6 0 2.389572 -0.673746 -0.672967 21 1 0 3.084692 -1.291515 -1.252392 22 6 0 1.256381 -1.305793 0.035901 23 1 0 1.249588 -2.416864 0.009943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404596 0.000000 3 O 2.227859 1.221206 0.000000 4 C 2.401335 1.507567 2.502679 0.000000 5 H 3.254090 2.203325 2.920769 1.108365 0.000000 6 C 2.401324 2.398959 3.609307 1.526961 2.253294 7 H 3.254126 3.256248 4.438052 2.253304 2.520618 8 C 1.404598 2.280536 3.404862 2.398978 3.256206 9 O 2.227855 3.404859 4.429543 3.609331 4.437999 10 C 3.344929 3.466470 4.335139 3.043400 4.055420 11 H 2.802524 3.348913 4.196963 3.349817 4.442174 12 H 4.405856 4.559268 5.355634 4.099917 5.058978 13 C 3.345109 2.923205 3.471358 2.633990 3.550923 14 H 2.802988 2.452780 2.741204 2.782141 3.739758 15 H 4.406115 3.942359 4.300559 3.646496 4.449101 16 C 3.522753 2.620279 3.214390 1.747835 2.318171 17 H 4.063833 2.901807 3.083805 2.329302 2.567245 18 C 4.545416 3.791078 4.554965 2.487091 2.733714 19 H 5.467105 4.550892 5.177276 3.222816 3.123695 20 C 4.545393 4.176573 5.168520 2.870940 3.296720 21 H 5.467076 5.157434 6.183980 3.785433 4.033176 22 C 3.522683 3.580624 4.679645 2.653744 3.457801 23 H 4.063730 4.409415 5.560521 3.578577 4.332968 6 7 8 9 10 6 C 0.000000 7 H 1.108362 0.000000 8 C 1.507570 2.203331 0.000000 9 O 2.502696 2.920766 1.221207 0.000000 10 C 2.633976 3.550924 2.923233 3.471536 0.000000 11 H 2.781971 3.739658 2.452631 2.741332 1.124273 12 H 3.646486 4.449114 3.942292 4.300589 1.120015 13 C 3.043553 4.055520 3.466770 4.335541 1.522557 14 H 3.350182 4.442508 3.349494 4.197646 2.176377 15 H 4.099996 5.058966 4.559561 5.356046 2.181067 16 C 2.653784 3.457775 3.580746 4.679820 2.507699 17 H 3.578603 4.332920 4.409538 5.560693 3.490978 18 C 2.870943 3.296634 4.176629 5.168620 2.891758 19 H 3.785407 4.033039 5.157463 6.184041 3.958797 20 C 2.487111 2.733685 3.791109 4.555041 2.512272 21 H 3.222830 3.123667 4.550894 5.177301 3.426444 22 C 1.747873 2.318214 2.620321 3.214512 1.520736 23 H 2.329333 2.567327 2.901807 3.083881 2.197201 11 12 13 14 15 11 H 0.000000 12 H 1.801698 0.000000 13 C 2.176373 2.181065 0.000000 14 H 2.280781 2.914220 1.124272 0.000000 15 H 2.914339 2.300483 1.120015 1.801705 0.000000 16 C 3.254820 3.284250 1.520739 2.153697 2.185977 17 H 4.164163 4.194821 2.197200 2.513288 2.544940 18 C 3.867476 3.408239 2.512242 3.447558 2.918276 19 H 4.953773 4.376092 3.426410 4.318645 3.634304 20 C 3.447551 2.918441 2.891713 3.867528 3.408003 21 H 4.318672 3.634468 3.958740 4.953819 4.375804 22 C 2.153686 2.185978 2.507721 3.254976 3.284135 23 H 2.513356 2.544866 3.490996 4.164335 4.194684 16 17 18 19 20 16 C 0.000000 17 H 1.111396 0.000000 18 C 1.478548 2.191895 0.000000 19 H 2.236659 2.495506 1.095703 0.000000 20 C 2.388158 3.363711 1.346880 2.162960 0.000000 21 H 3.427178 4.325312 2.162957 2.582134 1.095703 22 C 2.611376 3.722543 2.388163 3.427181 1.478546 23 H 3.722542 4.833515 3.363713 4.325310 2.191892 21 22 23 21 H 0.000000 22 C 2.236655 0.000000 23 H 2.495497 1.111395 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): 1.2550973 0.9099294 0.6870016 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 474.0564592986 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.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) = -0.122361601369 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 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=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.58D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.001064113 0.000000183 -0.010662269 2 6 0.006942080 0.000126865 0.005883311 3 8 -0.002326871 -0.002061387 -0.002870379 4 6 0.037170697 0.009860066 0.039071074 5 1 -0.000367363 -0.002024793 0.001032482 6 6 0.037173010 -0.009860237 0.039077782 7 1 -0.000366499 0.002024928 0.001032447 8 6 0.006945616 -0.000125943 0.005884810 9 8 -0.002322538 0.002064510 -0.002872889 10 6 -0.001703936 0.000087483 -0.006726268 11 1 0.000604154 -0.000053333 0.001241480 12 1 0.001371741 -0.000473252 -0.002693994 13 6 -0.001707503 -0.000090649 -0.006730771 14 1 0.000603902 0.000053059 0.001240207 15 1 0.001370667 0.000472604 -0.002694412 16 6 -0.043652719 -0.014470127 -0.030700484 17 1 -0.001207510 -0.000862473 -0.001005817 18 6 0.000671218 -0.001344229 -0.001381839 19 1 0.001964090 0.000838233 0.003485418 20 6 0.000669361 0.001342664 -0.001383409 21 1 0.001963344 -0.000837916 0.003485197 22 6 -0.043651644 0.014471337 -0.030705711 23 1 -0.001207408 0.000862406 -0.001005967 ------------------------------------------------------------------- Cartesian Forces: Max 0.043652719 RMS 0.013524418 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 = 0.000006935 at pt 19 Maximum DWI gradient std dev = 0.001362623 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91827 # 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 8 0 -2.007268 0.000188 0.257836 2 6 0 -1.342956 1.140408 -0.221400 3 8 0 -1.826326 2.214374 0.101253 4 6 0 -0.067236 0.766741 -0.937477 5 1 0 0.035679 1.251746 -1.930726 6 6 0 -0.067401 -0.766884 -0.937390 7 1 0 0.035503 -1.252041 -1.930562 8 6 0 -1.343239 -1.140223 -0.221345 9 8 0 -1.826903 -2.214049 0.101337 10 6 0 1.028946 -0.761161 1.435025 11 1 0 0.038678 -1.140407 1.807996 12 1 0 1.810639 -1.152231 2.134634 13 6 0 1.029247 0.761323 1.434890 14 1 0 0.039196 1.141035 1.807957 15 1 0 1.811225 1.152210 2.134284 16 6 0 1.241484 1.300541 0.024853 17 1 0 1.244854 2.413094 0.005027 18 6 0 2.389859 0.672688 -0.673539 19 1 0 3.093257 1.294290 -1.237888 20 6 0 2.389720 -0.673300 -0.673369 21 1 0 3.093001 -1.295185 -1.237553 22 6 0 1.241194 -1.300750 0.025135 23 1 0 1.244331 -2.413308 0.005562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403951 0.000000 3 O 2.227079 1.221128 0.000000 4 C 2.404184 1.509920 2.503797 0.000000 5 H 3.244971 2.198824 2.919358 1.110119 0.000000 6 C 2.404173 2.403632 3.613931 1.533624 2.252156 7 H 3.245008 3.247337 4.428399 2.252166 2.503787 8 C 1.403953 2.280631 3.404521 2.403651 3.247294 9 O 2.227075 3.404518 4.428423 3.613955 4.428343 10 C 3.344251 3.462026 4.334205 3.027353 4.045572 11 H 2.808887 3.351041 4.200686 3.344556 4.438519 12 H 4.407590 4.555464 5.356882 4.080041 5.045467 13 C 3.344429 2.917936 3.470482 2.613510 3.543312 14 H 2.809345 2.455327 2.746828 2.772875 3.740323 15 H 4.407845 3.936781 4.300370 3.621177 4.436978 16 C 3.507076 2.601079 3.201934 1.709904 2.297963 17 H 4.057379 2.892708 3.079106 2.306594 2.560854 18 C 4.544716 3.789077 4.555581 2.473020 2.730932 19 H 5.470580 4.553781 5.180941 3.218272 3.135382 20 C 4.544692 4.174528 5.168534 2.860088 3.290632 21 H 5.470550 5.161628 6.189441 3.785324 4.039129 22 C 3.507006 3.563407 4.666002 2.629283 3.434224 23 H 4.057277 4.401644 5.554596 3.566825 4.317716 6 7 8 9 10 6 C 0.000000 7 H 1.110116 0.000000 8 C 1.509923 2.198830 0.000000 9 O 2.503815 2.919354 1.221129 0.000000 10 C 2.613496 3.543313 2.917964 3.470660 0.000000 11 H 2.772709 3.740226 2.455182 2.746960 1.124085 12 H 3.621168 4.436991 3.936716 4.300404 1.119568 13 C 3.027501 4.045668 3.462324 4.334605 1.522484 14 H 3.344914 4.438846 3.351616 4.201365 2.176473 15 H 4.080115 5.045452 4.555753 5.357289 2.182181 16 C 2.629322 3.434197 3.563528 4.666175 2.506864 17 H 3.566851 4.317668 4.401765 5.554766 3.488181 18 C 2.860089 3.290545 4.174584 5.168633 2.890337 19 H 3.785300 4.038992 5.161658 6.189503 3.953571 20 C 2.473036 2.730900 3.789106 4.555654 2.510926 21 H 3.218282 3.135349 4.553780 5.180965 3.418797 22 C 1.709938 2.298002 2.601118 3.202053 1.524465 23 H 2.306623 2.560934 2.892706 3.079181 2.195301 11 12 13 14 15 11 H 0.000000 12 H 1.801854 0.000000 13 C 2.176468 2.182179 0.000000 14 H 2.281442 2.916128 1.124083 0.000000 15 H 2.916244 2.304441 1.119568 1.801860 0.000000 16 C 3.253392 3.284996 1.524468 2.156478 2.190047 17 H 4.163283 4.191287 2.195300 2.514419 2.538570 18 C 3.869545 3.398773 2.510895 3.450042 2.906652 19 H 4.953344 4.359413 3.418762 4.316011 3.610449 20 C 3.450037 2.906818 2.890291 3.869594 3.398538 21 H 4.316042 3.610614 3.953512 4.953385 4.359126 22 C 2.156467 2.190048 2.506886 3.253547 3.284884 23 H 2.514487 2.538498 3.488198 4.163453 4.191151 16 17 18 19 20 16 C 0.000000 17 H 1.112736 0.000000 18 C 1.483481 2.191005 0.000000 19 H 2.241344 2.492621 1.095284 0.000000 20 C 2.387888 3.361067 1.345989 2.164499 0.000000 21 H 3.429224 4.325620 2.164497 2.589475 1.095285 22 C 2.601291 3.713901 2.387894 3.429227 1.483480 23 H 3.713900 4.826403 3.361069 4.325619 2.191002 21 22 23 21 H 0.000000 22 C 2.241339 0.000000 23 H 2.492612 1.112734 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): 1.2594397 0.9131913 0.6881816 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 474.5196101628 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000209 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) = -0.131003431620 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000941384 0.000000221 -0.011130606 2 6 0.007317926 0.000130552 0.006465269 3 8 -0.002377612 -0.002097749 -0.003131378 4 6 0.034263780 0.008622158 0.037392537 5 1 -0.000202541 -0.001971313 0.001136225 6 6 0.034267313 -0.008622684 0.037399798 7 1 -0.000201695 0.001971385 0.001136252 8 6 0.007321469 -0.000129681 0.006466844 9 8 -0.002373091 0.002100905 -0.003133924 10 6 -0.001778967 0.000097745 -0.007300755 11 1 0.000646962 -0.000096011 0.001215265 12 1 0.001395671 -0.000443043 -0.002788453 13 6 -0.001782490 -0.000101045 -0.007305031 14 1 0.000646702 0.000095703 0.001213967 15 1 0.001394563 0.000442338 -0.002788793 16 6 -0.040549839 -0.013429587 -0.029001441 17 1 -0.001252803 -0.000822520 -0.001045449 18 6 0.000209918 -0.001042736 -0.000900181 19 1 0.001854518 0.000823599 0.003527261 20 6 0.000208089 0.001041345 -0.000901634 21 1 0.001853812 -0.000823267 0.003527070 22 6 -0.040550324 0.013431189 -0.029007223 23 1 -0.001252744 0.000822495 -0.001045618 ------------------------------------------------------------------- Cartesian Forces: Max 0.040550324 RMS 0.012724425 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 = 0.000008424 at pt 19 Maximum DWI gradient std dev = 0.001559470 at pt 17 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18358 # 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 8 0 -2.007025 0.000188 0.254559 2 6 0 -1.340088 1.140465 -0.218798 3 8 0 -1.827023 2.213769 0.100312 4 6 0 -0.054722 0.769795 -0.923494 5 1 0 0.035041 1.242986 -1.925632 6 6 0 -0.054885 -0.769938 -0.923404 7 1 0 0.034869 -1.243280 -1.925468 8 6 0 -1.340370 -1.140279 -0.218743 9 8 0 -1.827599 -2.213442 0.100395 10 6 0 1.028262 -0.761120 1.432110 11 1 0 0.041689 -1.140964 1.813500 12 1 0 1.817159 -1.154187 2.121786 13 6 0 1.028562 0.761281 1.431974 14 1 0 0.042206 1.141591 1.813455 15 1 0 1.817740 1.154163 2.121435 16 6 0 1.226585 1.295630 0.014108 17 1 0 1.239066 2.409549 0.000171 18 6 0 2.389856 0.672318 -0.673778 19 1 0 3.101706 1.298157 -1.221796 20 6 0 2.389716 -0.672931 -0.673609 21 1 0 3.101446 -1.299051 -1.221462 22 6 0 1.226295 -1.295839 0.014387 23 1 0 1.238543 -2.409763 0.000704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403247 0.000000 3 O 2.226237 1.221032 0.000000 4 C 2.406572 1.512005 2.504853 0.000000 5 H 3.235400 2.194259 2.917902 1.111867 0.000000 6 C 2.406561 2.407873 3.618145 1.539733 2.250425 7 H 3.235438 3.238128 4.418327 2.250433 2.486266 8 C 1.403249 2.280744 3.404154 2.407892 3.238082 9 O 2.226234 3.404151 4.427211 3.618168 4.418270 10 C 3.343529 3.456965 4.333163 3.010885 4.034521 11 H 2.815982 3.353276 4.204917 3.339376 4.434452 12 H 4.409479 4.551041 5.358129 4.059481 5.030306 13 C 3.343704 2.911929 3.469497 2.592644 3.534493 14 H 2.816435 2.457802 2.752897 2.763787 3.740468 15 H 4.409729 3.930491 4.300232 3.595198 4.423195 16 C 3.491736 2.581886 3.189817 1.672528 2.277090 17 H 4.050536 2.882805 3.073965 2.283821 2.553285 18 C 4.543801 3.786641 4.556023 2.459232 2.727260 19 H 5.473891 4.556359 5.184466 3.214217 3.146881 20 C 4.543777 4.172133 5.168449 2.849417 3.283716 21 H 5.473859 5.165637 6.194901 3.785539 4.044829 22 C 3.491665 3.546304 4.652685 2.605277 3.410043 23 H 4.050434 4.393363 5.548393 3.554753 4.301367 6 7 8 9 10 6 C 0.000000 7 H 1.111864 0.000000 8 C 1.512008 2.194265 0.000000 9 O 2.504872 2.917897 1.221032 0.000000 10 C 2.592630 3.534492 2.911957 3.469675 0.000000 11 H 2.763626 3.740374 2.457662 2.753031 1.123862 12 H 3.595189 4.423208 3.930428 4.300268 1.119158 13 C 3.011029 4.034614 3.457258 4.333559 1.522402 14 H 3.339725 4.434773 3.353845 4.205590 2.176704 15 H 4.059549 5.030287 4.551325 5.358532 2.183290 16 C 2.605315 3.410016 3.546425 4.652856 2.506049 17 H 3.554777 4.301318 4.393483 5.548561 3.485403 18 C 2.849416 3.283627 4.172187 5.168547 2.888503 19 H 3.785515 4.044694 5.165668 6.194963 3.947532 20 C 2.459244 2.727224 3.786668 4.556095 2.509061 21 H 3.214223 3.146845 4.556356 5.184487 3.410118 22 C 1.672557 2.277125 2.581921 3.189932 1.528096 23 H 2.283847 2.553361 2.882800 3.074038 2.193436 11 12 13 14 15 11 H 0.000000 12 H 1.802085 0.000000 13 C 2.176698 2.183288 0.000000 14 H 2.282555 2.918240 1.123860 0.000000 15 H 2.918353 2.308351 1.119158 1.802090 0.000000 16 C 3.252503 3.285223 1.528098 2.159660 2.193241 17 H 4.162693 4.187561 2.193435 2.515590 2.531920 18 C 3.871489 3.388110 2.509029 3.452246 2.893564 19 H 4.952377 4.340921 3.410082 4.312517 3.584202 20 C 3.452245 2.893729 2.888457 3.871534 3.387876 21 H 4.312551 3.584367 3.947472 4.952414 4.340636 22 C 2.159649 2.193244 2.506071 3.252657 3.285113 23 H 2.515659 2.531849 3.485419 4.162860 4.187426 16 17 18 19 20 16 C 0.000000 17 H 1.114077 0.000000 18 C 1.488255 2.190090 0.000000 19 H 2.245783 2.489543 1.094865 0.000000 20 C 2.387688 3.358520 1.345249 2.166247 0.000000 21 H 3.431341 4.326033 2.166244 2.597208 1.094865 22 C 2.591469 3.705437 2.387695 3.431345 1.488254 23 H 3.705436 4.819312 3.358522 4.326032 2.190087 21 22 23 21 H 0.000000 22 C 2.245780 0.000000 23 H 2.489534 1.114075 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): 1.2639875 0.9165452 0.6893587 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 475.0056154075 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000231 0.000000 0.000175 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) = -0.138978651542 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000738274 0.000000257 -0.011384051 2 6 0.007439764 0.000151833 0.006922019 3 8 -0.002407227 -0.002060401 -0.003326801 4 6 0.029604592 0.006969023 0.034120746 5 1 -0.000092904 -0.001868791 0.001158335 6 6 0.029609126 -0.006969772 0.034128184 7 1 -0.000092088 0.001868792 0.001158423 8 6 0.007443300 -0.000150988 0.006923700 9 8 -0.002402573 0.002063546 -0.003329364 10 6 -0.001717276 0.000092525 -0.007652720 11 1 0.000682466 -0.000137269 0.001156215 12 1 0.001388328 -0.000388601 -0.002800751 13 6 -0.001720726 -0.000095923 -0.007656682 14 1 0.000682185 0.000136916 0.001154909 15 1 0.001387189 0.000387860 -0.002800981 16 6 -0.035582229 -0.011593950 -0.025939050 17 1 -0.001246813 -0.000728000 -0.001054031 18 6 -0.000154009 -0.000767177 -0.000388174 19 1 0.001714082 0.000781784 0.003499443 20 6 -0.000155845 0.000765954 -0.000389510 21 1 0.001713416 -0.000781454 0.003499280 22 6 -0.035584218 0.011595823 -0.025944929 23 1 -0.001246814 0.000728015 -0.001054208 ------------------------------------------------------------------- Cartesian Forces: Max 0.035584218 RMS 0.011357961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009796 at pt 19 Maximum DWI gradient std dev = 0.001992491 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 3.44888 # 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 8 0 -2.006839 0.000188 0.250756 2 6 0 -1.336813 1.140544 -0.215641 3 8 0 -1.827832 2.213104 0.099181 4 6 0 -0.042820 0.772477 -0.909273 5 1 0 0.034715 1.233636 -1.919912 6 6 0 -0.042981 -0.772621 -0.909180 7 1 0 0.034546 -1.233931 -1.919747 8 6 0 -1.337093 -1.140358 -0.215585 9 8 0 -1.828407 -2.212776 0.099263 10 6 0 1.027545 -0.761081 1.428665 11 1 0 0.045296 -1.141821 1.819410 12 1 0 1.824535 -1.156070 2.107273 13 6 0 1.027844 0.761240 1.428527 14 1 0 0.045811 1.142446 1.819358 15 1 0 1.825109 1.156042 2.106921 16 6 0 1.212116 1.290991 0.003439 17 1 0 1.232623 2.406142 -0.005350 18 6 0 2.389715 0.672011 -0.673811 19 1 0 3.110634 1.302317 -1.203728 20 6 0 2.389574 -0.672624 -0.673642 21 1 0 3.110371 -1.303209 -1.203394 22 6 0 1.211825 -1.291199 0.003716 23 1 0 1.232100 -2.406356 -0.004817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.402453 0.000000 3 O 2.225312 1.220900 0.000000 4 C 2.408209 1.513611 2.505724 0.000000 5 H 3.225079 2.189587 2.916363 1.113584 0.000000 6 C 2.408200 2.411472 3.621745 1.545098 2.247817 7 H 3.225118 3.228426 4.407558 2.247825 2.467566 8 C 1.402455 2.280902 3.403764 2.411490 3.228379 9 O 2.225308 3.403760 4.425879 3.621768 4.407499 10 C 3.342826 3.451103 4.332030 2.993900 4.022135 11 H 2.824202 3.355719 4.209907 3.334369 4.430061 12 H 4.411691 4.545821 5.359436 4.038052 5.013219 13 C 3.342999 2.904955 3.468422 2.571333 3.524415 14 H 2.824649 2.460259 2.759684 2.755025 3.740398 15 H 4.411936 3.923301 4.300277 3.568432 4.407597 16 C 3.476926 2.562747 3.178167 1.636082 2.255846 17 H 4.043306 2.871927 3.068318 2.261126 2.544661 18 C 4.542671 3.783709 4.556335 2.445969 2.722906 19 H 5.477189 4.558758 5.188021 3.211185 3.158943 20 C 4.542647 4.169329 5.168288 2.839081 3.276031 21 H 5.477156 5.169626 6.200565 3.786502 4.050758 22 C 3.476853 3.529454 4.639910 2.581945 3.385369 23 H 4.043204 4.384548 5.541967 3.542378 4.283790 6 7 8 9 10 6 C 0.000000 7 H 1.113581 0.000000 8 C 1.513615 2.189593 0.000000 9 O 2.505744 2.916357 1.220901 0.000000 10 C 2.571318 3.524414 2.904983 3.468601 0.000000 11 H 2.754869 3.740307 2.460124 2.759821 1.123593 12 H 3.568422 4.407608 3.923240 4.300316 1.118802 13 C 2.994038 4.022223 3.451392 4.332422 1.522321 14 H 3.334709 4.430373 3.356280 4.210574 2.177122 15 H 4.038114 5.013196 4.546098 5.359832 2.184376 16 C 2.581982 3.385342 3.529574 4.640080 2.505260 17 H 3.542401 4.283740 4.384667 5.542134 3.482779 18 C 2.839079 3.275941 4.169383 5.168384 2.886115 19 H 3.786478 4.050624 5.169658 6.200629 3.940350 20 C 2.445976 2.722866 3.783734 4.556404 2.506520 21 H 3.211186 3.158901 4.558752 5.188040 3.399970 22 C 1.636104 2.255875 2.562777 3.178277 1.531490 23 H 2.261148 2.544734 2.871920 3.068389 2.191721 11 12 13 14 15 11 H 0.000000 12 H 1.802432 0.000000 13 C 2.177116 2.184374 0.000000 14 H 2.284268 2.920605 1.123591 0.000000 15 H 2.920714 2.312112 1.118803 1.802437 0.000000 16 C 3.252352 3.284704 1.531491 2.163307 2.195133 17 H 4.162636 4.183646 2.191721 2.516945 2.524971 18 C 3.873299 3.375757 2.506487 3.454141 2.878461 19 H 4.950705 4.319774 3.399933 4.307871 3.554485 20 C 3.454142 2.878625 2.886068 3.873340 3.375525 21 H 4.307909 3.554651 3.940289 4.950737 4.319490 22 C 2.163296 2.195137 2.505282 3.252503 3.284597 23 H 2.517014 2.524900 3.482794 4.162799 4.183512 16 17 18 19 20 16 C 0.000000 17 H 1.115375 0.000000 18 C 1.492831 2.189272 0.000000 19 H 2.249834 2.486255 1.094450 0.000000 20 C 2.387599 3.356181 1.344635 2.168250 0.000000 21 H 3.433612 4.326723 2.168248 2.605526 1.094451 22 C 2.582189 3.697411 2.387606 3.433617 1.492831 23 H 3.697409 4.812498 3.356183 4.326723 2.189269 21 22 23 21 H 0.000000 22 C 2.249831 0.000000 23 H 2.486247 1.115374 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): 1.2687934 0.9199978 0.6905129 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 475.5165838507 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000263 0.000000 0.000188 Rot= 1.000000 0.000000 0.000018 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) = -0.145909990131 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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000383541 0.000000305 -0.011315141 2 6 0.007191240 0.000196811 0.007193420 3 8 -0.002421339 -0.001911155 -0.003419312 4 6 0.023072631 0.004882787 0.029014093 5 1 -0.000051073 -0.001696936 0.001082971 6 6 0.023077535 -0.004883461 0.029020989 7 1 -0.000050309 0.001696865 0.001083108 8 6 0.007194704 -0.000195956 0.007195205 9 8 -0.002416626 0.001914235 -0.003421850 10 6 -0.001454559 0.000060972 -0.007687981 11 1 0.000706863 -0.000174376 0.001053691 12 1 0.001336714 -0.000300680 -0.002694352 13 6 -0.001457913 -0.000064421 -0.007691550 14 1 0.000706542 0.000173967 0.001052410 15 1 0.001335558 0.000299942 -0.002694444 16 6 -0.028568063 -0.008886886 -0.021403900 17 1 -0.001171159 -0.000569611 -0.001020136 18 6 -0.000371114 -0.000505766 0.000170510 19 1 0.001536362 0.000697181 0.003371241 20 6 -0.000372965 0.000504696 0.000169312 21 1 0.001535741 -0.000696875 0.003371096 22 6 -0.028571079 0.008888713 -0.021409078 23 1 -0.001171233 0.000569649 -0.001020302 ------------------------------------------------------------------- Cartesian Forces: Max 0.029020989 RMS 0.009377841 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 = 0.000010731 at pt 19 Maximum DWI gradient std dev = 0.002861978 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 3.71412 # 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 8 0 -2.006815 0.000188 0.246101 2 6 0 -1.332978 1.140676 -0.211592 3 8 0 -1.828859 2.212368 0.097753 4 6 0 -0.031992 0.774592 -0.894793 5 1 0 0.034305 1.223351 -1.913603 6 6 0 -0.032150 -0.774736 -0.894696 7 1 0 0.034141 -1.223646 -1.913437 8 6 0 -1.333256 -1.140490 -0.211535 9 8 0 -1.829431 -2.212039 0.097834 10 6 0 1.026873 -0.761057 1.424425 11 1 0 0.049901 -1.143136 1.825981 12 1 0 1.833321 -1.157721 2.090334 13 6 0 1.027169 0.761215 1.424285 14 1 0 0.050414 1.143758 1.825920 15 1 0 1.833888 1.157688 2.089982 16 6 0 1.198402 1.286908 -0.007046 17 1 0 1.225338 2.403137 -0.011875 18 6 0 2.389468 0.671764 -0.673510 19 1 0 3.120655 1.306869 -1.182409 20 6 0 2.389327 -0.672377 -0.673341 21 1 0 3.120387 -1.307760 -1.182077 22 6 0 1.198109 -1.287116 -0.006772 23 1 0 1.224814 -2.403351 -0.011344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.401518 0.000000 3 O 2.224279 1.220703 0.000000 4 C 2.408582 1.514380 2.506208 0.000000 5 H 3.213506 2.184752 2.914633 1.115237 0.000000 6 C 2.408573 2.414040 3.624349 1.549328 2.243867 7 H 3.213546 3.217968 4.395663 2.243873 2.446997 8 C 1.401520 2.281166 3.403372 2.414056 3.217919 9 O 2.224275 3.403368 4.424408 3.624371 4.395600 10 C 3.342335 3.444131 4.330880 2.976271 4.008179 11 H 2.834306 3.358550 4.216150 3.329714 4.425493 12 H 4.414589 4.539487 5.360918 4.015496 4.993744 13 C 3.342505 2.896616 3.467338 2.549534 3.512954 14 H 2.834744 2.462771 2.767699 2.746881 3.740405 15 H 4.414827 3.914916 4.300818 3.540784 4.389932 16 C 3.463113 2.543838 3.167297 1.601384 2.234753 17 H 4.035782 2.859839 3.062112 2.238880 2.535158 18 C 4.541366 3.780192 4.556599 2.433724 2.718249 19 H 5.480785 4.561244 5.191958 3.210175 3.172881 20 C 4.541341 4.166045 5.168117 2.829407 3.267746 21 H 5.480750 5.173891 6.206795 3.788960 4.057778 22 C 3.463038 3.513193 4.628158 2.559759 3.360489 23 H 4.035679 4.375218 5.535493 3.529782 4.264841 6 7 8 9 10 6 C 0.000000 7 H 1.115235 0.000000 8 C 1.514385 2.184757 0.000000 9 O 2.506227 2.914624 1.220704 0.000000 10 C 2.549517 3.512952 2.896643 3.467516 0.000000 11 H 2.746731 3.740318 2.462641 2.767840 1.123256 12 H 3.540772 4.389941 3.914858 4.300861 1.118542 13 C 2.976403 4.008263 3.444415 4.331268 1.522272 14 H 3.330043 4.425795 3.359101 4.216809 2.177841 15 H 4.015552 4.993716 4.539758 5.361308 2.185365 16 C 2.559796 3.360463 3.513313 4.628327 2.504535 17 H 3.529805 4.264792 4.375336 5.535658 3.480586 18 C 2.829403 3.267655 4.166097 5.168211 2.882876 19 H 3.788936 4.057644 5.173923 6.206858 3.931390 20 C 2.433726 2.718204 3.780214 4.556664 2.502952 21 H 3.210171 3.172834 4.561235 5.191974 3.387556 22 C 1.601399 2.234776 2.543862 3.167401 1.534400 23 H 2.238896 2.535225 2.859828 3.062178 2.190375 11 12 13 14 15 11 H 0.000000 12 H 1.802965 0.000000 13 C 2.177835 2.185364 0.000000 14 H 2.286894 2.923265 1.123254 0.000000 15 H 2.923370 2.315409 1.118542 1.802970 0.000000 16 C 3.253330 3.283038 1.534400 2.167518 2.195009 17 H 4.163583 4.179550 2.190374 2.518725 2.517793 18 C 3.874905 3.360825 2.502919 3.455590 2.860363 19 H 4.947976 4.294448 3.387518 4.301515 3.519456 20 C 3.455595 2.860525 2.882828 3.874941 3.360596 21 H 4.301557 3.519620 3.931328 4.948002 4.294168 22 C 2.167509 2.195015 2.504557 3.253477 3.282934 23 H 2.518794 2.517722 3.480599 4.163740 4.179418 16 17 18 19 20 16 C 0.000000 17 H 1.116565 0.000000 18 C 1.497069 2.188747 0.000000 19 H 2.253205 2.482776 1.094062 0.000000 20 C 2.387687 3.354280 1.344141 2.170578 0.000000 21 H 3.436135 4.327972 2.170575 2.614629 1.094062 22 C 2.574024 3.690357 2.387694 3.436141 1.497069 23 H 3.690356 4.806488 3.354283 4.327972 2.188744 21 22 23 21 H 0.000000 22 C 2.253202 0.000000 23 H 2.482767 1.116564 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): 1.2739397 0.9235391 0.6915919 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 476.0529497541 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000314 0.000000 0.000209 Rot= 1.000000 0.000000 0.000019 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) = -0.151417386208 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000244528 0.000000390 -0.010728430 2 6 0.006383260 0.000268853 0.007159806 3 8 -0.002428108 -0.001584711 -0.003339928 4 6 0.014907059 0.002499983 0.021983406 5 1 -0.000092307 -0.001425262 0.000897310 6 6 0.014911317 -0.002500143 0.021988780 7 1 -0.000091641 0.001425139 0.000897456 8 6 0.006386496 -0.000267899 0.007161638 9 8 -0.002423451 0.001587630 -0.003342357 10 6 -0.000889402 -0.000011995 -0.007253583 11 1 0.000712829 -0.000201046 0.000889817 12 1 0.001216958 -0.000168190 -0.002411254 13 6 -0.000892667 0.000008568 -0.007256693 14 1 0.000712446 0.000200568 0.000888616 15 1 0.001215812 0.000167524 -0.002411192 16 6 -0.019641936 -0.005376055 -0.015516862 17 1 -0.000998237 -0.000346533 -0.000926003 18 6 -0.000355993 -0.000248018 0.000793607 19 1 0.001306946 0.000543089 0.003089915 20 6 -0.000357826 0.000247060 0.000792581 21 1 0.001306392 -0.000542837 0.003089773 22 6 -0.019645038 0.005377324 -0.015520274 23 1 -0.000998382 0.000346559 -0.000926128 ------------------------------------------------------------------- Cartesian Forces: Max 0.021988780 RMS 0.006844144 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 = 0.000010612 at pt 19 Maximum DWI gradient std dev = 0.004662600 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 3.97919 # 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 8 0 -2.007323 0.000188 0.239963 2 6 0 -1.328409 1.140930 -0.205953 3 8 0 -1.830363 2.211597 0.095817 4 6 0 -0.023290 0.775757 -0.880240 5 1 0 0.032828 1.211777 -1.906839 6 6 0 -0.023445 -0.775901 -0.880139 7 1 0 0.032670 -1.212074 -1.906672 8 6 0 -1.328684 -1.140742 -0.205895 9 8 0 -1.830933 -2.211266 0.095897 10 6 0 1.026546 -0.761100 1.418892 11 1 0 0.056378 -1.145235 1.833537 12 1 0 1.844560 -1.158625 2.069883 13 6 0 1.026840 0.761255 1.418750 14 1 0 0.056887 1.145852 1.833466 15 1 0 1.845116 1.158586 2.069531 16 6 0 1.186310 1.284056 -0.017094 17 1 0 1.217108 2.401165 -0.020012 18 6 0 2.389251 0.671595 -0.672505 19 1 0 3.132990 1.311756 -1.155577 20 6 0 2.389107 -0.672209 -0.672337 21 1 0 3.132717 -1.312644 -1.155245 22 6 0 1.186014 -1.284262 -0.016821 23 1 0 1.216582 -2.401379 -0.019481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.400377 0.000000 3 O 2.223156 1.220390 0.000000 4 C 2.406813 1.513720 2.505960 0.000000 5 H 3.199832 2.179678 2.912345 1.116767 0.000000 6 C 2.406806 2.414891 3.625271 1.551659 2.237888 7 H 3.199874 3.206494 4.382052 2.237893 2.423851 8 C 1.400379 2.281672 3.403071 2.414905 3.206443 9 O 2.223151 3.403066 4.422863 3.625290 4.381984 10 C 3.342723 3.435644 4.330056 2.958056 3.992519 11 H 2.847865 3.362098 4.224664 3.325830 4.421140 12 H 4.419101 4.531568 5.362871 3.991732 4.971468 13 C 3.342889 2.886349 3.466591 2.527516 3.500082 14 H 2.848291 2.465421 2.777939 2.740000 3.740963 15 H 4.419331 3.905047 4.302734 3.512641 4.370210 16 C 3.451620 2.525859 3.158068 1.570516 2.215148 17 H 4.028552 2.846475 3.055557 2.218227 2.525327 18 C 4.540181 3.776101 4.557089 2.423707 2.714425 19 H 5.485486 4.564542 5.197169 3.213286 3.191456 20 C 4.540155 4.162320 5.168203 2.821257 3.259670 21 H 5.485449 5.179076 6.214306 3.794395 4.067789 22 C 3.451544 3.498521 4.618685 2.539998 3.336498 23 H 4.028449 4.365741 5.529621 3.517440 4.244795 6 7 8 9 10 6 C 0.000000 7 H 1.116765 0.000000 8 C 1.513725 2.179683 0.000000 9 O 2.505979 2.912333 1.220391 0.000000 10 C 2.527498 3.500077 2.886377 3.466768 0.000000 11 H 2.739857 3.740881 2.465299 2.778085 1.122817 12 H 3.512627 4.370216 3.904992 4.302781 1.118464 13 C 2.958182 3.992597 3.435922 4.330438 1.522356 14 H 3.326145 4.421429 3.362635 4.225311 2.179124 15 H 3.991781 4.971436 4.531829 5.363251 2.185997 16 C 2.540035 3.336473 3.498640 4.618852 2.504045 17 H 3.517462 4.244746 4.365858 5.529784 3.479466 18 C 2.821251 3.259577 4.162370 5.168295 2.878110 19 H 3.794372 4.067657 5.179109 6.214370 3.919404 20 C 2.423704 2.714375 3.776118 4.557150 2.497542 21 H 3.213275 3.191402 4.564528 5.197182 3.371400 22 C 1.570522 2.215163 2.525877 3.158166 1.536360 23 H 2.218237 2.525387 2.846460 3.055618 2.189873 11 12 13 14 15 11 H 0.000000 12 H 1.803783 0.000000 13 C 2.179117 2.185996 0.000000 14 H 2.291088 2.926138 1.122815 0.000000 15 H 2.926238 2.317210 1.118464 1.803788 0.000000 16 C 3.256230 3.279550 1.536359 2.172387 2.191751 17 H 4.166521 4.175340 2.189873 2.521369 2.510894 18 C 3.876005 3.341718 2.497508 3.456115 2.837606 19 H 4.943395 4.262208 3.371361 4.292355 3.476119 20 C 3.456124 2.837764 2.878061 3.876035 3.341494 21 H 4.292402 3.476280 3.919341 4.943413 4.261934 22 C 2.172380 2.191757 2.504065 3.256371 3.279449 23 H 2.521438 2.510824 3.479478 4.166672 4.175209 16 17 18 19 20 16 C 0.000000 17 H 1.117538 0.000000 18 C 1.500580 2.188854 0.000000 19 H 2.255321 2.479299 1.093761 0.000000 20 C 2.388103 3.353318 1.343803 2.173246 0.000000 21 H 3.439003 4.330207 2.173243 2.624400 1.093761 22 C 2.568318 3.685560 2.388111 3.439010 1.500581 23 H 3.685559 4.802544 3.353320 4.330208 2.188850 21 22 23 21 H 0.000000 22 C 2.255320 0.000000 23 H 2.479289 1.117537 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): 1.2794932 0.9270344 0.6924237 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 476.5989446476 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000406 0.000000 0.000245 Rot= 1.000000 0.000000 0.000021 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) = -0.155226933334 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 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=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.001334879 0.000000560 -0.009259249 2 6 0.004712294 0.000356540 0.006559456 3 8 -0.002434826 -0.000984637 -0.002952911 4 6 0.006297665 0.000333738 0.013458242 5 1 -0.000222789 -0.001013555 0.000608309 6 6 0.006300243 -0.000333026 0.013461269 7 1 -0.000222298 0.001013441 0.000608410 8 6 0.004714973 -0.000355344 0.006561174 9 8 -0.002430416 0.000987246 -0.002955077 10 6 0.000118428 -0.000135549 -0.006094996 11 1 0.000684552 -0.000200668 0.000637552 12 1 0.000987773 0.000009553 -0.001868596 13 6 0.000115187 0.000132257 -0.006097603 14 1 0.000684074 0.000200115 0.000636529 15 1 0.000986704 -0.000010021 -0.001868394 16 6 -0.009820188 -0.001553722 -0.009008275 17 1 -0.000693922 -0.000089038 -0.000746272 18 6 0.000043929 0.000007547 0.001471539 19 1 0.000994005 0.000279294 0.002566837 20 6 0.000042260 -0.000008485 0.001470763 21 1 0.000993576 -0.000279130 0.002566669 22 6 -0.009822238 0.001553878 -0.009009057 23 1 -0.000694108 0.000089008 -0.000746319 ------------------------------------------------------------------- Cartesian Forces: Max 0.013461269 RMS 0.004102407 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 = 0.000008372 at pt 33 Maximum DWI gradient std dev = 0.008717562 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24353 # 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 8 0 -2.009790 0.000189 0.231470 2 6 0 -1.323564 1.141437 -0.197633 3 8 0 -1.833056 2.211102 0.093108 4 6 0 -0.018930 0.775531 -0.866954 5 1 0 0.027554 1.199773 -1.900291 6 6 0 -0.019083 -0.775673 -0.866850 7 1 0 0.027403 -1.200070 -1.900122 8 6 0 -1.323836 -1.141248 -0.197573 9 8 0 -1.833622 -2.210769 0.093185 10 6 0 1.027827 -0.761349 1.411476 11 1 0 0.066396 -1.148554 1.841773 12 1 0 1.859629 -1.157362 2.046085 13 6 0 1.028115 0.761499 1.411331 14 1 0 0.066897 1.149161 1.841686 15 1 0 1.860167 1.157317 2.045736 16 6 0 1.178136 1.283930 -0.026076 17 1 0 1.209030 2.401599 -0.030380 18 6 0 2.389785 0.671554 -0.669723 19 1 0 3.149689 1.315832 -1.120907 20 6 0 2.389640 -0.672170 -0.669557 21 1 0 3.149410 -1.316719 -1.120578 22 6 0 1.177839 -1.284137 -0.025803 23 1 0 1.208501 -2.401814 -0.029849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.399100 0.000000 3 O 2.222277 1.219957 0.000000 4 C 2.402334 1.511273 2.504722 0.000000 5 H 3.183422 2.174389 2.908315 1.118002 0.000000 6 C 2.402328 2.413469 3.623926 1.551204 2.229924 7 H 3.183467 3.194720 4.366963 2.229929 2.399843 8 C 1.399102 2.282685 3.403241 2.413481 3.194664 9 O 2.222272 3.403236 4.421871 3.623942 4.366888 10 C 3.346561 3.426203 4.331075 2.940908 3.976725 11 H 2.867618 3.366783 4.237103 3.323640 4.418053 12 H 4.427771 4.522330 5.366246 3.968735 4.948380 13 C 3.346720 2.874633 3.467761 2.507405 3.487126 14 H 2.868024 2.468252 2.791965 2.735635 3.742526 15 H 4.427987 3.894753 4.308494 3.487195 4.351023 16 C 3.446330 2.511621 3.152956 1.548713 2.200819 17 H 4.024442 2.833728 3.050545 2.202689 2.517308 18 C 4.540830 3.772615 4.559003 2.419012 2.715409 19 H 5.493638 4.570869 5.206063 3.224370 3.220036 20 C 4.540803 4.159299 5.169727 2.817093 3.255507 21 H 5.493598 5.186700 6.224429 3.805288 4.084931 22 C 3.446252 3.488545 4.614794 2.526266 3.317630 23 H 4.024338 4.358226 5.526769 3.507542 4.226655 6 7 8 9 10 6 C 0.000000 7 H 1.118001 0.000000 8 C 1.511277 2.174392 0.000000 9 O 2.504739 2.908298 1.219958 0.000000 10 C 2.507388 3.487121 2.874662 3.467938 0.000000 11 H 2.735505 3.742453 2.468143 2.792118 1.122244 12 H 3.487182 4.351026 3.894703 4.308548 1.118682 13 C 2.941026 3.976796 3.426470 4.331446 1.522849 14 H 3.323936 4.418323 3.367297 4.237730 2.181402 15 H 3.968777 4.948343 4.522578 5.366613 2.185488 16 C 2.526301 3.317604 3.488662 4.614956 2.504459 17 H 3.507564 4.226607 4.358340 5.526928 3.480808 18 C 2.817086 3.255413 4.159346 5.169814 2.870459 19 H 3.805266 4.084802 5.186734 6.224493 3.902556 20 C 2.419005 2.715352 3.772626 4.559057 2.488612 21 H 3.224353 3.219973 4.570849 5.206069 3.349754 22 C 1.548715 2.200828 2.511633 3.153046 1.536744 23 H 2.202695 2.517360 2.833706 3.050598 2.191161 11 12 13 14 15 11 H 0.000000 12 H 1.804856 0.000000 13 C 2.181396 2.185488 0.000000 14 H 2.297716 2.928433 1.122242 0.000000 15 H 2.928525 2.314679 1.118683 1.804860 0.000000 16 C 3.262178 3.273864 1.536742 2.177510 2.184857 17 H 4.173028 4.171474 2.191161 2.525411 2.506487 18 C 3.875377 3.316868 2.488578 3.454142 2.808947 19 H 4.935319 4.220282 3.349715 4.278825 3.422810 20 C 3.454155 2.809098 2.870410 3.875400 3.316652 21 H 4.278876 3.422964 3.902492 4.935328 4.220018 22 C 2.177505 2.184864 2.504476 3.262307 3.273766 23 H 2.525477 2.506418 3.480817 4.173168 4.171347 16 17 18 19 20 16 C 0.000000 17 H 1.118105 0.000000 18 C 1.502458 2.189977 0.000000 19 H 2.255370 2.476752 1.093670 0.000000 20 C 2.389171 3.354169 1.343725 2.175671 0.000000 21 H 3.441981 4.333532 2.175668 2.632551 1.093670 22 C 2.568067 3.685871 2.389179 3.441988 1.502460 23 H 3.685871 4.803413 3.354171 4.333533 2.189973 21 22 23 21 H 0.000000 22 C 2.255369 0.000000 23 H 2.476742 1.118105 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): 1.2850923 0.9296596 0.6923921 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 477.0482506071 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000567 0.000000 0.000299 Rot= 1.000000 0.000000 0.000019 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) = -0.157413738907 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.002873026 0.000000836 -0.006501353 2 6 0.002008182 0.000386678 0.004906223 3 8 -0.002397451 -0.000158040 -0.002069330 4 6 0.000441167 -0.000513708 0.005571164 5 1 -0.000363354 -0.000478921 0.000300356 6 6 0.000442113 0.000514992 0.005572254 7 1 -0.000363103 0.000478912 0.000300382 8 6 0.002009831 -0.000385112 0.004907517 9 8 -0.002393613 0.000160102 -0.002070942 10 6 0.001517373 -0.000248111 -0.004001606 11 1 0.000587003 -0.000136828 0.000299859 12 1 0.000629247 0.000152472 -0.001062793 13 6 0.001514060 0.000245188 -0.004003633 14 1 0.000586392 0.000136248 0.000299147 15 1 0.000628390 -0.000152586 -0.001062515 16 6 -0.002229768 0.001003411 -0.003930981 17 1 -0.000283593 0.000084607 -0.000476827 18 6 0.000961962 0.000205265 0.001985798 19 1 0.000565881 -0.000077771 0.001729360 20 6 0.000960807 -0.000206367 0.001985378 21 1 0.000565681 0.000077819 0.001729144 22 6 -0.002230428 -0.001004376 -0.003929812 23 1 -0.000283752 -0.000084710 -0.000476790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501353 RMS 0.002056289 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 = 0.000003461 at pt 33 Maximum DWI gradient std dev = 0.016783941 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50528 # 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 8 0 -2.017184 0.000191 0.221518 2 6 0 -1.321612 1.142117 -0.187888 3 8 0 -1.838005 2.211553 0.090135 4 6 0 -0.019790 0.774769 -0.857801 5 1 0 0.016135 1.192029 -1.895156 6 6 0 -0.019941 -0.774908 -0.857695 7 1 0 0.015988 -1.192325 -1.894986 8 6 0 -1.321880 -1.141923 -0.187825 9 8 0 -1.838563 -2.211216 0.090211 10 6 0 1.033642 -0.761887 1.403489 11 1 0 0.080447 -1.151909 1.847775 12 1 0 1.877241 -1.153769 2.025467 13 6 0 1.033922 0.762030 1.403339 14 1 0 0.080931 1.152497 1.847669 15 1 0 1.877751 1.153723 2.025124 16 6 0 1.176200 1.286821 -0.033469 17 1 0 1.205245 2.404612 -0.041516 18 6 0 2.393251 0.671628 -0.663955 19 1 0 3.169988 1.316362 -1.084688 20 6 0 2.393104 -0.672247 -0.663789 21 1 0 3.169703 -1.317251 -1.084363 22 6 0 1.175902 -1.287032 -0.033193 23 1 0 1.204712 -2.404830 -0.040983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398367 0.000000 3 O 2.222496 1.219693 0.000000 4 C 2.398850 1.509459 2.503764 0.000000 5 H 3.167834 2.169521 2.901490 1.118705 0.000000 6 C 2.398845 2.412048 3.622526 1.549678 2.224066 7 H 3.167882 3.186374 4.354812 2.224072 2.384355 8 C 1.398368 2.284041 3.404328 2.412057 3.186314 9 O 2.222492 3.404324 4.422769 3.622537 4.354729 10 C 3.359369 3.421247 4.337349 2.929926 3.966632 11 H 2.893458 3.372277 4.252368 3.322993 4.416754 12 H 4.444367 4.516934 5.373449 3.953634 4.933333 13 C 3.359516 2.867927 3.474706 2.494640 3.478629 14 H 2.893832 2.471988 2.809420 2.733568 3.743595 15 H 4.444564 3.890178 4.320883 3.472107 4.340009 16 C 3.452265 2.506760 3.155288 1.540167 2.195590 17 H 4.029203 2.828484 3.052209 2.196229 2.514025 18 C 4.548277 3.774679 4.565474 2.423011 2.727152 19 H 5.508650 4.583566 5.221261 3.243375 3.258697 20 C 4.548250 4.161431 5.175615 2.820205 3.262173 21 H 5.508609 5.198468 6.237712 3.821093 4.110823 22 C 3.452190 3.487444 4.619409 2.522039 3.310243 23 H 4.029100 4.357147 5.530490 3.503777 4.217591 6 7 8 9 10 6 C 0.000000 7 H 1.118705 0.000000 8 C 1.509461 2.169523 0.000000 9 O 2.503776 2.901466 1.219694 0.000000 10 C 2.494626 3.478625 2.867960 3.474884 0.000000 11 H 2.733455 3.743535 2.471900 2.809585 1.121646 12 H 3.472097 4.340012 3.890139 4.320951 1.118967 13 C 2.930031 3.966692 3.421498 4.337704 1.523917 14 H 3.323261 4.416999 3.372756 4.252962 2.183992 15 H 3.953670 4.933292 4.517165 5.373798 2.183692 16 C 2.522069 3.310212 3.487554 4.619563 2.506466 17 H 3.503795 4.217540 4.357256 5.530641 3.484853 18 C 2.820195 3.262076 4.161474 5.175694 2.859689 19 H 3.821071 4.110694 5.198501 6.237770 3.882539 20 C 2.422999 2.727088 3.774685 4.565518 2.475845 21 H 3.243354 3.258625 4.583540 5.221257 3.325746 22 C 1.540167 2.195596 2.506768 3.155368 1.536252 23 H 2.196233 2.514072 2.828457 3.052249 2.194317 11 12 13 14 15 11 H 0.000000 12 H 1.805560 0.000000 13 C 2.183987 2.183693 0.000000 14 H 2.304406 2.928686 1.121644 0.000000 15 H 2.928770 2.307492 1.118968 1.805562 0.000000 16 C 3.269122 3.269121 1.536251 2.180903 2.178921 17 H 4.181319 4.169660 2.194318 2.529999 2.507586 18 C 3.870806 3.291098 2.475813 3.447653 2.780162 19 H 4.923105 4.176817 3.325709 4.262375 3.371536 20 C 3.447668 2.780301 2.859641 3.870821 3.290898 21 H 4.262426 3.371680 3.882478 4.923107 4.176573 22 C 2.180899 2.178926 2.506479 3.269236 3.269028 23 H 2.530058 2.507522 3.484859 4.181444 4.169543 16 17 18 19 20 16 C 0.000000 17 H 1.118197 0.000000 18 C 1.502394 2.191352 0.000000 19 H 2.254135 2.476430 1.093626 0.000000 20 C 2.390838 3.356381 1.343874 2.176067 0.000000 21 H 3.443781 4.335769 2.176065 2.633613 1.093626 22 C 2.573853 3.691769 2.390846 3.443788 1.502396 23 H 3.691769 4.809442 3.356384 4.335770 2.191348 21 22 23 21 H 0.000000 22 C 2.254133 0.000000 23 H 2.476420 1.118197 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): 1.2893542 0.9291641 0.6903847 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 477.1353898785 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000732 0.000000 0.000310 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) = -0.158544600211 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.003500218 0.000000941 -0.003569257 2 6 -0.000300888 0.000215086 0.002403109 3 8 -0.002133740 0.000169784 -0.000969587 4 6 -0.000645256 -0.000139631 0.001864569 5 1 -0.000292111 -0.000117615 0.000140306 6 6 -0.000644798 0.000140746 0.001865199 7 1 -0.000292025 0.000117687 0.000140320 8 6 -0.000300164 -0.000213468 0.002403822 9 8 -0.002130783 -0.000168383 -0.000970381 10 6 0.002299051 -0.000190502 -0.001828103 11 1 0.000402480 -0.000032572 0.000070214 12 1 0.000338643 0.000095167 -0.000417914 13 6 0.002295894 0.000188301 -0.001829354 14 1 0.000401807 0.000032098 0.000069807 15 1 0.000338068 -0.000095012 -0.000417625 16 6 0.000216444 0.000852576 -0.001790536 17 1 -0.000019520 0.000059424 -0.000237568 18 6 0.001670134 0.000195242 0.001682534 19 1 0.000215254 -0.000207074 0.000867708 20 6 0.001669738 -0.000196542 0.001682367 21 1 0.000215267 0.000207030 0.000867534 22 6 0.000216353 -0.000853752 -0.001789626 23 1 -0.000019630 -0.000059530 -0.000237539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569257 RMS 0.001174859 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 = 0.000000163 at pt 76 Maximum DWI gradient std dev = 0.026116406 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25991 NET REACTION COORDINATE UP TO THIS POINT = 4.76519 # 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 8 0 -2.029097 0.000194 0.211661 2 6 0 -1.324605 1.142449 -0.181294 3 8 0 -1.845283 2.212046 0.088039 4 6 0 -0.022328 0.774464 -0.851252 5 1 0 0.004711 1.188988 -1.890430 6 6 0 -0.022478 -0.774598 -0.851144 7 1 0 0.004567 -1.189280 -1.890259 8 6 0 -1.324871 -1.142248 -0.181229 9 8 0 -1.845832 -2.211706 0.088113 10 6 0 1.044594 -0.762379 1.397960 11 1 0 0.096520 -1.153182 1.851405 12 1 0 1.895318 -1.151874 2.011814 13 6 0 1.044860 0.762514 1.397807 14 1 0 0.096975 1.153744 1.851278 15 1 0 1.895792 1.151835 2.011481 16 6 0 1.178051 1.288910 -0.039153 17 1 0 1.206180 2.406648 -0.050638 18 6 0 2.400086 0.671671 -0.657610 19 1 0 3.188422 1.315366 -1.057319 20 6 0 2.399939 -0.672296 -0.657445 21 1 0 3.188135 -1.316259 -1.056997 22 6 0 1.177753 -1.289125 -0.038875 23 1 0 1.205641 -2.406872 -0.050106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398381 0.000000 3 O 2.222917 1.219707 0.000000 4 C 2.399250 1.510027 2.504411 0.000000 5 H 3.157276 2.165731 2.895421 1.119130 0.000000 6 C 2.399246 2.412323 3.622807 1.549063 2.221830 7 H 3.157325 3.181857 4.347944 2.221834 2.378268 8 C 1.398382 2.284697 3.405088 2.412330 3.181795 9 O 2.222915 3.405086 4.423752 3.622814 4.347857 10 C 3.381775 3.425714 4.349079 2.925605 3.962664 11 H 2.921863 3.379554 4.266710 3.321792 4.415373 12 H 4.468651 4.521232 5.385996 3.947821 4.927630 13 C 3.381905 2.872677 3.488489 2.489437 3.475096 14 H 2.922192 2.480397 2.828671 2.731621 3.743012 15 H 4.468824 3.896063 4.338124 3.466531 4.336183 16 C 3.465472 2.510964 3.163685 1.537878 2.194069 17 H 4.040648 2.831985 3.060804 2.194137 2.512182 18 C 4.563352 3.784420 4.577325 2.432315 2.743226 19 H 5.528336 4.600514 5.239663 3.262508 3.293337 20 C 4.563327 4.170401 5.186240 2.828083 3.274408 21 H 5.528296 5.213149 6.252627 3.836735 4.135827 22 C 3.465401 3.492081 4.627424 2.521617 3.308373 23 H 4.040547 4.360852 5.537294 3.502948 4.214171 6 7 8 9 10 6 C 0.000000 7 H 1.119130 0.000000 8 C 1.510027 2.165733 0.000000 9 O 2.504416 2.895390 1.219707 0.000000 10 C 2.489430 3.475095 2.872717 3.488669 0.000000 11 H 2.731530 3.742968 2.480337 2.828852 1.121243 12 H 3.466526 4.336186 3.896042 4.338210 1.119041 13 C 2.925697 3.962711 3.425944 4.349411 1.524892 14 H 3.322026 4.415586 3.379987 4.267260 2.185179 15 H 3.947851 4.927588 4.521445 5.386326 2.182925 16 C 2.521639 3.308335 3.492182 4.627567 2.508165 17 H 3.502961 4.214116 4.360956 5.537438 3.488162 18 C 2.828068 3.274305 4.170437 5.186307 2.849425 19 H 3.836709 4.135695 5.213177 6.252676 3.865413 20 C 2.432300 2.743157 3.784421 4.577358 2.463689 21 H 3.262485 3.293260 4.600487 5.239650 3.305808 22 C 1.537879 2.194073 2.510969 3.163755 1.536128 23 H 2.194141 2.512225 2.831953 3.060830 2.197087 11 12 13 14 15 11 H 0.000000 12 H 1.805937 0.000000 13 C 2.185175 2.182925 0.000000 14 H 2.306926 2.928427 1.121241 0.000000 15 H 2.928499 2.303709 1.119041 1.805938 0.000000 16 C 3.272267 3.267776 1.536127 2.181908 2.176934 17 H 4.185869 4.170335 2.197088 2.533256 2.510470 18 C 3.864151 3.271991 2.463662 3.439656 2.758426 19 H 4.910628 4.144751 3.305775 4.247717 3.333942 20 C 3.439669 2.758547 2.849383 3.864163 3.271817 21 H 4.247763 3.334067 3.865358 4.910626 4.144538 22 C 2.181904 2.176938 2.508174 3.272365 3.267695 23 H 2.533305 2.510416 3.488167 4.185975 4.170233 16 17 18 19 20 16 C 0.000000 17 H 1.118151 0.000000 18 C 1.502279 2.191796 0.000000 19 H 2.253653 2.476608 1.093427 0.000000 20 C 2.391992 3.357555 1.343968 2.175409 0.000000 21 H 3.444322 4.336005 2.175408 2.631625 1.093428 22 C 2.578035 3.695901 2.391998 3.444327 1.502280 23 H 3.695901 4.813520 3.357557 4.336006 2.191794 21 22 23 21 H 0.000000 22 C 2.253652 0.000000 23 H 2.476600 1.118151 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): 1.2924533 0.9250248 0.6868035 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 476.8763753287 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000837 0.000000 0.000265 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) = -0.159169859597 A.U. after 12 cycles NFock= 11 Conv=0.24D-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 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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.23D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.002566675 0.000000679 -0.002187339 2 6 -0.000799849 0.000029245 0.000716379 3 8 -0.001684747 -0.000062680 -0.000354481 4 6 -0.000390902 -0.000031701 0.000990181 5 1 -0.000120613 -0.000034598 0.000086130 6 6 -0.000390680 0.000032517 0.000990566 7 1 -0.000120596 0.000034662 0.000086147 8 6 -0.000799434 -0.000028069 0.000716810 9 8 -0.001682739 0.000063612 -0.000354513 10 6 0.001980976 -0.000076822 -0.000542226 11 1 0.000248640 0.000002081 0.000042590 12 1 0.000217831 0.000018512 -0.000160589 13 6 0.001978475 0.000075358 -0.000542763 14 1 0.000248077 -0.000002417 0.000042341 15 1 0.000217441 -0.000018339 -0.000160317 16 6 0.000461826 0.000158501 -0.000678995 17 1 0.000029819 0.000004839 -0.000097615 18 6 0.001255416 0.000087821 0.000741548 19 1 0.000085332 -0.000096955 0.000350638 20 6 0.001255418 -0.000088925 0.000741372 21 1 0.000085370 0.000096905 0.000350563 22 6 0.000461869 -0.000159321 -0.000678795 23 1 0.000029743 -0.000004906 -0.000097632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566675 RMS 0.000728345 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 = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.023566187 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26188 NET REACTION COORDINATE UP TO THIS POINT = 5.02707 # 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 8 0 -2.042256 0.000198 0.199794 2 6 0 -1.329773 1.142544 -0.178557 3 8 0 -1.854499 2.211331 0.086474 4 6 0 -0.024164 0.774332 -0.844127 5 1 0 -0.001560 1.186976 -1.884607 6 6 0 -0.024313 -0.774461 -0.844017 7 1 0 -0.001704 -1.187263 -1.884434 8 6 0 -1.330036 -1.142336 -0.178488 9 8 0 -1.855039 -2.210985 0.086550 10 6 0 1.058848 -0.762638 1.396375 11 1 0 0.114577 -1.153446 1.857137 12 1 0 1.915127 -1.151593 2.002857 13 6 0 1.059095 0.762763 1.396220 14 1 0 0.114997 1.153977 1.856987 15 1 0 1.915559 1.151564 2.002541 16 6 0 1.181434 1.289289 -0.041581 17 1 0 1.209138 2.406992 -0.055482 18 6 0 2.406579 0.671678 -0.654529 19 1 0 3.200693 1.315241 -1.042403 20 6 0 2.406432 -0.672310 -0.654366 21 1 0 3.200406 -1.316140 -1.042085 22 6 0 1.181137 -1.289509 -0.041304 23 1 0 1.208593 -2.407222 -0.054953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398477 0.000000 3 O 2.221982 1.219788 0.000000 4 C 2.400364 1.511018 2.506214 0.000000 5 H 3.149224 2.162575 2.892723 1.119547 0.000000 6 C 2.400361 2.412876 3.623582 1.548794 2.220492 7 H 3.149273 3.178330 4.343704 2.220495 2.374239 8 C 1.398477 2.284880 3.404753 2.412881 3.178268 9 O 2.221982 3.404753 4.422315 3.623586 4.343614 10 C 3.410362 3.437389 4.364393 2.924901 3.961099 11 H 2.954591 3.391426 4.281849 3.321507 4.414942 12 H 4.498726 4.533322 5.402949 3.946562 4.924934 13 C 3.410472 2.886321 3.507537 2.488521 3.474014 14 H 2.954866 2.496183 2.851601 2.731210 3.743554 15 H 4.498870 3.910173 4.359789 3.465306 4.334342 16 C 3.480258 2.519218 3.175445 1.537117 2.192416 17 H 4.053318 2.839022 3.073159 2.192846 2.509965 18 C 4.579616 3.795865 4.590905 2.440287 2.752773 19 H 5.546252 4.615320 5.256644 3.275912 3.313636 20 C 4.579594 4.180828 5.198054 2.834887 3.281595 21 H 5.546216 5.226216 6.266480 3.848002 4.150665 22 C 3.480191 3.498341 4.635439 2.521253 3.305983 23 H 4.053219 4.365710 5.543786 3.502110 4.210744 6 7 8 9 10 6 C 0.000000 7 H 1.119547 0.000000 8 C 1.511017 2.162576 0.000000 9 O 2.506215 2.892686 1.219788 0.000000 10 C 2.488520 3.474016 2.886370 3.507718 0.000000 11 H 2.731145 3.743530 2.496158 2.851799 1.121017 12 H 3.465306 4.334344 3.910171 4.359896 1.119071 13 C 2.924977 3.961135 3.437595 4.364698 1.525402 14 H 3.321701 4.415116 3.391804 4.282343 2.185505 15 H 3.946589 4.924894 4.533514 5.403255 2.183016 16 C 2.521268 3.305939 3.498432 4.635569 2.508615 17 H 3.502118 4.210686 4.365807 5.543921 3.489561 18 C 2.834865 3.281487 4.180856 5.198108 2.842508 19 H 3.847971 4.150529 5.226236 6.266517 3.853924 20 C 2.440271 2.752701 3.795864 4.590927 2.455542 21 H 3.275891 3.313558 4.615292 5.256623 3.292222 22 C 1.537118 2.192418 2.519220 3.175504 1.536056 23 H 2.192849 2.510004 2.838985 3.073170 2.198508 11 12 13 14 15 11 H 0.000000 12 H 1.806437 0.000000 13 C 2.185502 2.183016 0.000000 14 H 2.307424 2.928720 1.121016 0.000000 15 H 2.928779 2.303157 1.119071 1.806437 0.000000 16 C 3.272655 3.267405 1.536056 2.181778 2.176314 17 H 4.187230 4.171176 2.198509 2.534705 2.512089 18 C 3.859121 3.259991 2.455520 3.433900 2.744341 19 H 4.901618 4.124508 3.292196 4.237215 3.309085 20 C 3.433910 2.744436 2.842474 3.859132 3.259851 21 H 4.237251 3.309183 3.853879 4.901617 4.124336 22 C 2.181774 2.176317 2.508623 3.272734 3.267340 23 H 2.534742 2.512046 3.489565 4.187315 4.171096 16 17 18 19 20 16 C 0.000000 17 H 1.118133 0.000000 18 C 1.502707 2.191811 0.000000 19 H 2.253825 2.476333 1.093269 0.000000 20 C 2.392488 3.357720 1.343989 2.175267 0.000000 21 H 3.444636 4.335926 2.175266 2.631382 1.093269 22 C 2.578798 3.696635 2.392490 3.444639 1.502707 23 H 3.696635 4.814214 3.357721 4.335926 2.191810 21 22 23 21 H 0.000000 22 C 2.253824 0.000000 23 H 2.476329 1.118133 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): 1.2949703 0.9190776 0.6829568 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 476.4881902561 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000929 0.000000 0.000272 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) = -0.159530579221 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.78D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.001410113 0.000000370 -0.001635114 2 6 -0.000521594 -0.000008859 0.000141411 3 8 -0.001122938 -0.000167334 -0.000209619 4 6 -0.000106538 -0.000005301 0.000699147 5 1 -0.000025029 -0.000015300 0.000055019 6 6 -0.000106484 0.000005783 0.000699321 7 1 -0.000025045 0.000015340 0.000055030 8 6 -0.000521326 0.000009542 0.000141739 9 8 -0.001121785 0.000167942 -0.000209051 10 6 0.001338146 -0.000026759 0.000060164 11 1 0.000161573 0.000004486 0.000053811 12 1 0.000131973 0.000006140 -0.000063648 13 6 0.001336535 0.000025703 0.000060036 14 1 0.000161158 -0.000004705 0.000053681 15 1 0.000131773 -0.000006025 -0.000063413 16 6 0.000336850 0.000000797 -0.000010250 17 1 0.000026138 -0.000004120 -0.000014428 18 6 0.000468174 0.000024767 0.000033833 19 1 0.000018649 -0.000026142 0.000071859 20 6 0.000468213 -0.000025312 0.000033543 21 1 0.000018666 0.000026115 0.000071806 22 6 0.000336906 -0.000001220 -0.000010404 23 1 0.000026102 0.000004093 -0.000014471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635114 RMS 0.000438830 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 = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016580254 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26172 NET REACTION COORDINATE UP TO THIS POINT = 5.28879 # 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 8 0 -2.054461 0.000201 0.185386 2 6 0 -1.334535 1.142727 -0.177971 3 8 0 -1.863743 2.210074 0.084235 4 6 0 -0.024506 0.774405 -0.835591 5 1 0 -0.002559 1.185103 -1.877338 6 6 0 -0.024654 -0.774529 -0.835479 7 1 0 -0.002708 -1.185384 -1.877164 8 6 0 -1.334796 -1.142512 -0.177897 9 8 0 -1.864273 -2.209722 0.084319 10 6 0 1.074120 -0.762713 1.398774 11 1 0 0.133386 -1.153471 1.866441 12 1 0 1.935492 -1.151623 1.998090 13 6 0 1.074350 0.762826 1.398619 14 1 0 0.133769 1.153967 1.866271 15 1 0 1.935883 1.151598 1.997793 16 6 0 1.185169 1.289276 -0.039901 17 1 0 1.212778 2.406970 -0.054708 18 6 0 2.409362 0.671685 -0.656168 19 1 0 3.203811 1.315406 -1.042845 20 6 0 2.409215 -0.672321 -0.656010 21 1 0 3.203524 -1.316306 -1.042536 22 6 0 1.184873 -1.289501 -0.039628 23 1 0 1.212231 -2.407204 -0.054189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398459 0.000000 3 O 2.220393 1.219853 0.000000 4 C 2.400522 1.511391 2.507991 0.000000 5 H 3.141516 2.159584 2.891771 1.119996 0.000000 6 C 2.400519 2.413291 3.624358 1.548933 2.219485 7 H 3.141563 3.175078 4.340469 2.219487 2.370487 8 C 1.398458 2.285239 3.404163 2.413295 3.175019 9 O 2.220394 3.404164 4.419796 3.624361 4.340382 10 C 3.441275 3.452310 4.381383 2.926106 3.960572 11 H 2.990582 3.406895 4.298630 3.323042 4.416252 12 H 4.531260 4.548885 5.421995 3.947267 4.922933 13 C 3.441365 2.903910 3.529097 2.489842 3.474183 14 H 2.990803 2.516936 2.877685 2.732980 3.746220 15 H 4.531377 3.928061 4.383974 3.466044 4.333050 16 C 3.493948 2.527736 3.187341 1.536726 2.190371 17 H 4.065100 2.846456 3.085945 2.192240 2.508383 18 C 4.591821 3.803593 4.601550 2.442633 2.751766 19 H 5.557675 4.623247 5.267907 3.279888 3.315746 20 C 4.591802 4.187910 5.207142 2.836946 3.279988 21 H 5.557643 5.233383 6.275521 3.851503 4.151254 22 C 3.493887 3.504610 4.642890 2.521083 3.303156 23 H 4.065006 4.370738 5.549778 3.501820 4.207642 6 7 8 9 10 6 C 0.000000 7 H 1.119996 0.000000 8 C 1.511389 2.159584 0.000000 9 O 2.507989 2.891731 1.219853 0.000000 10 C 2.489846 3.474188 2.903965 3.529275 0.000000 11 H 2.732937 3.746213 2.516941 2.877893 1.120886 12 H 3.466047 4.333053 3.928076 4.384097 1.119103 13 C 2.926169 3.960597 3.452492 4.381659 1.525539 14 H 3.323199 4.416390 3.407216 4.299062 2.185515 15 H 3.947291 4.922897 4.549055 5.422273 2.183127 16 C 2.521093 3.303109 3.504691 4.643007 2.508541 17 H 3.501825 4.207584 4.370827 5.549903 3.489803 18 C 2.836921 3.279881 4.187931 5.207186 2.839569 19 H 3.851469 4.151121 5.233397 6.275548 3.849112 20 C 2.442616 2.751695 3.803589 4.601564 2.452099 21 H 3.279868 3.315670 4.623219 5.267881 3.286461 22 C 1.536728 2.190371 2.527737 3.187391 1.535829 23 H 2.192243 2.508417 2.846418 3.085946 2.198756 11 12 13 14 15 11 H 0.000000 12 H 1.806909 0.000000 13 C 2.185512 2.183127 0.000000 14 H 2.307438 2.929049 1.120885 0.000000 15 H 2.929094 2.303221 1.119103 1.806908 0.000000 16 C 3.272216 3.267167 1.535829 2.181110 2.175942 17 H 4.187199 4.171316 2.198757 2.534648 2.512290 18 C 3.856788 3.254856 2.452083 3.431271 2.738249 19 H 4.897633 4.116084 3.286442 4.232515 3.298478 20 C 3.431277 2.738319 2.839544 3.856797 3.254750 21 H 4.232542 3.298550 3.849079 4.897633 4.115953 22 C 2.181107 2.175944 2.508548 3.272278 3.267119 23 H 2.534674 2.512257 3.489807 4.187265 4.171256 16 17 18 19 20 16 C 0.000000 17 H 1.118132 0.000000 18 C 1.503281 2.191981 0.000000 19 H 2.254218 2.476316 1.093182 0.000000 20 C 2.392853 3.357835 1.344006 2.175335 0.000000 21 H 3.445011 4.336088 2.175335 2.631712 1.093182 22 C 2.578777 3.696607 2.392853 3.445011 1.503281 23 H 3.696607 4.814174 3.357835 4.336088 2.191981 21 22 23 21 H 0.000000 22 C 2.254218 0.000000 23 H 2.476315 1.118133 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): 1.2962538 0.9132953 0.6797194 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 476.1001082420 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000889 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000136 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) = -0.159742891754 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=8.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000694448 0.000000197 -0.001112105 2 6 -0.000294746 -0.000017958 0.000021371 3 8 -0.000582396 -0.000095485 -0.000206668 4 6 -0.000011080 -0.000002327 0.000492040 5 1 0.000002025 -0.000007763 0.000036584 6 6 -0.000011078 0.000002559 0.000492093 7 1 0.000001998 0.000007781 0.000036587 8 6 -0.000294602 0.000018352 0.000021672 9 8 -0.000581807 0.000095866 -0.000205759 10 6 0.000804671 -0.000011721 0.000197283 11 1 0.000104804 0.000004748 0.000047310 12 1 0.000069685 0.000005282 -0.000027914 13 6 0.000803810 0.000010841 0.000197368 14 1 0.000104535 -0.000004879 0.000047276 15 1 0.000069637 -0.000005233 -0.000027734 16 6 0.000196101 -0.000006272 0.000189138 17 1 0.000015938 -0.000001808 0.000013810 18 6 0.000045683 0.000000647 -0.000179078 19 1 -0.000003287 0.000000786 -0.000028207 20 6 0.000045704 -0.000000702 -0.000179400 21 1 -0.000003282 -0.000000780 -0.000028258 22 6 0.000196198 0.000006070 0.000188843 23 1 0.000015938 0.000001799 0.000013750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112105 RMS 0.000263519 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 = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015340231 at pt 73 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26274 NET REACTION COORDINATE UP TO THIS POINT = 5.55153 # 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 8 0 -2.065590 0.000205 0.170608 2 6 0 -1.338736 1.142930 -0.178086 3 8 0 -1.871550 2.209320 0.080817 4 6 0 -0.024193 0.774512 -0.826292 5 1 0 -0.001148 1.183291 -1.869269 6 6 0 -0.024343 -0.774632 -0.826180 7 1 0 -0.001306 -1.183569 -1.869096 8 6 0 -1.338993 -1.142709 -0.178003 9 8 0 -1.872071 -2.208962 0.080920 10 6 0 1.089163 -0.762701 1.403282 11 1 0 0.151974 -1.153420 1.877840 12 1 0 1.955404 -1.151662 1.995577 13 6 0 1.089377 0.762795 1.403132 14 1 0 0.152325 1.153874 1.877661 15 1 0 1.955760 1.151630 1.995302 16 6 0 1.188575 1.289293 -0.035872 17 1 0 1.216189 2.406991 -0.050690 18 6 0 2.409217 0.671699 -0.660467 19 1 0 3.201060 1.315559 -1.052206 20 6 0 2.409071 -0.672334 -0.660317 21 1 0 3.200774 -1.316453 -1.051913 22 6 0 1.188283 -1.289522 -0.035609 23 1 0 1.215645 -2.407229 -0.050191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398473 0.000000 3 O 2.219438 1.219881 0.000000 4 C 2.400138 1.511266 2.508834 0.000000 5 H 3.134121 2.156588 2.890324 1.120461 0.000000 6 C 2.400135 2.413442 3.624747 1.549145 2.218567 7 H 3.134163 3.171882 4.337242 2.218569 2.366861 8 C 1.398472 2.285639 3.403925 2.413445 3.171827 9 O 2.219440 3.403926 4.418283 3.624749 4.337162 10 C 3.471883 3.467974 4.398596 2.928069 3.960462 11 H 3.027058 3.423780 4.316476 3.325701 4.418653 12 H 4.563519 4.565229 5.441331 3.948657 4.921091 13 C 3.471956 2.922411 3.550781 2.492089 3.474863 14 H 3.027231 2.539581 2.904941 2.736135 3.750187 15 H 4.563611 3.946821 4.408205 3.467539 4.331905 16 C 3.506276 2.535537 3.197566 1.536415 2.188155 17 H 4.075741 2.853370 3.096853 2.192052 2.507305 18 C 4.600596 3.808136 4.608551 2.441220 2.744592 19 H 5.564443 4.626406 5.273890 3.278113 3.307449 20 C 4.600580 4.192110 5.213149 2.835787 3.273235 21 H 5.564417 5.236343 6.280336 3.850124 4.143561 22 C 3.506224 3.510405 4.649519 2.521015 3.300282 23 H 4.075659 4.375483 5.555220 3.501858 4.204934 6 7 8 9 10 6 C 0.000000 7 H 1.120461 0.000000 8 C 1.511264 2.156588 0.000000 9 O 2.508831 2.890286 1.219881 0.000000 10 C 2.492096 3.474868 2.922467 3.550946 0.000000 11 H 2.736109 3.750191 2.539604 2.905142 1.120798 12 H 3.467544 4.331908 3.946845 4.408329 1.119141 13 C 2.928120 3.960479 3.468129 4.398836 1.525496 14 H 3.325824 4.418759 3.424044 4.316842 2.185397 15 H 3.948678 4.921060 4.565375 5.441574 2.183149 16 C 2.521021 3.300239 3.510476 4.649622 2.508332 17 H 3.501861 4.204880 4.375561 5.555330 3.489573 18 C 2.835763 3.273137 4.192127 5.213184 2.838857 19 H 3.850092 4.143440 5.236353 6.280356 3.848207 20 C 2.441205 2.744526 3.808132 4.608561 2.451279 21 H 3.278095 3.307380 4.626380 5.273864 3.285350 22 C 1.536416 2.188155 2.535538 3.197611 1.535504 23 H 2.192054 2.507335 2.853336 3.096852 2.198421 11 12 13 14 15 11 H 0.000000 12 H 1.807271 0.000000 13 C 2.185395 2.183148 0.000000 14 H 2.307294 2.929248 1.120798 0.000000 15 H 2.929282 2.303291 1.119141 1.807270 0.000000 16 C 3.271648 3.266967 1.535504 2.180312 2.175590 17 H 4.186682 4.171050 2.198422 2.533900 2.511769 18 C 3.856061 3.253484 2.451268 3.430473 2.736616 19 H 4.896729 4.114342 3.285337 4.231436 3.296203 20 C 3.430478 2.736666 2.838840 3.856070 3.253406 21 H 4.231456 3.296254 3.848183 4.896729 4.114245 22 C 2.180309 2.175591 2.508339 3.271696 3.266932 23 H 2.533918 2.511744 3.489576 4.186732 4.171006 16 17 18 19 20 16 C 0.000000 17 H 1.118137 0.000000 18 C 1.503831 2.192346 0.000000 19 H 2.254711 2.476685 1.093174 0.000000 20 C 2.393225 3.358103 1.344033 2.175440 0.000000 21 H 3.445460 4.336480 2.175441 2.632011 1.093174 22 C 2.578815 3.696649 2.393223 3.445459 1.503831 23 H 3.696649 4.814220 3.358102 4.336479 2.192346 21 22 23 21 H 0.000000 22 C 2.254711 0.000000 23 H 2.476686 1.118137 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): 1.2964334 0.9082980 0.6770782 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 475.7453147778 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000801 0.000000 0.000274 Rot= 1.000000 0.000000 -0.000168 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) = -0.159864854975 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=8.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000252944 0.000000094 -0.000568416 2 6 -0.000164753 -0.000026768 0.000007277 3 8 -0.000242773 -0.000035780 -0.000146773 4 6 -0.000014358 -0.000006200 0.000268124 5 1 0.000001886 -0.000003552 0.000020335 6 6 -0.000014364 0.000006316 0.000268115 7 1 0.000001857 0.000003562 0.000020324 8 6 -0.000164678 0.000027062 0.000007559 9 8 -0.000242440 0.000036018 -0.000145795 10 6 0.000400939 -0.000009513 0.000120377 11 1 0.000063723 0.000004584 0.000027365 12 1 0.000025391 0.000005241 -0.000018558 13 6 0.000400518 0.000008774 0.000120550 14 1 0.000063565 -0.000004673 0.000027388 15 1 0.000025414 -0.000005230 -0.000018425 16 6 0.000101997 -0.000011457 0.000131643 17 1 0.000007644 -0.000001984 0.000010995 18 6 -0.000034726 0.000007367 -0.000117502 19 1 -0.000018473 -0.000004260 -0.000019499 20 6 -0.000034698 -0.000007217 -0.000117784 21 1 -0.000018486 0.000004308 -0.000019539 22 6 0.000102104 0.000011332 0.000131307 23 1 0.000007655 0.000001977 0.000010932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568416 RMS 0.000131923 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 = 0.000000087 at pt 71 Maximum DWI gradient std dev = 0.028181366 at pt 196 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.81645 # 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 8 0 -2.075698 0.000214 0.157298 2 6 0 -1.342827 1.143115 -0.178207 3 8 0 -1.879125 2.208934 0.075887 4 6 0 -0.023865 0.774593 -0.816674 5 1 0 0.000670 1.181501 -1.860859 6 6 0 -0.024020 -0.774705 -0.816566 7 1 0 0.000478 -1.181765 -1.860693 8 6 0 -1.343077 -1.142879 -0.178100 9 8 0 -1.879623 -2.208558 0.076058 10 6 0 1.104379 -0.762688 1.408362 11 1 0 0.171056 -1.153407 1.890278 12 1 0 1.975673 -1.151674 1.993287 13 6 0 1.104568 0.762725 1.408231 14 1 0 0.171356 1.153761 1.890105 15 1 0 1.975975 1.151596 1.993064 16 6 0 1.191746 1.289321 -0.031161 17 1 0 1.219333 2.407026 -0.045780 18 6 0 2.408081 0.671725 -0.665354 19 1 0 3.196514 1.315718 -1.063653 20 6 0 2.407938 -0.672342 -0.665229 21 1 0 3.196233 -1.316578 -1.063408 22 6 0 1.191464 -1.289560 -0.030935 23 1 0 1.218806 -2.407273 -0.045353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398530 0.000000 3 O 2.218944 1.219898 0.000000 4 C 2.399646 1.510995 2.509181 0.000000 5 H 3.127251 2.153549 2.887946 1.120936 0.000000 6 C 2.399645 2.413459 3.624912 1.549298 2.217634 7 H 3.127278 3.168641 4.333600 2.217635 2.363265 8 C 1.398530 2.285993 3.403896 2.413461 3.168607 9 O 2.218945 3.403896 4.417492 3.624913 4.333549 10 C 3.501438 3.483978 4.416709 2.930350 3.960536 11 H 3.062999 3.441582 4.335965 3.329079 4.421748 12 H 4.594704 4.581908 5.461646 3.950258 4.919226 13 C 3.501478 2.941297 3.573386 2.494735 3.475761 14 H 3.063094 2.563353 2.934152 2.740170 3.754948 15 H 4.594755 3.965972 4.433433 3.469311 4.330756 16 C 3.517600 2.543041 3.207397 1.536127 2.185883 17 H 4.085489 2.860013 3.107167 2.191953 2.506305 18 C 4.607815 3.811671 4.614389 2.438820 2.735824 19 H 5.569335 4.628112 5.278115 3.274852 3.296509 20 C 4.607806 4.195392 5.218229 2.833765 3.265150 21 H 5.569320 5.238009 6.283828 3.847455 4.133757 22 C 3.517569 3.515995 4.656113 2.520939 3.297385 23 H 4.085440 4.380054 5.560688 3.501920 4.202287 6 7 8 9 10 6 C 0.000000 7 H 1.120936 0.000000 8 C 1.510994 2.153548 0.000000 9 O 2.509178 2.887921 1.219898 0.000000 10 C 2.494741 3.475765 2.941334 3.573491 0.000000 11 H 2.740159 3.754954 2.563376 2.934283 1.120713 12 H 3.469315 4.330757 3.965993 4.433517 1.119196 13 C 2.930379 3.960545 3.484069 4.416854 1.525412 14 H 3.329147 4.421805 3.441734 4.336181 2.185265 15 H 3.950270 4.919207 4.581994 5.461793 2.183126 16 C 2.520943 3.297359 3.516037 4.656175 2.508107 17 H 3.501921 4.202254 4.380100 5.560754 3.489245 18 C 2.833750 3.265090 4.195401 5.218250 2.838569 19 H 3.847435 4.133684 5.238014 6.283839 3.848072 20 C 2.438811 2.735783 3.811668 4.614396 2.450961 21 H 3.274841 3.296467 4.628097 5.278099 3.285163 22 C 1.536128 2.185882 2.543043 3.207425 1.535172 23 H 2.191954 2.506323 2.859994 3.107168 2.197963 11 12 13 14 15 11 H 0.000000 12 H 1.807555 0.000000 13 C 2.185264 2.183125 0.000000 14 H 2.307168 2.929375 1.120713 0.000000 15 H 2.929392 2.303270 1.119196 1.807555 0.000000 16 C 3.271186 3.266709 1.535172 2.179641 2.175194 17 H 4.186155 4.170634 2.197964 2.533096 2.511074 18 C 3.855729 3.252712 2.450955 3.430112 2.735723 19 H 4.896497 4.113801 3.285155 4.231134 3.295477 20 C 3.430114 2.735749 2.838560 3.855734 3.252670 21 H 4.231144 3.295504 3.848059 4.896498 4.113749 22 C 2.179640 2.175194 2.508111 3.271212 3.266691 23 H 2.533106 2.511061 3.489247 4.186181 4.170611 16 17 18 19 20 16 C 0.000000 17 H 1.118141 0.000000 18 C 1.504359 2.192776 0.000000 19 H 2.255178 2.477148 1.093158 0.000000 20 C 2.393593 3.358423 1.344067 2.175540 0.000000 21 H 3.445898 4.336926 2.175541 2.632296 1.093158 22 C 2.578881 3.696721 2.393592 3.445897 1.504359 23 H 3.696721 4.814299 3.358423 4.336926 2.192776 21 22 23 21 H 0.000000 22 C 2.255179 0.000000 23 H 2.477149 1.118141 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): 1.2962201 0.9035876 0.6746051 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 475.4016950602 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000784 -0.000001 0.000285 Rot= 1.000000 -0.000001 -0.000180 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) = -0.159909068400 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 8 0.000092006 -0.000000088 -0.000075223 2 6 -0.000059428 -0.000016405 0.000008024 3 8 -0.000000558 -0.000026012 -0.000026241 4 6 -0.000023914 -0.000006420 0.000036586 5 1 -0.000002008 0.000000088 0.000003446 6 6 -0.000023790 0.000006528 0.000036548 7 1 -0.000002015 -0.000000083 0.000003424 8 6 -0.000059342 0.000016873 0.000008177 9 8 -0.000000550 0.000025863 -0.000025489 10 6 0.000034854 -0.000011418 -0.000002286 11 1 0.000027906 0.000005036 0.000001584 12 1 -0.000017153 0.000005889 -0.000015728 13 6 0.000034677 0.000010929 -0.000002163 14 1 0.000027783 -0.000005073 0.000001664 15 1 -0.000017007 -0.000005826 -0.000015573 16 6 0.000025572 -0.000014844 0.000021261 17 1 0.000001017 -0.000002448 0.000001421 18 6 -0.000016030 0.000011022 0.000002682 19 1 -0.000016249 -0.000007963 0.000006462 20 6 -0.000016025 -0.000010895 0.000002506 21 1 -0.000016313 0.000008053 0.000006468 22 6 0.000025565 0.000014755 0.000021077 23 1 0.000001003 0.000002439 0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092006 RMS 0.000023489 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 = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.128273180 at pt 414 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26483 NET REACTION COORDINATE UP TO THIS POINT = 6.08127 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000256 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 8 0 -2.013024 0.000186 0.282973 2 6 0 -1.360994 1.139922 -0.230301 3 8 0 -1.820402 2.219149 0.105730 4 6 0 -0.240135 0.698360 -1.104323 5 1 0 0.146080 1.352921 -1.889364 6 6 0 -0.240315 -0.698507 -1.104254 7 1 0 0.145884 -1.353229 -1.889165 8 6 0 -1.361313 -1.139743 -0.230266 9 8 0 -1.820989 -2.218837 0.105826 10 6 0 1.030338 -0.760884 1.446418 11 1 0 0.018776 -1.146310 1.748205 12 1 0 1.753873 -1.129180 2.227650 13 6 0 1.030667 0.761062 1.446316 14 1 0 0.019337 1.146922 1.748297 15 1 0 1.754510 1.129198 2.227337 16 6 0 1.452546 1.359340 0.150040 17 1 0 1.278908 2.442226 0.040805 18 6 0 2.368898 0.702988 -0.653388 19 1 0 2.970606 1.251414 -1.392676 20 6 0 2.368776 -0.703592 -0.653200 21 1 0 2.970417 -1.252325 -1.392314 22 6 0 1.452250 -1.359546 0.150329 23 1 0 1.278348 -2.442412 0.041330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409820 0.000000 3 O 2.234349 1.220124 0.000000 4 C 2.356941 1.488361 2.504850 0.000000 5 H 3.348234 2.251473 2.932201 1.092658 0.000000 6 C 2.356919 2.323691 3.531778 1.396867 2.230260 7 H 3.348253 3.352360 4.539579 2.230248 2.706151 8 C 1.409815 2.279665 3.406730 2.323712 3.352345 9 O 2.234350 3.406734 4.437986 3.531798 4.539560 10 C 3.345876 3.484670 4.336446 3.201527 4.046916 11 H 2.754918 3.323419 4.172124 3.406870 4.415232 12 H 4.387112 4.570859 5.337536 4.291621 5.069085 13 C 3.346096 2.945272 3.471568 2.850373 3.501364 14 H 2.755480 2.412512 2.689300 2.899306 3.645693 15 H 4.387430 3.968182 4.297581 3.906941 4.425418 16 C 3.724936 2.847598 3.384291 2.208051 2.421995 17 H 4.105974 2.956108 3.108005 2.580674 2.489063 18 C 4.535631 3.779155 4.519429 2.647720 2.625065 19 H 5.404622 4.486236 5.112288 3.270761 2.869660 20 C 4.535625 4.181935 5.164068 2.995897 3.270737 21 H 5.404633 5.082740 6.103050 3.767725 3.874435 22 C 3.724861 3.782402 4.849670 2.945046 3.636468 23 H 4.105826 4.457918 5.597906 3.671887 4.406150 6 7 8 9 10 6 C 0.000000 7 H 1.092656 0.000000 8 C 1.488348 2.251481 0.000000 9 O 2.504841 2.932211 1.220125 0.000000 10 C 2.850330 3.501321 2.945301 3.471726 0.000000 11 H 2.898996 3.645468 2.412268 2.689323 1.123782 12 H 3.906898 4.425381 3.968104 4.297573 1.126706 13 C 3.201741 4.047036 3.485047 4.336894 1.521946 14 H 3.407356 4.415643 3.324115 4.172870 2.180133 15 H 4.291775 5.069094 4.571243 5.338009 2.169486 16 C 2.945126 3.636448 3.782572 4.849880 2.520755 17 H 3.671975 4.406133 4.458110 5.598133 3.506772 18 C 2.995908 3.270622 4.182005 5.164168 2.888573 19 H 3.767678 3.874239 5.082750 6.103076 3.984274 20 C 2.647798 2.625050 3.779241 4.519538 2.490602 21 H 3.270855 2.869675 4.486303 5.112353 3.473301 22 C 2.208105 2.422018 2.847684 3.384444 1.488709 23 H 2.580679 2.489097 2.956099 3.108060 2.205293 11 12 13 14 15 11 H 0.000000 12 H 1.800201 0.000000 13 C 2.180167 2.169452 0.000000 14 H 2.293232 2.901557 1.123775 0.000000 15 H 2.901772 2.258378 1.126706 1.800172 0.000000 16 C 3.299714 3.255763 1.488707 2.157229 2.111708 17 H 4.169021 4.214596 2.205310 2.485932 2.594448 18 C 3.835444 3.469218 2.490580 3.389042 2.976190 19 H 4.932293 4.500491 3.473281 4.311220 3.820774 20 C 3.388990 2.976328 2.888549 3.835551 3.468996 21 H 4.311182 3.820901 3.984241 4.932413 4.500217 22 C 2.157204 2.111707 2.520772 3.299867 3.255637 23 H 2.485925 2.594359 3.506790 4.169192 4.214470 16 17 18 19 20 16 C 0.000000 17 H 1.102145 0.000000 18 C 1.384195 2.166779 0.000000 19 H 2.167055 2.516892 1.099713 0.000000 20 C 2.395905 3.400827 1.406580 2.175102 0.000000 21 H 3.391693 4.308682 2.175106 2.503739 1.099713 22 C 2.718886 3.807297 2.395882 3.391663 1.384180 23 H 3.807293 4.884638 3.400805 4.308650 2.166772 21 22 23 21 H 0.000000 22 C 2.167043 0.000000 23 H 2.516892 1.102144 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): 1.2176348 0.8785180 0.6743309 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 470.3338914641 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.007826 0.000003 -0.003815 Rot= 0.999999 0.000001 0.001016 0.000000 Ang= 0.12 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) = -0.512117552647E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.61D-06 Max=7.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.48D-07 Max=4.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.65D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.54D-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. Calling FoFJK, ICntrl= 100127 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 8 -0.000439202 0.000003669 0.001027709 2 6 -0.000753879 0.000028645 0.000211454 3 8 0.000275205 0.000106583 0.000034323 4 6 -0.006259309 -0.001929382 -0.006450976 5 1 0.000469897 -0.000010637 0.000731127 6 6 -0.006240870 0.001932126 -0.006459723 7 1 0.000466258 0.000008705 0.000729171 8 6 -0.000745923 -0.000029365 0.000219535 9 8 0.000273217 -0.000106103 0.000031541 10 6 0.000030212 -0.000002846 -0.000032456 11 1 -0.000025129 -0.000020975 -0.000220250 12 1 -0.000193850 0.000073883 0.000207201 13 6 0.000021876 -0.000000288 -0.000034803 14 1 -0.000031379 0.000025592 -0.000225042 15 1 -0.000191283 -0.000077087 0.000205951 16 6 0.007836174 0.002280574 0.004333773 17 1 0.000190656 0.000017617 0.000184691 18 6 -0.000913012 0.002072328 0.000802181 19 1 -0.000436568 -0.000154346 -0.000308491 20 6 -0.000912205 -0.002063894 0.000794106 21 1 -0.000436271 0.000154665 -0.000309004 22 6 0.007822171 -0.002289569 0.004343207 23 1 0.000193214 -0.000019895 0.000184774 ------------------------------------------------------------------- Cartesian Forces: Max 0.007836174 RMS 0.002272351 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 = 0.000011538 at pt 1 Maximum DWI gradient std dev = 0.028862252 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 0.26531 # 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 8 0 -2.013685 0.000188 0.284662 2 6 0 -1.362599 1.139873 -0.230166 3 8 0 -1.820033 2.219425 0.105871 4 6 0 -0.253365 0.693103 -1.117066 5 1 0 0.160122 1.358274 -1.878285 6 6 0 -0.253523 -0.693249 -1.117001 7 1 0 0.159881 -1.358591 -1.878112 8 6 0 -1.362900 -1.139693 -0.230117 9 8 0 -1.820621 -2.219110 0.105962 10 6 0 1.030427 -0.760848 1.446441 11 1 0 0.017690 -1.146754 1.742893 12 1 0 1.749303 -1.127639 2.233279 13 6 0 1.030743 0.761021 1.446329 14 1 0 0.018221 1.147389 1.742915 15 1 0 1.749935 1.127636 2.232960 16 6 0 1.469114 1.363722 0.158749 17 1 0 1.283940 2.444077 0.045533 18 6 0 2.366683 0.707398 -0.651423 19 1 0 2.961279 1.248769 -1.401593 20 6 0 2.366551 -0.707995 -0.651240 21 1 0 2.961083 -1.249674 -1.401239 22 6 0 1.468803 -1.363937 0.159043 23 1 0 1.283411 -2.444279 0.046067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409909 0.000000 3 O 2.234834 1.219671 0.000000 4 C 2.354505 1.488823 2.505929 0.000000 5 H 3.353829 2.254478 2.932484 1.092190 0.000000 6 C 2.354503 2.318806 3.526051 1.386351 2.226971 7 H 3.353843 3.357975 4.545156 2.226974 2.716865 8 C 1.409910 2.279566 3.406689 2.318811 3.357960 9 O 2.234835 3.406690 4.438535 3.526056 4.545135 10 C 3.345972 3.485733 4.336391 3.214602 4.037563 11 H 2.751072 3.320666 4.169919 3.411438 4.405495 12 H 4.385109 4.571007 5.335622 4.307039 5.060654 13 C 3.346174 2.946566 3.471411 2.867846 3.488230 14 H 2.751584 2.408271 2.684837 2.908544 3.630110 15 H 4.385412 3.969258 4.296648 3.927429 4.413959 16 C 3.742321 2.867048 3.399045 2.245967 2.421362 17 H 4.111460 2.963296 3.112676 2.604007 2.478509 18 C 4.534757 3.777835 4.515342 2.661143 2.607248 19 H 5.399322 4.481074 5.106423 3.274700 2.843538 20 C 4.534744 4.183119 5.164348 3.007329 3.262428 21 H 5.399327 5.076965 6.096318 3.766671 3.856728 22 C 3.742237 3.799657 4.864129 2.970813 3.643321 23 H 4.111349 4.463612 5.602239 3.682082 4.407303 6 7 8 9 10 6 C 0.000000 7 H 1.092187 0.000000 8 C 1.488823 2.254477 0.000000 9 O 2.505931 2.932479 1.219672 0.000000 10 C 2.867811 3.488238 2.946590 3.471583 0.000000 11 H 2.908302 3.629982 2.408080 2.684935 1.123586 12 H 3.927389 4.413970 3.969166 4.296643 1.127134 13 C 3.214795 4.037706 3.486074 4.336824 1.521870 14 H 3.411879 4.405887 3.321309 4.170644 2.180328 15 H 4.307169 5.060682 4.571353 5.336075 2.168565 16 C 2.970883 3.643334 3.799817 4.864342 2.522776 17 H 3.682131 4.407289 4.463759 5.602433 3.506901 18 C 3.007333 3.262368 4.183185 5.164455 2.888315 19 H 3.766613 3.856582 5.076971 6.096349 3.984727 20 C 2.661191 2.607275 3.777898 4.515444 2.487627 21 H 3.274766 2.843590 4.481122 5.106482 3.475005 22 C 2.246001 2.421426 2.867103 3.399184 1.487711 23 H 2.604036 2.478609 2.963307 3.112765 2.204311 11 12 13 14 15 11 H 0.000000 12 H 1.799813 0.000000 13 C 2.180328 2.168561 0.000000 14 H 2.294143 2.900492 1.123585 0.000000 15 H 2.900636 2.255275 1.127134 1.799825 0.000000 16 C 3.304336 3.254084 1.487710 2.159045 2.106406 17 H 4.168751 4.214255 2.204317 2.482851 2.595188 18 C 3.832545 3.474194 2.487605 3.382562 2.979370 19 H 4.928594 4.508713 3.474986 4.308109 3.833014 20 C 3.382534 2.979521 2.888285 3.832634 3.473955 21 H 4.308100 3.833148 3.984690 4.928697 4.508423 22 C 2.159047 2.106412 2.522787 3.304482 3.253936 23 H 2.482910 2.595090 3.506926 4.168943 4.214110 16 17 18 19 20 16 C 0.000000 17 H 1.101941 0.000000 18 C 1.375780 2.161975 0.000000 19 H 2.162044 2.517221 1.099719 0.000000 20 C 2.398643 3.404863 1.415392 2.178453 0.000000 21 H 3.389597 4.306942 2.178454 2.498443 1.099719 22 C 2.727659 3.814188 2.398639 3.389587 1.375779 23 H 3.814192 4.888356 3.404855 4.306921 2.161970 21 22 23 21 H 0.000000 22 C 2.162044 0.000000 23 H 2.517213 1.101941 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): 1.2147283 0.8758645 0.6730748 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 470.0584778218 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000082 0.000000 0.000137 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) = -0.531915490114E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.20D-08 Max=5.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.32D-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. Calling FoFJK, ICntrl= 100127 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 8 -0.000693396 0.000000060 0.001926962 2 6 -0.001493178 -0.000068400 -0.000045234 3 8 0.000433652 0.000300885 0.000185236 4 6 -0.010091802 -0.002826358 -0.010216311 5 1 0.000722052 0.000109465 0.000917804 6 6 -0.010087750 0.002827544 -0.010215064 7 1 0.000721964 -0.000110030 0.000916699 8 6 -0.001488106 0.000069080 -0.000041362 9 8 0.000433506 -0.000299674 0.000183767 10 6 0.000226528 -0.000007493 0.000115552 11 1 -0.000063759 -0.000031084 -0.000399136 12 1 -0.000347246 0.000122617 0.000401632 13 6 0.000222997 0.000005806 0.000113004 14 1 -0.000064185 0.000030624 -0.000400072 15 1 -0.000348172 -0.000122266 0.000401937 16 6 0.012414862 0.003684259 0.007111455 17 1 0.000428847 0.000135228 0.000376733 18 6 -0.001237579 0.002701710 0.001115167 19 1 -0.000643386 -0.000208295 -0.000526429 20 6 -0.001241923 -0.002701130 0.001115322 21 1 -0.000643661 0.000208305 -0.000526610 22 6 0.012410773 -0.003685247 0.007112049 23 1 0.000428963 -0.000135606 0.000376898 ------------------------------------------------------------------- Cartesian Forces: Max 0.012414862 RMS 0.003611911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013803 at pt 19 Maximum DWI gradient std dev = 0.022430522 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 0.53052 # 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 8 0 -2.014336 0.000188 0.286692 2 6 0 -1.364785 1.139749 -0.230515 3 8 0 -1.819610 2.219771 0.106126 4 6 0 -0.266697 0.688964 -1.130144 5 1 0 0.172435 1.363066 -1.868204 6 6 0 -0.266850 -0.689109 -1.130079 7 1 0 0.172190 -1.363384 -1.868035 8 6 0 -1.365081 -1.139568 -0.230462 9 8 0 -1.820199 -2.219454 0.106217 10 6 0 1.030833 -0.760843 1.446751 11 1 0 0.016418 -1.147092 1.736511 12 1 0 1.743754 -1.125914 2.240286 13 6 0 1.031144 0.761015 1.446637 14 1 0 0.016940 1.147721 1.736523 15 1 0 1.744375 1.125918 2.239971 16 6 0 1.485461 1.368370 0.167908 17 1 0 1.291763 2.446790 0.052043 18 6 0 2.364975 0.711013 -0.649871 19 1 0 2.952085 1.246161 -1.410346 20 6 0 2.364838 -0.711609 -0.649688 21 1 0 2.951886 -1.247067 -1.409994 22 6 0 1.485146 -1.368587 0.168203 23 1 0 1.291234 -2.446994 0.052580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409971 0.000000 3 O 2.235413 1.219279 0.000000 4 C 2.352888 1.489408 2.506646 0.000000 5 H 3.359015 2.257198 2.932604 1.091780 0.000000 6 C 2.352887 2.315037 3.521484 1.378074 2.224685 7 H 3.359028 3.362950 4.550118 2.224688 2.726450 8 C 1.409973 2.279317 3.406618 2.315039 3.362935 9 O 2.235413 3.406617 4.439225 3.521485 4.550097 10 C 3.346335 3.487758 4.336631 3.228918 4.029487 11 H 2.746305 3.317613 4.167124 3.415987 4.395362 12 H 4.382679 4.571772 5.333462 4.323828 5.054083 13 C 3.346532 2.949026 3.471562 2.886067 3.476782 14 H 2.746802 2.403844 2.679627 2.916965 3.614500 15 H 4.382975 3.971192 4.295556 3.948799 4.405035 16 C 3.759603 2.887025 3.413532 2.283985 2.422770 17 H 4.119613 2.974128 3.120113 2.629888 2.472792 18 C 4.534400 3.777668 4.512054 2.675227 2.591667 19 H 5.394231 4.476460 5.100655 3.278649 2.819531 20 C 4.534383 4.184892 5.164674 3.019507 3.255102 21 H 5.394233 5.071657 6.089726 3.766405 3.840325 22 C 3.759516 3.817438 4.878686 2.998028 3.651313 23 H 4.119503 4.472058 5.608825 3.695973 4.411086 6 7 8 9 10 6 C 0.000000 7 H 1.091779 0.000000 8 C 1.489407 2.257197 0.000000 9 O 2.506647 2.932599 1.219279 0.000000 10 C 2.886032 3.476799 2.949047 3.471738 0.000000 11 H 2.916732 3.614388 2.403660 2.679736 1.123471 12 H 3.948757 4.405054 3.971100 4.295561 1.127488 13 C 3.229104 4.029630 3.488090 4.337059 1.521858 14 H 3.416414 4.395746 3.318238 4.167835 2.180496 15 H 4.323955 5.054117 4.572109 5.333911 2.167535 16 C 2.998097 3.651332 3.817597 4.878902 2.525011 17 H 3.696018 4.411073 4.472202 5.609017 3.507450 18 C 3.019510 3.255050 4.184957 5.164783 2.888273 19 H 3.766347 3.840186 5.071662 6.089758 3.985258 20 C 2.675269 2.591696 3.777724 4.512153 2.485367 21 H 3.278709 2.819582 4.476501 5.100709 3.476759 22 C 2.284013 2.422838 2.887071 3.413667 1.486754 23 H 2.629918 2.472899 2.974136 3.120203 2.203322 11 12 13 14 15 11 H 0.000000 12 H 1.799424 0.000000 13 C 2.180497 2.167531 0.000000 14 H 2.294813 2.899152 1.123470 0.000000 15 H 2.899289 2.251832 1.127489 1.799435 0.000000 16 C 3.308498 3.253140 1.486753 2.160045 2.102205 17 H 4.168923 4.213895 2.203327 2.479964 2.595494 18 C 3.829241 3.480405 2.485347 3.376219 2.984707 19 H 4.924278 4.518176 3.476742 4.304364 3.846796 20 C 3.376191 2.984852 2.888241 3.829326 3.480174 21 H 4.304354 3.846921 3.985220 4.924377 4.517896 22 C 2.160049 2.102212 2.525018 3.308634 3.252995 23 H 2.480025 2.595397 3.507473 4.169109 4.213753 16 17 18 19 20 16 C 0.000000 17 H 1.101786 0.000000 18 C 1.369096 2.158098 0.000000 19 H 2.157963 2.517293 1.099730 0.000000 20 C 2.401683 3.408725 1.422622 2.180901 0.000000 21 H 3.388316 4.305594 2.180901 2.493228 1.099730 22 C 2.736957 3.822040 2.401682 3.388309 1.369096 23 H 3.822045 4.893784 3.408719 4.305575 2.158093 21 22 23 21 H 0.000000 22 C 2.157962 0.000000 23 H 2.517283 1.101786 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): 1.2114694 0.8729081 0.6716724 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 469.7374820173 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000083 0.000000 0.000161 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) = -0.557885270060E-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 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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.28D-06 Max=6.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.55D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.05D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.61D-09 Max=9.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000764771 0.000000017 0.002654581 2 6 -0.002269013 -0.000160700 -0.000586108 3 8 0.000547280 0.000451172 0.000377854 4 6 -0.011754885 -0.002549114 -0.011952745 5 1 0.000706461 0.000143356 0.000885685 6 6 -0.011751699 0.002550219 -0.011952107 7 1 0.000706151 -0.000143404 0.000885403 8 6 -0.002265413 0.000161346 -0.000582994 9 8 0.000547268 -0.000450618 0.000377027 10 6 0.000568453 -0.000031809 0.000444977 11 1 -0.000086182 -0.000019398 -0.000535943 12 1 -0.000477625 0.000145120 0.000568849 13 6 0.000565174 0.000030473 0.000443411 14 1 -0.000086824 0.000018898 -0.000536629 15 1 -0.000478453 -0.000144658 0.000569201 16 6 0.014235398 0.004336876 0.008485618 17 1 0.000721645 0.000241325 0.000577145 18 6 -0.001095919 0.002540964 0.001008599 19 1 -0.000710266 -0.000219048 -0.000601997 20 6 -0.001099004 -0.002540556 0.001008396 21 1 -0.000710474 0.000218980 -0.000602180 22 6 0.014231168 -0.004338025 0.008486704 23 1 0.000721531 -0.000241418 0.000577253 ------------------------------------------------------------------- Cartesian Forces: Max 0.014235398 RMS 0.004184447 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 = 0.000010283 at pt 45 Maximum DWI gradient std dev = 0.014079402 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.79574 # 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 8 0 -2.014940 0.000188 0.289095 2 6 0 -1.367650 1.139553 -0.231511 3 8 0 -1.819139 2.220184 0.106522 4 6 0 -0.280040 0.685861 -1.143416 5 1 0 0.182381 1.367230 -1.859723 6 6 0 -0.280190 -0.686005 -1.143351 7 1 0 0.182131 -1.367548 -1.859556 8 6 0 -1.367943 -1.139371 -0.231455 9 8 0 -1.819727 -2.219868 0.106612 10 6 0 1.031629 -0.760868 1.447446 11 1 0 0.014992 -1.147211 1.729048 12 1 0 1.737148 -1.124181 2.248750 13 6 0 1.031936 0.761038 1.447330 14 1 0 0.015505 1.147834 1.729052 15 1 0 1.737758 1.124191 2.248441 16 6 0 1.501551 1.373105 0.177384 17 1 0 1.302912 2.450407 0.060611 18 6 0 2.363722 0.713869 -0.648715 19 1 0 2.943234 1.243699 -1.418721 20 6 0 2.363583 -0.714465 -0.648532 21 1 0 2.943032 -1.244606 -1.418371 22 6 0 1.501231 -1.373322 0.177680 23 1 0 1.302381 -2.450613 0.061148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410024 0.000000 3 O 2.236080 1.218964 0.000000 4 C 2.352045 1.490068 2.507054 0.000000 5 H 3.363696 2.259537 2.932530 1.091418 0.000000 6 C 2.352046 2.312289 3.518022 1.371866 2.223271 7 H 3.363707 3.367180 4.554378 2.223274 2.734778 8 C 1.410026 2.278924 3.406526 2.312289 3.367167 9 O 2.236081 3.406524 4.440052 3.518021 4.554359 10 C 3.347023 3.490993 4.337237 3.244390 4.023356 11 H 2.740550 3.314330 4.163650 3.420270 4.385170 12 H 4.379796 4.573397 5.331144 4.341899 5.050147 13 C 3.347216 2.952931 3.472104 2.904978 3.467826 14 H 2.741035 2.399374 2.673660 2.924352 3.599346 15 H 4.380087 3.974161 4.294244 3.970936 4.399463 16 C 3.776651 2.907586 3.427761 2.321827 2.426942 17 H 4.130850 2.989244 3.130864 2.658767 2.473165 18 C 4.534481 3.778678 4.509512 2.689794 2.579083 19 H 5.389475 4.472587 5.095103 3.282753 2.798580 20 C 4.534461 4.187289 5.165020 3.032254 3.249320 21 H 5.389475 5.067034 6.083448 3.767027 3.825921 22 C 3.776560 3.835682 4.893180 3.026294 3.660738 23 H 4.130739 4.483749 5.618032 3.713825 4.418152 6 7 8 9 10 6 C 0.000000 7 H 1.091417 0.000000 8 C 1.490068 2.259537 0.000000 9 O 2.507054 2.932525 1.218964 0.000000 10 C 2.904944 3.467848 2.952951 3.472283 0.000000 11 H 2.924127 3.599244 2.399196 2.673777 1.123438 12 H 3.970894 4.399486 3.974070 4.294257 1.127760 13 C 3.244570 4.023498 3.491317 4.337662 1.521905 14 H 3.420686 4.385546 3.314939 4.164349 2.180585 15 H 4.342024 5.050185 4.573727 5.331591 2.166485 16 C 3.026363 3.660761 3.835841 4.893399 2.527394 17 H 3.713868 4.418141 4.483891 5.618226 3.508446 18 C 3.032257 3.249273 4.187354 5.165131 2.888462 19 H 3.766968 3.825786 5.067037 6.083481 3.985904 20 C 2.689831 2.579114 3.778728 4.509608 2.483823 21 H 3.282808 2.798631 4.472622 5.095153 3.478559 22 C 2.321850 2.427012 2.907625 3.427894 1.485911 23 H 2.658795 2.473276 2.989248 3.130954 2.202355 11 12 13 14 15 11 H 0.000000 12 H 1.799011 0.000000 13 C 2.180586 2.166482 0.000000 14 H 2.295045 2.897618 1.123437 0.000000 15 H 2.897751 2.248372 1.127760 1.799022 0.000000 16 C 3.312026 3.253075 1.485910 2.160267 2.099292 17 H 4.169566 4.213573 2.202360 2.477460 2.595099 18 C 3.825429 3.488026 2.483804 3.369899 2.992274 19 H 4.919299 4.529000 3.478544 4.299913 3.862062 20 C 3.369872 2.992412 2.888430 3.825510 3.487802 21 H 4.299901 3.862180 3.985867 4.919395 4.528730 22 C 2.160272 2.099300 2.527398 3.312154 3.252932 23 H 2.477522 2.595004 3.508466 4.169744 4.213434 16 17 18 19 20 16 C 0.000000 17 H 1.101669 0.000000 18 C 1.363953 2.155000 0.000000 19 H 2.154703 2.516987 1.099756 0.000000 20 C 2.404825 3.412378 1.428334 2.182566 0.000000 21 H 3.387729 4.304707 2.182566 2.488305 1.099756 22 C 2.746427 3.830658 2.404826 3.387723 1.363953 23 H 3.830665 4.901020 3.412374 4.304689 2.154995 21 22 23 21 H 0.000000 22 C 2.154701 0.000000 23 H 2.516975 1.101669 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): 1.2078907 0.8696454 0.6701357 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 469.3710289029 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000085 0.000000 0.000184 Rot= 1.000000 0.000000 0.000039 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) = -0.585926731239E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.88D-06 Max=5.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=9.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.32D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.41D-09 Max=7.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000690122 0.000000002 0.003143217 2 6 -0.002946388 -0.000224097 -0.001247733 3 8 0.000607858 0.000536815 0.000566336 4 6 -0.011995348 -0.001907442 -0.012246762 5 1 0.000541572 0.000133048 0.000720653 6 6 -0.011993170 0.001908833 -0.012246241 7 1 0.000541330 -0.000133063 0.000720469 8 6 -0.002943742 0.000224762 -0.001245214 9 8 0.000607900 -0.000536752 0.000566015 10 6 0.000947861 -0.000056919 0.000837622 11 1 -0.000092844 0.000002257 -0.000624702 12 1 -0.000568364 0.000141810 0.000681138 13 6 0.000944739 0.000055944 0.000836551 14 1 -0.000093486 -0.000002775 -0.000625246 15 1 -0.000569128 -0.000141269 0.000681511 16 6 0.014350979 0.004357269 0.008832736 17 1 0.000995292 0.000321385 0.000745414 18 6 -0.000808824 0.002029324 0.000746667 19 1 -0.000683466 -0.000202559 -0.000583922 20 6 -0.000811271 -0.002029278 0.000746362 21 1 -0.000683637 0.000202481 -0.000584105 22 6 0.014347224 -0.004358331 0.008833738 23 1 0.000995037 -0.000321445 0.000745496 ------------------------------------------------------------------- Cartesian Forces: Max 0.014350979 RMS 0.004267483 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= -0.0029910309 Current lowest Hessian eigenvalue = 0.0000004359 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006453 at pt 45 Maximum DWI gradient std dev = 0.010407312 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 1.06095 # 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 8 0 -2.015457 0.000188 0.291837 2 6 0 -1.371229 1.139303 -0.233248 3 8 0 -1.818632 2.220647 0.107064 4 6 0 -0.293311 0.683586 -1.156709 5 1 0 0.189620 1.370730 -1.853222 6 6 0 -0.293459 -0.683728 -1.156644 7 1 0 0.189366 -1.371047 -1.853055 8 6 0 -1.371519 -1.139121 -0.233190 9 8 0 -1.819220 -2.220330 0.107154 10 6 0 1.032853 -0.760912 1.448573 11 1 0 0.013491 -1.147057 1.720599 12 1 0 1.729584 -1.122621 2.258501 13 6 0 1.033158 0.761081 1.448457 14 1 0 0.013996 1.147672 1.720596 15 1 0 1.730185 1.122639 2.258197 16 6 0 1.517363 1.377717 0.187027 17 1 0 1.317515 2.454826 0.071248 18 6 0 2.362831 0.716068 -0.647902 19 1 0 2.934934 1.241460 -1.426500 20 6 0 2.362689 -0.716664 -0.647719 21 1 0 2.934731 -1.242368 -1.426153 22 6 0 1.517039 -1.377936 0.187324 23 1 0 1.316980 -2.455032 0.071786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410081 0.000000 3 O 2.236810 1.218723 0.000000 4 C 2.351830 1.490761 2.507246 0.000000 5 H 3.367792 2.261443 2.932261 1.091109 0.000000 6 C 2.351832 2.310345 3.515466 1.367314 2.222472 7 H 3.367802 3.370622 4.557893 2.222475 2.741777 8 C 1.410082 2.278424 3.406423 2.310343 3.370610 9 O 2.236810 3.406422 4.440977 3.515463 4.557875 10 C 3.348060 3.495563 4.338238 3.260795 4.019551 11 H 2.733891 3.310953 4.159519 3.424074 4.375210 12 H 4.376505 4.576042 5.328785 4.360980 5.049213 13 C 3.348250 2.958422 3.473092 2.924451 3.461836 14 H 2.734365 2.395084 2.667074 2.930649 3.585077 15 H 4.376791 3.978234 4.292679 3.993606 4.397573 16 C 3.793334 2.928726 3.441771 2.359234 2.434248 17 H 4.145191 3.008764 3.145081 2.690711 2.480120 18 C 4.534864 3.780777 4.507589 2.704631 2.569868 19 H 5.385147 4.469601 5.089893 3.287184 2.781286 20 C 4.534843 4.190292 5.165359 3.045342 3.245409 21 H 5.385145 5.063267 6.077638 3.768574 3.813961 22 C 3.793241 3.854279 4.907437 3.055105 3.671652 23 H 4.145077 4.498751 5.629856 3.735393 4.428662 6 7 8 9 10 6 C 0.000000 7 H 1.091108 0.000000 8 C 1.490760 2.261442 0.000000 9 O 2.507245 2.932256 1.218722 0.000000 10 C 2.924417 3.461862 2.958442 3.473273 0.000000 11 H 2.930430 3.584984 2.394913 2.667199 1.123479 12 H 3.993563 4.397600 3.978145 4.292699 1.127940 13 C 3.260971 4.019694 3.495880 4.338660 1.521994 14 H 3.424481 4.375579 3.311549 4.160206 2.180542 15 H 4.361105 5.049256 4.576367 5.329231 2.165532 16 C 3.055173 3.671677 3.854438 4.907658 2.529819 17 H 3.735435 4.428653 4.498893 5.630051 3.509848 18 C 3.045344 3.245365 4.190356 5.165471 2.888861 19 H 3.768514 3.813829 5.063270 6.077670 3.986660 20 C 2.704664 2.569900 3.780822 4.507683 2.482914 21 H 3.287236 2.781336 4.469632 5.089940 3.480372 22 C 2.359253 2.434320 2.928760 3.441901 1.485228 23 H 2.690738 2.480232 3.008764 3.145169 2.201434 11 12 13 14 15 11 H 0.000000 12 H 1.798585 0.000000 13 C 2.180544 2.165529 0.000000 14 H 2.294729 2.896000 1.123478 0.000000 15 H 2.896129 2.245260 1.127941 1.798596 0.000000 16 C 3.314808 3.253880 1.485227 2.159831 2.097643 17 H 4.170659 4.213313 2.201439 2.475513 2.593794 18 C 3.821050 3.496993 2.482897 3.363494 3.001825 19 H 4.913662 4.541033 3.480358 4.294752 3.878470 20 C 3.363465 3.001956 2.888830 3.821129 3.496777 21 H 4.294738 3.878581 3.986624 4.913758 4.540773 22 C 2.159837 2.097650 2.529820 3.314930 3.253739 23 H 2.475574 2.593701 3.509866 4.170830 4.213177 16 17 18 19 20 16 C 0.000000 17 H 1.101593 0.000000 18 C 1.360037 2.152473 0.000000 19 H 2.152102 2.516257 1.099798 0.000000 20 C 2.407864 3.415795 1.432732 2.183625 0.000000 21 H 3.387643 4.304282 2.183625 2.483829 1.099798 22 C 2.755652 3.839706 2.407866 3.387638 1.360037 23 H 3.839713 4.909858 3.415791 4.304265 2.152468 21 22 23 21 H 0.000000 22 C 2.152100 0.000000 23 H 2.516246 1.101594 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): 1.2040767 0.8661036 0.6684896 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 468.9656925857 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000090 0.000000 0.000202 Rot= 1.000000 0.000000 0.000045 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) = -0.613653503003E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.32D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.87D-08 Max=2.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=5.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000535324 -0.000000007 0.003366985 2 6 -0.003449693 -0.000248200 -0.001864477 3 8 0.000611661 0.000555108 0.000711801 4 6 -0.011462886 -0.001313688 -0.011683648 5 1 0.000331622 0.000105783 0.000507757 6 6 -0.011461466 0.001315247 -0.011683276 7 1 0.000331415 -0.000105755 0.000507610 8 6 -0.003447715 0.000248872 -0.001862466 9 8 0.000611762 -0.000555361 0.000711878 10 6 0.001291379 -0.000071220 0.001200383 11 1 -0.000083794 0.000026363 -0.000665675 12 1 -0.000613705 0.000118306 0.000731373 13 6 0.001288401 0.000070543 0.001199609 14 1 -0.000084416 -0.000026858 -0.000666128 15 1 -0.000614403 -0.000117728 0.000731734 16 6 0.013593758 0.003967078 0.008549215 17 1 0.001205073 0.000361558 0.000862824 18 6 -0.000547908 0.001488370 0.000480439 19 1 -0.000604522 -0.000171491 -0.000514349 20 6 -0.000549864 -0.001488587 0.000479981 21 1 -0.000604680 0.000171422 -0.000514534 22 6 0.013590557 -0.003968140 0.008550066 23 1 0.001204748 -0.000361617 0.000862896 ------------------------------------------------------------------- Cartesian Forces: Max 0.013593758 RMS 0.004086831 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 = 0.000003616 at pt 34 Maximum DWI gradient std dev = 0.008151602 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.32617 # 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 8 0 -2.015860 0.000188 0.294829 2 6 0 -1.375498 1.139026 -0.235735 3 8 0 -1.818117 2.221131 0.107741 4 6 0 -0.306460 0.681918 -1.169870 5 1 0 0.194125 1.373572 -1.848839 6 6 0 -0.306607 -0.682058 -1.169804 7 1 0 0.193867 -1.373888 -1.848674 8 6 0 -1.375786 -1.138843 -0.235675 9 8 0 -1.818705 -2.220815 0.107831 10 6 0 1.034525 -0.760965 1.450145 11 1 0 0.012041 -1.146611 1.711367 12 1 0 1.721294 -1.121393 2.269229 13 6 0 1.034826 0.761134 1.450028 14 1 0 0.012537 1.147221 1.711358 15 1 0 1.721887 1.121419 2.268930 16 6 0 1.532897 1.382031 0.196718 17 1 0 1.335377 2.459836 0.083800 18 6 0 2.362204 0.717738 -0.647374 19 1 0 2.927375 1.239511 -1.433506 20 6 0 2.362060 -0.718335 -0.647192 21 1 0 2.927169 -1.240420 -1.433161 22 6 0 1.532570 -1.382251 0.197017 23 1 0 1.334837 -2.460043 0.084339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410147 0.000000 3 O 2.237564 1.218540 0.000000 4 C 2.352052 1.491441 2.507304 0.000000 5 H 3.371280 2.262925 2.931839 1.090857 0.000000 6 C 2.352054 2.308974 3.513587 1.363976 2.222034 7 H 3.371289 3.373309 4.560680 2.222036 2.747460 8 C 1.410149 2.277869 3.406320 2.308971 3.373299 9 O 2.237564 3.406318 4.441946 3.513583 4.560664 10 C 3.349472 3.501481 4.339645 3.277901 4.018186 11 H 2.726557 3.307659 4.154851 3.427315 4.365723 12 H 4.372931 4.579789 5.326531 4.380768 5.051295 13 C 3.349658 2.965512 3.474566 2.944348 3.458956 14 H 2.727019 2.391209 2.660107 2.935940 3.572004 15 H 4.373212 3.983397 4.290889 4.016553 4.399280 16 C 3.809566 2.950395 3.455619 2.396030 2.444727 17 H 4.162354 3.032405 3.162606 2.725492 2.493495 18 C 4.535424 3.783827 4.506159 2.719569 2.564021 19 H 5.381323 4.467601 5.085146 3.292127 2.767874 20 C 4.535401 4.193855 5.165681 3.058578 3.243451 21 H 5.381319 5.060487 6.072433 3.771082 3.804637 22 C 3.809470 3.873109 4.921325 3.084024 3.683954 23 H 4.162237 4.516819 5.644028 3.760162 4.442410 6 7 8 9 10 6 C 0.000000 7 H 1.090856 0.000000 8 C 1.491440 2.262924 0.000000 9 O 2.507303 2.931833 1.218539 0.000000 10 C 2.944316 3.458987 2.965532 3.474750 0.000000 11 H 2.935727 3.571919 2.391045 2.660239 1.123580 12 H 4.016509 4.399308 3.983309 4.290917 1.128033 13 C 3.278073 4.018329 3.501792 4.340063 1.522099 14 H 3.427712 4.366085 3.308241 4.155528 2.180336 15 H 4.380892 5.051343 4.580110 5.326976 2.164774 16 C 3.084092 3.683982 3.873268 4.921548 2.532170 17 H 3.760203 4.442402 4.516963 5.644227 3.511548 18 C 3.058580 3.243410 4.193919 5.165794 2.889443 19 H 3.771021 3.804508 5.060490 6.072466 3.987509 20 C 2.719600 2.564053 3.783869 4.506252 2.482537 21 H 3.292177 2.767924 4.467629 5.085189 3.482159 22 C 2.396047 2.444800 2.950424 3.455747 1.484714 23 H 2.725517 2.493609 3.032401 3.162691 2.200563 11 12 13 14 15 11 H 0.000000 12 H 1.798163 0.000000 13 C 2.180339 2.164772 0.000000 14 H 2.293832 2.894422 1.123580 0.000000 15 H 2.894548 2.242813 1.128034 1.798174 0.000000 16 C 3.316804 3.255446 1.484713 2.158881 2.097069 17 H 4.172127 4.213102 2.200567 2.474229 2.591436 18 C 3.816113 3.507099 2.482521 3.356935 3.012938 19 H 4.907440 4.553981 3.482147 4.288936 3.895533 20 C 3.356905 3.013063 2.889413 3.816191 3.506891 21 H 4.288919 3.895638 3.987475 4.907536 4.553731 22 C 2.158886 2.097076 2.532170 3.316920 3.255308 23 H 2.474290 2.591346 3.511565 4.172292 4.212970 16 17 18 19 20 16 C 0.000000 17 H 1.101557 0.000000 18 C 1.357028 2.150324 0.000000 19 H 2.150002 2.515128 1.099849 0.000000 20 C 2.410649 3.418946 1.436073 2.184268 0.000000 21 H 3.387882 4.304284 2.184268 2.479930 1.099849 22 C 2.764282 3.848809 2.410652 3.387878 1.357029 23 H 3.848816 4.919878 3.418944 4.304268 2.150319 21 22 23 21 H 0.000000 22 C 2.150000 0.000000 23 H 2.515116 1.101558 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): 1.2001234 0.8623193 0.6667588 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 468.5300277043 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000102 0.000000 0.000216 Rot= 1.000000 0.000000 0.000050 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) = -0.639879249057E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.91D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000366508 -0.000000022 0.003341893 2 6 -0.003752056 -0.000238027 -0.002326529 3 8 0.000558379 0.000520264 0.000794060 4 6 -0.010593888 -0.000884234 -0.010706754 5 1 0.000140082 0.000076333 0.000304693 6 6 -0.010593026 0.000885878 -0.010706549 7 1 0.000139899 -0.000076272 0.000304551 8 6 -0.003750574 0.000238693 -0.002324955 9 8 0.000558559 -0.000520692 0.000794447 10 6 0.001565582 -0.000072301 0.001482022 11 1 -0.000061901 0.000046918 -0.000665263 12 1 -0.000616239 0.000085470 0.000728301 13 6 0.001562756 0.000071859 0.001481427 14 1 -0.000062488 -0.000047374 -0.000665652 15 1 -0.000616879 -0.000084887 0.000728633 16 6 0.012477381 0.003383848 0.007952787 17 1 0.001332823 0.000361806 0.000926131 18 6 -0.000359068 0.001048582 0.000264584 19 1 -0.000504614 -0.000135306 -0.000425639 20 6 -0.000360657 -0.001048986 0.000263991 21 1 -0.000504769 0.000135251 -0.000425825 22 6 0.012474730 -0.003384925 0.007953446 23 1 0.001332478 -0.000361875 0.000926199 ------------------------------------------------------------------- Cartesian Forces: Max 0.012477381 RMS 0.003788040 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 = 0.000001818 at pt 34 Maximum DWI gradient std dev = 0.006451908 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.59140 # 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 8 0 -2.016154 0.000188 0.297949 2 6 0 -1.380380 1.138745 -0.238900 3 8 0 -1.817638 2.221611 0.108522 4 6 0 -0.319479 0.680672 -1.182797 5 1 0 0.196118 1.375802 -1.846496 6 6 0 -0.319625 -0.680810 -1.182731 7 1 0 0.195857 -1.376118 -1.846333 8 6 0 -1.380667 -1.138561 -0.238837 9 8 0 -1.818226 -2.221295 0.108613 10 6 0 1.036647 -0.761014 1.452142 11 1 0 0.010791 -1.145902 1.701621 12 1 0 1.712595 -1.120579 2.280576 13 6 0 1.036944 0.761182 1.452023 14 1 0 0.011278 1.146506 1.701608 15 1 0 1.713179 1.120614 2.280282 16 6 0 1.548173 1.385934 0.206388 17 1 0 1.356043 2.465173 0.097989 18 6 0 2.361765 0.719005 -0.647078 19 1 0 2.920668 1.237889 -1.439651 20 6 0 2.361619 -0.719602 -0.646897 21 1 0 2.920459 -1.238799 -1.439309 22 6 0 1.547843 -1.386155 0.206687 23 1 0 1.355498 -2.465381 0.098529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410223 0.000000 3 O 2.238306 1.218398 0.000000 4 C 2.352525 1.492074 2.507285 0.000000 5 H 3.374183 2.264047 2.931331 1.090662 0.000000 6 C 2.352527 2.307986 3.512182 1.361482 2.221762 7 H 3.374190 3.375338 4.562814 2.221764 2.751920 8 C 1.410225 2.277306 3.406224 2.307984 3.375329 9 O 2.238306 3.406222 4.442906 3.512178 4.562800 10 C 3.351296 3.508664 4.341464 3.295518 4.019140 11 H 2.718883 3.304632 4.149851 3.430061 4.356889 12 H 4.369267 4.584626 5.324527 4.400997 5.056119 13 C 3.351479 2.974094 3.476563 2.964565 3.459043 14 H 2.719335 2.387957 2.653056 2.940440 3.560307 15 H 4.369545 3.989575 4.288986 4.039574 4.404190 16 C 3.825324 2.972509 3.469383 2.432150 2.458147 17 H 4.181848 3.059562 3.183031 2.762649 2.512603 18 C 4.536073 3.787670 4.505127 2.734508 2.561253 19 H 5.378045 4.466615 5.080954 3.297729 2.758209 20 C 4.536048 4.197913 5.166002 3.071847 3.243324 21 H 5.378040 5.058747 6.067931 3.774568 3.797891 22 C 3.825226 3.892064 4.934782 3.112769 3.697449 23 H 4.181727 4.537468 5.660105 3.787479 4.458921 6 7 8 9 10 6 C 0.000000 7 H 1.090662 0.000000 8 C 1.492073 2.264046 0.000000 9 O 2.507284 2.931326 1.218398 0.000000 10 C 2.964533 3.459077 2.974114 3.476750 0.000000 11 H 2.940234 3.560229 2.387800 2.653196 1.123726 12 H 4.039530 4.404222 3.989490 4.289020 1.128049 13 C 3.295686 4.019282 3.508971 4.341879 1.522195 14 H 3.430450 4.357245 3.305203 4.150518 2.179965 15 H 4.401122 5.056173 4.584944 5.324971 2.164263 16 C 3.112836 3.697479 3.892223 4.935008 2.534353 17 H 3.787520 4.458916 4.537613 5.660307 3.513406 18 C 3.071849 3.243286 4.197977 5.166116 2.890176 19 H 3.774508 3.797764 5.058750 6.067964 3.988434 20 C 2.734537 2.561286 3.787710 4.505218 2.482585 21 H 3.297776 2.758257 4.466639 5.080994 3.483894 22 C 2.432165 2.458222 2.972535 3.469510 1.484345 23 H 2.762672 2.512718 3.059553 3.183113 2.199727 11 12 13 14 15 11 H 0.000000 12 H 1.797767 0.000000 13 C 2.179967 2.164261 0.000000 14 H 2.292408 2.892984 1.123725 0.000000 15 H 2.893106 2.241192 1.128050 1.797777 0.000000 16 C 3.318050 3.257590 1.484344 2.157558 2.097298 17 H 4.173871 4.212888 2.199732 2.473635 2.588009 18 C 3.810688 3.518045 2.482570 3.350205 3.025126 19 H 4.900758 4.567482 3.483883 4.282570 3.912759 20 C 3.350173 3.025245 2.890147 3.810766 3.517846 21 H 4.282551 3.912858 3.988402 4.900854 4.567243 22 C 2.157563 2.097305 2.534351 3.318161 3.257456 23 H 2.473695 2.587922 3.513421 4.174028 4.212759 16 17 18 19 20 16 C 0.000000 17 H 1.101554 0.000000 18 C 1.354670 2.148419 0.000000 19 H 2.148279 2.513685 1.099902 0.000000 20 C 2.413104 3.421816 1.438607 2.184666 0.000000 21 H 3.388319 4.304659 2.184665 2.476687 1.099902 22 C 2.772089 3.857633 2.413106 3.388316 1.354670 23 H 3.857639 4.930554 3.421814 4.304644 2.148414 21 22 23 21 H 0.000000 22 C 2.148277 0.000000 23 H 2.513673 1.101555 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): 1.1961157 0.8583275 0.6649612 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 468.0721286080 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000121 0.000000 0.000226 Rot= 1.000000 0.000000 0.000053 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) = -0.664119615793E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.56D-07 Max=9.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000234062 -0.000000044 0.003116810 2 6 -0.003863613 -0.000205638 -0.002592227 3 8 0.000453418 0.000453086 0.000811234 4 6 -0.009638171 -0.000602055 -0.009603253 5 1 -0.000008333 0.000050597 0.000139006 6 6 -0.009637707 0.000603716 -0.009603218 7 1 -0.000008498 -0.000050513 0.000138857 8 6 -0.003862512 0.000206289 -0.002591033 9 8 0.000453697 -0.000453583 0.000811861 10 6 0.001767156 -0.000063715 0.001669391 11 1 -0.000031606 0.000060546 -0.000633495 12 1 -0.000584659 0.000053712 0.000688798 13 6 0.001764497 0.000063445 0.001668910 14 1 -0.000032147 -0.000060962 -0.000633839 15 1 -0.000585250 -0.000053149 0.000689092 16 6 0.011281431 0.002767132 0.007248893 17 1 0.001381693 0.000331344 0.000941918 18 6 -0.000232103 0.000729740 0.000109576 19 1 -0.000405144 -0.000100606 -0.000338666 20 6 -0.000233424 -0.000730264 0.000108883 21 1 -0.000405303 0.000100564 -0.000338851 22 6 0.011279284 -0.002768217 0.007249375 23 1 0.001381356 -0.000331427 0.000941978 ------------------------------------------------------------------- Cartesian Forces: Max 0.011281431 RMS 0.003453704 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 = 0.000000761 at pt 34 Maximum DWI gradient std dev = 0.005243802 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.85665 # 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 8 0 -2.016374 0.000188 0.301057 2 6 0 -1.385767 1.138482 -0.242611 3 8 0 -1.817248 2.222064 0.109368 4 6 0 -0.332391 0.679713 -1.195447 5 1 0 0.195943 1.377493 -1.845983 6 6 0 -0.332536 -0.679849 -1.195381 7 1 0 0.195679 -1.377807 -1.845822 8 6 0 -1.386052 -1.138297 -0.242547 9 8 0 -1.817836 -2.221749 0.109460 10 6 0 1.039218 -0.761048 1.454527 11 1 0 0.009893 -1.144993 1.691652 12 1 0 1.703823 -1.120167 2.292221 13 6 0 1.039511 0.761215 1.454408 14 1 0 0.010370 1.145590 1.691633 15 1 0 1.704398 1.120211 2.291933 16 6 0 1.563228 1.389381 0.216008 17 1 0 1.378922 2.470577 0.113473 18 6 0 2.361464 0.719972 -0.646961 19 1 0 2.914828 1.236598 -1.444945 20 6 0 2.361317 -0.720570 -0.646781 21 1 0 2.914617 -1.237509 -1.444607 22 6 0 1.562895 -1.389604 0.216308 23 1 0 1.378372 -2.470787 0.114015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410302 0.000000 3 O 2.239002 1.218284 0.000000 4 C 2.353100 1.492638 2.507228 0.000000 5 H 3.376551 2.264892 2.930808 1.090519 0.000000 6 C 2.353102 2.307248 3.511102 1.359562 2.221538 7 H 3.376557 3.376829 4.564397 2.221539 2.755301 8 C 1.410304 2.276779 3.406141 2.307246 3.376821 9 O 2.239002 3.406140 4.443813 3.511098 4.564385 10 C 3.353597 3.516965 4.343709 3.313528 4.022168 11 H 2.711263 3.302044 4.144772 3.432499 4.348840 12 H 4.365752 4.590472 5.322903 4.421489 5.063274 13 C 3.353776 2.983987 3.479121 2.985045 3.461790 14 H 2.711704 2.385487 2.646232 2.944445 3.550062 15 H 4.366025 3.996669 4.287150 4.062557 4.411800 16 C 3.840656 2.994972 3.483153 2.467632 2.474150 17 H 4.203099 3.089463 3.205819 2.801617 2.536482 18 C 4.536771 3.792149 4.504437 2.749421 2.561146 19 H 5.375312 4.466582 5.077359 3.304058 2.751911 20 C 4.536746 4.202388 5.166358 3.085108 3.244811 21 H 5.375305 5.058006 6.064159 3.779005 3.793484 22 C 3.840556 3.911066 4.947823 3.141216 3.711931 23 H 4.202975 4.560095 5.677575 3.816681 4.477610 6 7 8 9 10 6 C 0.000000 7 H 1.090518 0.000000 8 C 1.492637 2.264891 0.000000 9 O 2.507226 2.930803 1.218283 0.000000 10 C 2.985015 3.461828 2.984009 3.479311 0.000000 11 H 2.944245 3.549991 2.385337 2.646380 1.123900 12 H 4.062513 4.411834 3.996587 4.287192 1.128006 13 C 3.313694 4.022312 3.517266 4.344122 1.522263 14 H 3.432880 4.349191 3.302603 4.145429 2.179453 15 H 4.421615 5.063333 4.590787 5.323346 2.163989 16 C 3.141282 3.711962 3.911225 4.948050 2.536308 17 H 3.816723 4.477607 4.560242 5.677781 3.515285 18 C 3.085110 3.244776 4.202451 5.166473 2.891022 19 H 3.778944 3.793361 5.058009 6.064193 3.989416 20 C 2.749448 2.561180 3.792186 4.504526 2.482958 21 H 3.304103 2.751959 4.466603 5.077397 3.485558 22 C 2.467646 2.474227 2.994995 3.483278 1.484085 23 H 2.801639 2.536597 3.089451 3.205898 2.198910 11 12 13 14 15 11 H 0.000000 12 H 1.797415 0.000000 13 C 2.179456 2.163987 0.000000 14 H 2.290583 2.891737 1.123900 0.000000 15 H 2.891856 2.240378 1.128007 1.797424 0.000000 16 C 3.318648 3.260101 1.484084 2.155985 2.098057 17 H 4.175792 4.212594 2.198915 2.473684 2.583623 18 C 3.804877 3.529504 2.482944 3.343324 3.037931 19 H 4.893758 4.581189 3.485549 4.275778 3.929751 20 C 3.343291 3.038044 2.890995 3.804955 3.529314 21 H 4.275757 3.929844 3.989387 4.893854 4.580961 22 C 2.155989 2.098064 2.536306 3.318754 3.259971 23 H 2.473743 2.583540 3.515298 4.175942 4.212468 16 17 18 19 20 16 C 0.000000 17 H 1.101576 0.000000 18 C 1.352777 2.146688 0.000000 19 H 2.146842 2.512047 1.099951 0.000000 20 C 2.415211 3.424399 1.440542 2.184937 0.000000 21 H 3.388870 4.305331 2.184937 2.474107 1.099951 22 C 2.778985 3.865931 2.415214 3.388867 1.352777 23 H 3.865937 4.941364 3.424397 4.305317 2.146683 21 22 23 21 H 0.000000 22 C 2.146840 0.000000 23 H 2.512036 1.101576 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): 1.1921164 0.8541543 0.6631057 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 467.5981425286 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000145 0.000000 0.000234 Rot= 1.000000 0.000000 0.000054 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) = -0.686258539679E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=9.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.29D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=3.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000164674 -0.000000055 0.002756548 2 6 -0.003818240 -0.000163405 -0.002674102 3 8 0.000308428 0.000372018 0.000773720 4 6 -0.008718336 -0.000420785 -0.008531346 5 1 -0.000113157 0.000030133 0.000015631 6 6 -0.008718152 0.000422410 -0.008531466 7 1 -0.000113308 -0.000030035 0.000015473 8 6 -0.003817420 0.000164022 -0.002673233 9 8 0.000308819 -0.000372505 0.000774521 10 6 0.001909412 -0.000051131 0.001773136 11 1 0.000002377 0.000066649 -0.000581511 12 1 -0.000530244 0.000029114 0.000629957 13 6 0.001906930 0.000050973 0.001772722 14 1 0.000001889 -0.000067026 -0.000581819 15 1 -0.000530789 -0.000028588 0.000630211 16 6 0.010140847 0.002206930 0.006546771 17 1 0.001367260 0.000283033 0.000921069 18 6 -0.000144700 0.000510958 0.000012245 19 1 -0.000318515 -0.000071338 -0.000264034 20 6 -0.000145820 -0.000511550 0.000011495 21 1 -0.000318678 0.000071307 -0.000264214 22 6 0.010139125 -0.002207999 0.006547104 23 1 0.001366948 -0.000283128 0.000921121 ------------------------------------------------------------------- Cartesian Forces: Max 0.010140847 RMS 0.003125406 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.004508827 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 2.12193 # 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 8 0 -2.016578 0.000188 0.304020 2 6 0 -1.391535 1.138249 -0.246715 3 8 0 -1.817004 2.222474 0.110234 4 6 0 -0.345238 0.678952 -1.207826 5 1 0 0.193935 1.378726 -1.847062 6 6 0 -0.345383 -0.679086 -1.207760 7 1 0 0.193668 -1.379038 -1.846904 8 6 0 -1.391819 -1.138063 -0.246650 9 8 0 -1.817592 -2.222159 0.110327 10 6 0 1.042242 -0.761064 1.457263 11 1 0 0.009483 -1.143960 1.681719 12 1 0 1.695287 -1.120084 2.303928 13 6 0 1.042532 0.761231 1.457143 14 1 0 0.009951 1.144551 1.681695 15 1 0 1.695853 1.120138 2.303644 16 6 0 1.578112 1.392381 0.225577 17 1 0 1.403407 2.475836 0.129901 18 6 0 2.361275 0.720721 -0.646969 19 1 0 2.909777 1.235608 -1.449480 20 6 0 2.361126 -0.721320 -0.646790 21 1 0 2.909563 -1.236519 -1.449145 22 6 0 1.577776 -1.392606 0.225877 23 1 0 1.402851 -2.476047 0.130443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410380 0.000000 3 O 2.239629 1.218187 0.000000 4 C 2.353673 1.493126 2.507157 0.000000 5 H 3.378445 2.265537 2.930324 1.090419 0.000000 6 C 2.353675 2.306675 3.510246 1.358038 2.221297 7 H 3.378450 3.377900 4.565531 2.221298 2.757763 8 C 1.410382 2.276312 3.406076 2.306672 3.377893 9 O 2.239629 3.406075 4.444633 3.510242 4.565521 10 C 3.356464 3.526217 4.346409 3.331883 4.027020 11 H 2.704081 3.300029 4.139867 3.434866 4.341689 12 H 4.362635 4.597208 5.321765 4.442150 5.072359 13 C 3.356640 2.994989 3.482290 3.005784 3.466870 14 H 2.704510 2.383898 2.639919 2.948266 3.541301 15 H 4.362904 4.004576 4.285599 4.085477 4.421650 16 C 3.855664 3.017689 3.497023 2.502578 2.492381 17 H 4.225571 3.121326 3.230422 2.841841 2.564148 18 C 4.537526 3.797120 4.504069 2.764330 2.563310 19 H 5.373081 4.467372 5.074355 3.311100 2.748518 20 C 4.537500 4.207199 5.166796 3.098375 3.247701 21 H 5.373071 5.058143 6.061084 3.784309 3.791105 22 C 3.855562 3.930061 4.960515 3.169360 3.727247 23 H 4.225442 4.584101 5.695961 3.847181 4.497919 6 7 8 9 10 6 C 0.000000 7 H 1.090419 0.000000 8 C 1.493125 2.265535 0.000000 9 O 2.507156 2.930320 1.218187 0.000000 10 C 3.005756 3.466913 2.995013 3.482483 0.000000 11 H 2.948072 3.541237 2.383756 2.640074 1.124091 12 H 4.085434 4.421687 4.004497 4.285647 1.127921 13 C 3.332046 4.027163 3.526513 4.346819 1.522295 14 H 3.435239 4.342034 3.300576 4.140513 2.178844 15 H 4.442276 5.072424 4.597521 5.322207 2.163906 16 C 3.169426 3.727280 3.930221 4.960744 2.538017 17 H 3.847224 4.497919 4.584250 5.696172 3.517080 18 C 3.098378 3.247668 4.207262 5.166911 2.891941 19 H 3.784249 3.790984 5.058146 6.061119 3.990431 20 C 2.764356 2.563345 3.797155 4.504156 2.483560 21 H 3.311143 2.748565 4.467390 5.074390 3.487141 22 C 2.502592 2.492460 3.017710 3.497146 1.483898 23 H 2.841862 2.564265 3.121311 3.230498 2.198103 11 12 13 14 15 11 H 0.000000 12 H 1.797122 0.000000 13 C 2.178848 2.163904 0.000000 14 H 2.288511 2.890693 1.124091 0.000000 15 H 2.890809 2.240222 1.127921 1.797132 0.000000 16 C 3.318730 3.262783 1.483897 2.154257 2.099129 17 H 4.177809 4.212153 2.198107 2.474288 2.578489 18 C 3.798782 3.541172 2.483548 3.336320 3.050973 19 H 4.886558 4.594817 3.487133 4.268669 3.946250 20 C 3.336285 3.051080 2.891916 3.798860 3.540991 21 H 4.268646 3.946338 3.990403 4.886655 4.594600 22 C 2.154261 2.099136 2.538014 3.318832 3.262658 23 H 2.474346 2.578409 3.517091 4.177952 4.212030 16 17 18 19 20 16 C 0.000000 17 H 1.101613 0.000000 18 C 1.351225 2.145103 0.000000 19 H 2.145630 2.510331 1.099994 0.000000 20 C 2.416996 3.426701 1.442041 2.185153 0.000000 21 H 3.389480 4.306213 2.185153 2.472127 1.099994 22 C 2.784987 3.873559 2.416999 3.389477 1.351225 23 H 3.873565 4.951883 3.426700 4.306201 2.145099 21 22 23 21 H 0.000000 22 C 2.145628 0.000000 23 H 2.510321 1.101613 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): 1.1881645 0.8498155 0.6611934 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 467.1119083756 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000171 0.000000 0.000238 Rot= 1.000000 0.000000 0.000053 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) = -0.706358507706E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.23D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000162471 -0.000000068 0.002325935 2 6 -0.003660555 -0.000120805 -0.002614895 3 8 0.000139110 0.000289662 0.000697321 4 6 -0.007882878 -0.000302226 -0.007560835 5 1 -0.000183976 0.000014855 -0.000072263 6 6 -0.007882888 0.000303779 -0.007561101 7 1 -0.000184118 -0.000014752 -0.000072431 8 6 -0.003659952 0.000121390 -0.002614281 9 8 0.000139615 -0.000290090 0.000698238 10 6 0.002010374 -0.000039228 0.001813533 11 1 0.000036208 0.000066674 -0.000519322 12 1 -0.000463737 0.000012998 0.000564724 13 6 0.002008089 0.000039130 0.001813157 14 1 0.000035773 -0.000067017 -0.000519602 15 1 -0.000464241 -0.000012519 0.000564937 16 6 0.009108356 0.001738743 0.005893262 17 1 0.001309151 0.000228592 0.000875130 18 6 -0.000078750 0.000364299 -0.000034718 19 1 -0.000249539 -0.000049013 -0.000204889 20 6 -0.000079728 -0.000364914 -0.000035489 21 1 -0.000249704 0.000048990 -0.000205064 22 6 0.009106991 -0.001739783 0.005893484 23 1 0.001308872 -0.000228695 0.000875172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108356 RMS 0.002821338 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 = 0.000000147 at pt 15 Maximum DWI gradient std dev = 0.004195060 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.38723 # 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 8 0 -2.016841 0.000188 0.306728 2 6 0 -1.397569 1.138054 -0.251066 3 8 0 -1.816960 2.222829 0.111078 4 6 0 -0.358066 0.678332 -1.219961 5 1 0 0.190351 1.379576 -1.849539 6 6 0 -0.358211 -0.678463 -1.219896 7 1 0 0.190081 -1.379886 -1.849383 8 6 0 -1.397852 -1.137867 -0.251000 9 8 0 -1.817547 -2.222515 0.111172 10 6 0 1.045736 -0.761063 1.460314 11 1 0 0.009673 -1.142873 1.672033 12 1 0 1.687241 -1.120236 2.315543 13 6 0 1.046022 0.761230 1.460194 14 1 0 0.010132 1.143458 1.672004 15 1 0 1.687798 1.120299 2.315264 16 6 0 1.592870 1.394975 0.235100 17 1 0 1.428957 2.480798 0.146945 18 6 0 2.361190 0.721310 -0.647044 19 1 0 2.905383 1.234865 -1.453381 20 6 0 2.361039 -0.721910 -0.646866 21 1 0 2.905166 -1.235777 -1.453050 22 6 0 1.592532 -1.395202 0.235400 23 1 0 1.428396 -2.481010 0.147488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410451 0.000000 3 O 2.240171 1.218103 0.000000 4 C 2.354186 1.493542 2.507092 0.000000 5 H 3.379925 2.266040 2.929913 1.090354 0.000000 6 C 2.354188 2.306215 3.509549 1.356795 2.221012 7 H 3.379929 3.378649 4.566309 2.221013 2.759462 8 C 1.410452 2.275920 3.406028 2.306213 3.378644 9 O 2.240171 3.406027 4.445344 3.509546 4.566300 10 C 3.360006 3.536270 4.349607 3.350581 4.033503 11 H 2.697667 3.298677 4.135350 3.437390 4.335535 12 H 4.360150 4.604716 5.321200 4.462949 5.083074 13 C 3.360178 3.006917 3.486123 3.026808 3.474026 14 H 2.698085 2.383244 2.634349 2.952181 3.534047 15 H 4.360414 4.013210 4.284546 4.108371 4.433413 16 C 3.870474 3.040574 3.511077 2.537111 2.512571 17 H 4.248821 3.154461 3.256350 2.882840 2.594760 18 C 4.538375 3.802465 4.504026 2.779287 2.567460 19 H 5.371285 4.468818 5.071897 3.318782 2.747595 20 C 4.538348 4.212275 5.167364 3.111696 3.251854 21 H 5.371273 5.058989 6.058624 3.790360 3.790448 22 C 3.870371 3.949018 4.972951 3.197257 3.743324 23 H 4.248689 4.608964 5.714873 3.878506 4.519403 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.493541 2.266039 0.000000 9 O 2.507090 2.929910 1.218103 0.000000 10 C 3.026784 3.474073 3.006942 3.486318 0.000000 11 H 2.951994 3.533991 2.383110 2.634511 1.124291 12 H 4.108329 4.433454 4.013135 4.284601 1.127808 13 C 3.350742 4.033647 3.536563 4.350014 1.522293 14 H 3.437755 4.335875 3.299213 4.135986 2.178184 15 H 4.463076 5.083145 4.605026 5.321641 2.163956 16 C 3.197323 3.743359 3.949177 4.973181 2.539489 17 H 3.878550 4.519404 4.609115 5.715086 3.518729 18 C 3.111698 3.251824 4.212338 5.167479 2.892889 19 H 3.790302 3.790331 5.058993 6.058661 3.991446 20 C 2.779312 2.567497 3.802498 4.504111 2.484303 21 H 3.318824 2.747642 4.468834 5.071929 3.488628 22 C 2.537125 2.512654 3.040593 3.511199 1.483756 23 H 2.882860 2.594879 3.154443 3.256422 2.197307 11 12 13 14 15 11 H 0.000000 12 H 1.796900 0.000000 13 C 2.178188 2.163954 0.000000 14 H 2.286331 2.889835 1.124291 0.000000 15 H 2.889947 2.240535 1.127808 1.796909 0.000000 16 C 3.318427 3.265491 1.483756 2.152443 2.100366 17 H 4.179862 4.211528 2.197311 2.475348 2.572851 18 C 3.792483 3.552804 2.484293 3.329213 3.063970 19 H 4.879241 4.608162 3.488621 4.261322 3.962111 20 C 3.329178 3.064071 2.892866 3.792561 3.552633 21 H 4.261297 3.962194 3.991421 4.879338 4.607957 22 C 2.152446 2.100373 2.539486 3.318526 3.265371 23 H 2.475403 2.572775 3.518740 4.179999 4.211409 16 17 18 19 20 16 C 0.000000 17 H 1.101657 0.000000 18 C 1.349932 2.143658 0.000000 19 H 2.144597 2.508630 1.100030 0.000000 20 C 2.418502 3.428739 1.443221 2.185348 0.000000 21 H 3.390107 4.307215 2.185348 2.470642 1.100030 22 C 2.790177 3.880458 2.418505 3.390105 1.349933 23 H 3.880463 4.961808 3.428738 4.307204 2.143655 21 22 23 21 H 0.000000 22 C 2.144595 0.000000 23 H 2.508621 1.101658 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): 1.1842815 0.8453189 0.6592196 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 466.6153706539 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000195 0.000000 0.000239 Rot= 1.000000 0.000000 0.000050 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) = -0.724563506349E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.78D-07 Max=7.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000215963 -0.000000071 0.001879194 2 6 -0.003435155 -0.000083612 -0.002465503 3 8 -0.000038199 0.000213278 0.000598094 4 6 -0.007142950 -0.000221946 -0.006710872 5 1 -0.000231493 0.000004171 -0.000134518 6 6 -0.007143094 0.000223410 -0.006711247 7 1 -0.000231629 -0.000004067 -0.000134692 8 6 -0.003434715 0.000084156 -0.002465093 9 8 -0.000037581 -0.000213624 0.000599084 10 6 0.002085166 -0.000030360 0.001811288 11 1 0.000067330 0.000062909 -0.000454528 12 1 -0.000393508 0.000003773 0.000501024 13 6 0.002083081 0.000030282 0.001810936 14 1 0.000066949 -0.000063223 -0.000454784 15 1 -0.000393970 -0.000003347 0.000501199 16 6 0.008194491 0.001365291 0.005302268 17 1 0.001225344 0.000176147 0.000814314 18 6 -0.000023033 0.000266457 -0.000040936 19 1 -0.000197758 -0.000033321 -0.000160063 20 6 -0.000023900 -0.000267062 -0.000041692 21 1 -0.000197923 0.000033303 -0.000160230 22 6 0.008193407 -0.001366288 0.005302413 23 1 0.001225103 -0.000176256 0.000814345 ------------------------------------------------------------------- Cartesian Forces: Max 0.008194491 RMS 0.002547871 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 = 0.000000280 at pt 68 Maximum DWI gradient std dev = 0.004182952 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.65253 # 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 8 0 -2.017236 0.000188 0.309101 2 6 0 -1.403773 1.137896 -0.255543 3 8 0 -1.817160 2.223123 0.111863 4 6 0 -0.370913 0.677815 -1.231888 5 1 0 0.185356 1.380114 -1.853283 6 6 0 -0.371059 -0.677943 -1.231824 7 1 0 0.185082 -1.380421 -1.853132 8 6 0 -1.404055 -1.137708 -0.255476 9 8 0 -1.817745 -2.222809 0.111958 10 6 0 1.049722 -0.761049 1.463655 11 1 0 0.010544 -1.141781 1.662750 12 1 0 1.679879 -1.120538 2.326977 13 6 0 1.050005 0.761216 1.463534 14 1 0 0.010994 1.142360 1.662715 15 1 0 1.680427 1.120610 2.326702 16 6 0 1.607537 1.397215 0.244579 17 1 0 1.455128 2.485371 0.164322 18 6 0 2.361213 0.721782 -0.647128 19 1 0 2.901501 1.234310 -1.456777 20 6 0 2.361061 -0.722383 -0.646951 21 1 0 2.901280 -1.235223 -1.456450 22 6 0 1.607198 -1.397444 0.244879 23 1 0 1.454562 -2.485586 0.164867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410511 0.000000 3 O 2.240619 1.218028 0.000000 4 C 2.354614 1.493895 2.507044 0.000000 5 H 3.381052 2.266445 2.929596 1.090317 0.000000 6 C 2.354615 2.305840 3.508972 1.355759 2.220677 7 H 3.381055 3.379152 4.566804 2.220678 2.760535 8 C 1.410512 2.275604 3.405991 2.305838 3.379148 9 O 2.240619 3.405990 4.445931 3.508970 4.566798 10 C 3.364329 3.547009 4.353348 3.369643 4.041509 11 H 2.692276 3.298040 4.131383 3.440257 4.330474 12 H 4.358499 4.612899 5.321285 4.483898 5.095236 13 C 3.364498 3.019626 3.490676 3.048158 3.483092 14 H 2.692685 2.383548 2.629703 2.956414 3.528339 15 H 4.358758 4.022509 4.284175 4.131298 4.446893 16 C 3.885207 3.063553 3.525377 2.571334 2.534545 17 H 4.272518 3.188305 3.283199 2.924224 2.627670 18 C 4.539371 3.808098 4.504319 2.794350 2.573435 19 H 5.369857 4.470754 5.069925 3.327004 2.748804 20 C 4.539342 4.217559 5.168107 3.125122 3.257211 21 H 5.369843 5.060371 6.056685 3.797024 3.791268 22 C 3.885102 3.967911 4.985220 3.224976 3.760153 23 H 4.272383 4.634268 5.734013 3.910293 4.541745 6 7 8 9 10 6 C 0.000000 7 H 1.090316 0.000000 8 C 1.493894 2.266444 0.000000 9 O 2.507043 2.929593 1.218028 0.000000 10 C 3.048136 3.483145 3.019654 3.490873 0.000000 11 H 2.956235 3.528291 2.383422 2.629870 1.124494 12 H 4.131259 4.446939 4.022438 4.284237 1.127676 13 C 3.369801 4.041655 3.547298 4.353751 1.522265 14 H 3.440615 4.330810 3.298566 4.132009 2.177509 15 H 4.484026 5.095313 4.613207 5.321724 2.164088 16 C 3.225041 3.760190 3.968070 4.985451 2.540750 17 H 3.910338 4.541749 4.634421 5.734230 3.520208 18 C 3.125125 3.257184 4.217622 5.168222 2.893821 19 H 3.796968 3.791154 5.060376 6.056723 3.992427 20 C 2.794374 2.573474 3.808129 4.504402 2.485108 21 H 3.327044 2.748849 4.470767 5.069954 3.490003 22 C 2.571348 2.534631 3.063570 3.525497 1.483641 23 H 2.924245 2.627791 3.188284 3.283267 2.196537 11 12 13 14 15 11 H 0.000000 12 H 1.796755 0.000000 13 C 2.177513 2.164087 0.000000 14 H 2.284141 2.889139 1.124494 0.000000 15 H 2.889248 2.241148 1.127677 1.796763 0.000000 16 C 3.317846 3.268133 1.483641 2.150584 2.101680 17 H 4.181906 4.210720 2.196540 2.476768 2.566947 18 C 3.786033 3.564218 2.485099 3.322016 3.076718 19 H 4.871847 4.621089 3.489997 4.253789 3.977268 20 C 3.321978 3.076814 2.893801 3.786111 3.564056 21 H 4.253762 3.977347 3.992405 4.871945 4.620894 22 C 2.150587 2.101687 2.540747 3.317940 3.268018 23 H 2.476823 2.566874 3.520217 4.182037 4.210605 16 17 18 19 20 16 C 0.000000 17 H 1.101704 0.000000 18 C 1.348843 2.142356 0.000000 19 H 2.143710 2.507013 1.100059 0.000000 20 C 2.419777 3.430534 1.444164 2.185530 0.000000 21 H 3.390723 4.308257 2.185530 2.469533 1.100059 22 C 2.794659 3.886626 2.419779 3.390721 1.348843 23 H 3.886631 4.970957 3.430533 4.308247 2.142352 21 22 23 21 H 0.000000 22 C 2.143708 0.000000 23 H 2.507004 1.101705 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): 1.1804776 0.8406678 0.6571777 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 466.1092846397 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000217 0.000000 0.000236 Rot= 1.000000 0.000000 0.000045 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) = -0.741051124610E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.58D-07 Max=7.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.08D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000306111 -0.000000063 0.001455470 2 6 -0.003179583 -0.000054290 -0.002270805 3 8 -0.000209361 0.000146516 0.000489460 4 6 -0.006493842 -0.000165640 -0.005976802 5 1 -0.000263889 -0.000002674 -0.000179357 6 6 -0.006494087 0.000167004 -0.005977261 7 1 -0.000264019 0.000002775 -0.000179534 8 6 -0.003179257 0.000054789 -0.002270544 9 8 -0.000208643 -0.000146770 0.000490482 10 6 0.002142971 -0.000024811 0.001783144 11 1 0.000094368 0.000057461 -0.000391981 12 1 -0.000325103 -0.000000987 0.000442787 13 6 0.002141093 0.000024718 0.001782800 14 1 0.000094038 -0.000057746 -0.000392212 15 1 -0.000325523 0.000001361 0.000442928 16 6 0.007391308 0.001074040 0.004773400 17 1 0.001129602 0.000130027 0.000746596 18 6 0.000028558 0.000200706 -0.000017315 19 1 -0.000159996 -0.000022973 -0.000126592 20 6 0.000027780 -0.000201279 -0.000018031 21 1 -0.000160157 0.000022959 -0.000126748 22 6 0.007390454 -0.001074987 0.004773498 23 1 0.001129397 -0.000130136 0.000746617 ------------------------------------------------------------------- Cartesian Forces: Max 0.007391308 RMS 0.002305885 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004332272 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91783 # 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 8 0 -2.017828 0.000188 0.311092 2 6 0 -1.410074 1.137773 -0.260056 3 8 0 -1.817634 2.223352 0.112558 4 6 0 -0.383805 0.677379 -1.243636 5 1 0 0.179046 1.380400 -1.858219 6 6 0 -0.383951 -0.677504 -1.243572 7 1 0 0.178769 -1.380704 -1.858071 8 6 0 -1.410356 -1.137584 -0.259989 9 8 0 -1.818218 -2.223038 0.112655 10 6 0 1.054226 -0.761028 1.467268 11 1 0 0.012149 -1.140711 1.653981 12 1 0 1.673343 -1.120931 2.338183 13 6 0 1.054505 0.761194 1.467146 14 1 0 0.012590 1.141284 1.653941 15 1 0 1.673883 1.121012 2.337912 16 6 0 1.622130 1.399153 0.254006 17 1 0 1.481567 2.489511 0.181798 18 6 0 2.361357 0.722164 -0.647166 19 1 0 2.898005 1.233888 -1.459773 20 6 0 2.361204 -0.722766 -0.646991 21 1 0 2.897780 -1.234801 -1.459449 22 6 0 1.621789 -1.399383 0.254307 23 1 0 1.480996 -2.489728 0.182343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410558 0.000000 3 O 2.240971 1.217960 0.000000 4 C 2.354951 1.494195 2.507022 0.000000 5 H 3.381886 2.266781 2.929379 1.090300 0.000000 6 C 2.354952 2.305529 3.508490 1.354883 2.220299 7 H 3.381888 3.379468 4.567081 2.220299 2.761104 8 C 1.410560 2.275357 3.405959 2.305528 3.379465 9 O 2.240972 3.405958 4.446390 3.508488 4.567076 10 C 3.369526 3.558352 4.357676 3.389092 4.050989 11 H 2.688086 3.298143 4.128075 3.443604 4.326593 12 H 4.357838 4.621694 5.322082 4.505020 5.108754 13 C 3.369691 3.033017 3.495997 3.069869 3.493980 14 H 2.688483 2.384822 2.626110 2.961130 3.524224 15 H 4.358093 4.032432 4.284628 4.154319 4.461987 16 C 3.899956 3.086558 3.539956 2.605315 2.558190 17 H 4.296419 3.222425 3.310644 2.965687 2.662397 18 C 4.540570 3.813959 4.504966 2.809573 2.581164 19 H 5.368742 4.473042 5.068384 3.335670 2.751901 20 C 4.540540 4.223016 5.169063 3.138704 3.263770 21 H 5.368726 5.062140 6.055176 3.804184 3.793390 22 C 3.899850 3.986719 4.997392 3.252566 3.777760 23 H 4.296280 4.659696 5.753169 3.942267 4.564741 6 7 8 9 10 6 C 0.000000 7 H 1.090300 0.000000 8 C 1.494194 2.266781 0.000000 9 O 2.507021 2.929377 1.217960 0.000000 10 C 3.069851 3.494038 3.033047 3.496196 0.000000 11 H 2.960958 3.524184 2.384704 2.626283 1.124698 12 H 4.154282 4.462038 4.032366 4.284696 1.127533 13 C 3.389248 4.051137 3.558637 4.358076 1.522222 14 H 3.443954 4.326924 3.298658 4.128690 2.176842 15 H 4.505149 5.108838 4.621999 5.322519 2.164271 16 C 3.252631 3.777800 3.986878 4.997624 2.541830 17 H 3.942312 4.564747 4.659851 5.753389 3.521513 18 C 3.138708 3.263746 4.223079 5.169178 2.894699 19 H 3.804129 3.793281 5.062148 6.055215 3.993342 20 C 2.809596 2.581205 3.813988 4.505047 2.485909 21 H 3.335707 2.751947 4.473052 5.068409 3.491250 22 C 2.605330 2.558280 3.086575 3.540074 1.483542 23 H 2.965707 2.662521 3.222401 3.310710 2.195807 11 12 13 14 15 11 H 0.000000 12 H 1.796689 0.000000 13 C 2.176846 2.164269 0.000000 14 H 2.281995 2.888581 1.124698 0.000000 15 H 2.888687 2.241943 1.127533 1.796696 0.000000 16 C 3.317058 3.270663 1.483542 2.148705 2.103022 17 H 4.183900 4.209758 2.195809 2.478470 2.560976 18 C 3.779466 3.575286 2.485901 3.314734 3.089076 19 H 4.864396 4.633512 3.491244 4.246105 3.991695 20 C 3.314696 3.089167 2.894681 3.779544 3.575133 21 H 4.246077 3.991769 3.993322 4.864494 4.633328 22 C 2.148706 2.103029 2.541827 3.317150 3.270553 23 H 2.478523 2.560907 3.521521 4.184025 4.209647 16 17 18 19 20 16 C 0.000000 17 H 1.101749 0.000000 18 C 1.347918 2.141197 0.000000 19 H 2.142944 2.505522 1.100083 0.000000 20 C 2.420861 3.432109 1.444930 2.185696 0.000000 21 H 3.391302 4.309275 2.185696 2.468689 1.100083 22 C 2.798537 3.892097 2.420863 3.391300 1.347918 23 H 3.892101 4.979238 3.432109 4.309266 2.141194 21 22 23 21 H 0.000000 22 C 2.142943 0.000000 23 H 2.505514 1.101750 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): 1.1767577 0.8358653 0.6550610 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 465.5938607876 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000234 0.000000 0.000230 Rot= 1.000000 0.000000 0.000038 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) = -0.756007396892E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=8.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.01D-08 Max=2.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000412967 -0.000000052 0.001078795 2 6 -0.002920994 -0.000032963 -0.002063474 3 8 -0.000364031 0.000090855 0.000381153 4 6 -0.005925801 -0.000125004 -0.005345561 5 1 -0.000286384 -0.000006496 -0.000212188 6 6 -0.005926117 0.000126269 -0.005346080 7 1 -0.000286511 0.000006592 -0.000212364 8 6 -0.002920753 0.000033422 -0.002063327 9 8 -0.000363232 -0.000091023 0.000382181 10 6 0.002187369 -0.000021739 0.001740683 11 1 0.000116795 0.000051731 -0.000334215 12 1 -0.000261646 -0.000003317 0.000391395 13 6 0.002185700 0.000021616 0.001740347 14 1 0.000116511 -0.000051990 -0.000334424 15 1 -0.000262024 0.000003641 0.000391507 16 6 0.006684944 0.000848031 0.004301373 17 1 0.001031136 0.000091734 0.000677552 18 6 0.000079188 0.000155840 0.000025534 19 1 -0.000132380 -0.000016442 -0.000101317 20 6 0.000078491 -0.000156368 0.000024879 21 1 -0.000132533 0.000016431 -0.000101458 22 6 0.006684274 -0.000848923 0.004301442 23 1 0.001030966 -0.000091843 0.000677566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006684944 RMS 0.002093730 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004535824 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.18314 # 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 8 0 -2.018662 0.000188 0.312685 2 6 0 -1.416427 1.137679 -0.264549 3 8 0 -1.818400 2.223517 0.113142 4 6 0 -0.396756 0.677007 -1.255225 5 1 0 0.171483 1.380490 -1.864295 6 6 0 -0.396903 -0.677130 -1.255163 7 1 0 0.171202 -1.380791 -1.864151 8 6 0 -1.416709 -1.137489 -0.264482 9 8 0 -1.818983 -2.223204 0.113241 10 6 0 1.059266 -0.761003 1.471137 11 1 0 0.014512 -1.139671 1.645804 12 1 0 1.667731 -1.121380 2.349138 13 6 0 1.059541 0.761169 1.471015 14 1 0 0.014946 1.140238 1.645760 15 1 0 1.668262 1.121470 2.348870 16 6 0 1.636645 1.400832 0.263367 17 1 0 1.508000 2.493201 0.199181 18 6 0 2.361643 0.722478 -0.647112 19 1 0 2.894805 1.233554 -1.462442 20 6 0 2.361487 -0.723081 -0.646938 21 1 0 2.894577 -1.234468 -1.462122 22 6 0 1.636303 -1.401064 0.263668 23 1 0 1.507425 -2.493421 0.199727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410593 0.000000 3 O 2.241231 1.217898 0.000000 4 C 2.355208 1.494452 2.507028 0.000000 5 H 3.382486 2.267069 2.929263 1.090298 0.000000 6 C 2.355209 2.305271 3.508085 1.354137 2.219888 7 H 3.382488 3.379643 4.567192 2.219888 2.761281 8 C 1.410594 2.275167 3.405923 2.305270 3.379641 9 O 2.241231 3.405922 4.446720 3.508083 4.567188 10 C 3.375657 3.570246 4.362622 3.408947 4.061928 11 H 2.685197 3.298994 4.125488 3.447525 4.323962 12 H 4.358274 4.631063 5.323638 4.526338 5.123585 13 C 3.375819 3.047025 3.502117 3.091968 3.506635 14 H 2.685585 2.387073 2.623655 2.966444 3.521748 15 H 4.358524 4.042961 4.286000 4.177481 4.478638 16 C 3.914781 3.109533 3.554816 2.639084 2.583420 17 H 4.320341 3.256496 3.338423 3.006984 2.698580 18 C 4.542024 3.820021 4.505980 2.825002 2.590620 19 H 5.367907 4.475585 5.067227 3.344706 2.756730 20 C 4.541993 4.228627 5.170263 3.152486 3.271557 21 H 5.367889 5.064190 6.054029 3.811747 3.796707 22 C 3.914675 4.005420 5.009513 3.280053 3.796178 23 H 4.320200 4.685013 5.772184 3.974217 4.588258 6 7 8 9 10 6 C 0.000000 7 H 1.090298 0.000000 8 C 1.494451 2.267068 0.000000 9 O 2.507027 2.929262 1.217898 0.000000 10 C 3.091953 3.506700 3.047058 3.502317 0.000000 11 H 2.966280 3.521715 2.386963 2.623833 1.124904 12 H 4.177446 4.478694 4.042900 4.286074 1.127381 13 C 3.409102 4.062078 3.570527 4.363019 1.522173 14 H 3.447869 4.324290 3.299500 4.126094 2.176193 15 H 4.526469 5.123675 4.631366 5.324073 2.164486 16 C 3.280118 3.796220 4.005579 5.009744 2.542756 17 H 3.974263 4.588266 4.685170 5.772407 3.522653 18 C 3.152491 3.271538 4.228690 5.170378 2.895493 19 H 3.811695 3.796602 5.064198 6.054069 3.994165 20 C 2.825025 2.590664 3.820049 4.506059 2.486657 21 H 3.344741 2.756775 4.475593 5.067249 3.492355 22 C 2.639101 2.583515 3.109549 3.554932 1.483452 23 H 3.007005 2.698709 3.256470 3.338485 2.195131 11 12 13 14 15 11 H 0.000000 12 H 1.796704 0.000000 13 C 2.176197 2.164484 0.000000 14 H 2.279910 2.888141 1.124903 0.000000 15 H 2.888243 2.242850 1.127381 1.796711 0.000000 16 C 3.316113 3.273065 1.483452 2.146818 2.104368 17 H 4.185808 4.208685 2.195133 2.480385 2.555092 18 C 3.772809 3.585922 2.486650 3.307381 3.100948 19 H 4.856900 4.645381 3.492350 4.238303 4.005380 20 C 3.307342 3.101034 2.895477 3.772888 3.585777 21 H 4.238273 4.005451 3.994147 4.856998 4.645207 22 C 2.146819 2.104375 2.542753 3.316202 3.272960 23 H 2.480436 2.555027 3.522659 4.185927 4.208577 16 17 18 19 20 16 C 0.000000 17 H 1.101790 0.000000 18 C 1.347129 2.140182 0.000000 19 H 2.142280 2.504182 1.100102 0.000000 20 C 2.421788 3.433487 1.445559 2.185840 0.000000 21 H 3.391830 4.310225 2.185840 2.468022 1.100102 22 C 2.801896 3.896912 2.421790 3.391828 1.347129 23 H 3.896915 4.986622 3.433486 4.310217 2.140179 21 22 23 21 H 0.000000 22 C 2.142279 0.000000 23 H 2.504175 1.101790 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): 1.1731241 0.8309161 0.6528646 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 465.0692040391 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000248 0.000000 0.000220 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) = -0.769612092723E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.95D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.82D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000519683 -0.000000039 0.000760581 2 6 -0.002676059 -0.000018470 -0.001863507 3 8 -0.000495978 0.000046453 0.000279374 4 6 -0.005428521 -0.000095052 -0.004802777 5 1 -0.000302041 -0.000008108 -0.000236120 6 6 -0.005428888 0.000096221 -0.004803331 7 1 -0.000302165 0.000008199 -0.000236293 8 6 -0.002675887 0.000018894 -0.001863437 9 8 -0.000495112 -0.000046546 0.000280385 10 6 0.002218308 -0.000020066 0.001690856 11 1 0.000134586 0.000046400 -0.000282190 12 1 -0.000204593 -0.000004497 0.000346837 13 6 0.002216842 0.000019904 0.001690532 14 1 0.000134343 -0.000046635 -0.000282376 15 1 -0.000204927 0.000004773 0.000346924 16 6 0.006061123 0.000671395 0.003879852 17 1 0.000935409 0.000061130 0.000610644 18 6 0.000130567 0.000124531 0.000078741 19 1 -0.000111502 -0.000012396 -0.000081643 20 6 0.000129945 -0.000125010 0.000078159 21 1 -0.000111645 0.000012386 -0.000081770 22 6 0.006060606 -0.000672235 0.003879910 23 1 0.000935269 -0.000061236 0.000610653 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061123 RMS 0.001908543 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 = 0.000000309 at pt 68 Maximum DWI gradient std dev = 0.004729733 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44844 # 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 8 0 -2.019764 0.000187 0.313890 2 6 0 -1.422804 1.137607 -0.268989 3 8 0 -1.819461 2.223622 0.113598 4 6 0 -0.409773 0.676688 -1.266671 5 1 0 0.162712 1.380433 -1.871463 6 6 0 -0.409921 -0.676808 -1.266611 7 1 0 0.162427 -1.380732 -1.871324 8 6 0 -1.423085 -1.137416 -0.268921 9 8 0 -1.820042 -2.223309 0.113699 10 6 0 1.064847 -0.760979 1.475251 11 1 0 0.017637 -1.138663 1.638277 12 1 0 1.663106 -1.121866 2.359829 13 6 0 1.065119 0.761144 1.475128 14 1 0 0.018063 1.139224 1.638227 15 1 0 1.663628 1.121964 2.359564 16 6 0 1.651068 1.402285 0.272639 17 1 0 1.534210 2.496446 0.216318 18 6 0 2.362094 0.722738 -0.646925 19 1 0 2.891851 1.233279 -1.464827 20 6 0 2.361937 -0.723342 -0.646753 21 1 0 2.891619 -1.234192 -1.464511 22 6 0 1.650725 -1.402519 0.272941 23 1 0 1.533631 -2.496668 0.216865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410614 0.000000 3 O 2.241406 1.217841 0.000000 4 C 2.355397 1.494673 2.507063 0.000000 5 H 3.382905 2.267322 2.929239 1.090307 0.000000 6 C 2.355398 2.305056 3.507745 1.353496 2.219458 7 H 3.382906 3.379714 4.567183 2.219458 2.761165 8 C 1.410616 2.275023 3.405879 2.305055 3.379712 9 O 2.241406 3.405878 4.446931 3.507743 4.567180 10 C 3.382745 3.582654 4.368200 3.429217 4.074308 11 H 2.683651 3.300596 4.123655 3.452087 4.322634 12 H 4.359863 4.640985 5.325985 4.547871 5.139700 13 C 3.382903 3.061606 3.509046 3.114467 3.521012 14 H 2.684029 2.390308 2.622386 2.972443 3.520942 15 H 4.360108 4.054084 4.288347 4.200815 4.496793 16 C 3.929706 3.132428 3.569938 2.672646 2.610145 17 H 4.344141 3.290274 3.366318 3.047925 2.735932 18 C 4.543778 3.826278 4.507377 2.840678 2.601794 19 H 5.367337 4.478329 5.066425 3.354069 2.763188 20 C 4.543746 4.234395 5.171732 3.166506 3.280606 21 H 5.367316 5.066453 6.053196 3.819659 3.801159 22 C 3.929599 4.023992 5.021601 3.307440 3.815426 23 H 4.343998 4.710044 5.790943 4.005982 4.612206 6 7 8 9 10 6 C 0.000000 7 H 1.090307 0.000000 8 C 1.494673 2.267321 0.000000 9 O 2.507063 2.929238 1.217841 0.000000 10 C 3.114456 3.521083 3.061642 3.509248 0.000000 11 H 2.972287 3.520918 2.390206 2.622567 1.125110 12 H 4.200783 4.496855 4.054028 4.288426 1.127222 13 C 3.429370 4.074461 3.582932 4.368593 1.522123 14 H 3.452423 4.322958 3.301093 4.124251 2.175566 15 H 4.548003 5.139797 4.641286 5.326417 2.164722 16 C 3.307506 3.815470 4.024150 5.021832 2.543549 17 H 4.006029 4.612217 4.710203 5.791168 3.523639 18 C 3.166512 3.280590 4.234458 5.171847 2.896187 19 H 3.819609 3.801058 5.066464 6.053237 3.994880 20 C 2.840701 2.601841 3.826304 4.507453 2.487320 21 H 3.354103 2.763233 4.478333 5.066443 3.493311 22 C 2.672665 2.610245 3.132443 3.570053 1.483367 23 H 3.047947 2.736064 3.290247 3.366376 2.194519 11 12 13 14 15 11 H 0.000000 12 H 1.796799 0.000000 13 C 2.175570 2.164720 0.000000 14 H 2.277887 2.887803 1.125110 0.000000 15 H 2.887902 2.243831 1.127223 1.796805 0.000000 16 C 3.315038 3.275339 1.483366 2.144933 2.105705 17 H 4.187598 4.207545 2.194521 2.482455 2.549403 18 C 3.766091 3.596070 2.487313 3.299979 3.112268 19 H 4.849378 4.656663 3.493307 4.230419 4.018319 20 C 3.299939 3.112350 2.896173 3.766170 3.595933 21 H 4.230389 4.018387 3.994865 4.849475 4.656499 22 C 2.144933 2.105711 2.543546 3.315124 3.275237 23 H 2.482505 2.549341 3.523645 4.187712 4.207441 16 17 18 19 20 16 C 0.000000 17 H 1.101824 0.000000 18 C 1.346455 2.139304 0.000000 19 H 2.141704 2.503004 1.100117 0.000000 20 C 2.422583 3.434685 1.446080 2.185960 0.000000 21 H 3.392295 4.311080 2.185960 2.467471 1.100117 22 C 2.804804 3.901117 2.422585 3.392294 1.346455 23 H 3.901120 4.993115 3.434685 4.311073 2.139302 21 22 23 21 H 0.000000 22 C 2.141702 0.000000 23 H 2.502998 1.101825 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): 1.1695779 0.8258278 0.6505856 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 464.5355458451 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000259 0.000000 0.000209 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) = -0.782029848226E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.88D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000614219 -0.000000024 0.000503168 2 6 -0.002452787 -0.000009229 -0.001680779 3 8 -0.000602545 0.000012617 0.000187530 4 6 -0.004992590 -0.000072578 -0.004335241 5 1 -0.000312660 -0.000008256 -0.000252914 6 6 -0.004992986 0.000073658 -0.004335806 7 1 -0.000312782 0.000008343 -0.000253080 8 6 -0.002452664 0.000009624 -0.001680758 9 8 -0.000601634 -0.000012649 0.000188507 10 6 0.002234151 -0.000018957 0.001637087 11 1 0.000148000 0.000041671 -0.000235980 12 1 -0.000154352 -0.000005203 0.000308476 13 6 0.002232881 0.000018757 0.001636779 14 1 0.000147794 -0.000041884 -0.000236144 15 1 -0.000154643 0.000005436 0.000308542 16 6 0.005507010 0.000531485 0.003502767 17 1 0.000845218 0.000037340 0.000547714 18 6 0.000183687 0.000102002 0.000135812 19 1 -0.000094807 -0.000009858 -0.000065708 20 6 0.000183139 -0.000102432 0.000135307 21 1 -0.000094937 0.000009850 -0.000065818 22 6 0.005506620 -0.000532272 0.003502822 23 1 0.000845105 -0.000037441 0.000547717 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507010 RMS 0.001746898 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 = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004879253 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.71375 # 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 8 0 -2.021139 0.000187 0.314737 2 6 0 -1.429192 1.137552 -0.273360 3 8 0 -1.820808 2.223674 0.113919 4 6 0 -0.422862 0.676414 -1.277988 5 1 0 0.152779 1.380274 -1.879670 6 6 0 -0.423010 -0.676531 -1.277929 7 1 0 0.152490 -1.380569 -1.879536 8 6 0 -1.429472 -1.137360 -0.273293 9 8 0 -1.821388 -2.223361 0.114021 10 6 0 1.070962 -0.760956 1.479597 11 1 0 0.021504 -1.137682 1.631438 12 1 0 1.659499 -1.122380 2.370248 13 6 0 1.071230 0.761121 1.479473 14 1 0 0.021923 1.138237 1.631384 15 1 0 1.660014 1.122485 2.369987 16 6 0 1.665374 1.403538 0.281798 17 1 0 1.560026 2.499261 0.233087 18 6 0 2.362738 0.722955 -0.646575 19 1 0 2.889126 1.233041 -1.466948 20 6 0 2.362580 -0.723560 -0.646404 21 1 0 2.888890 -1.233955 -1.466635 22 6 0 1.665030 -1.403775 0.282100 23 1 0 1.559443 -2.499485 0.233634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410623 0.000000 3 O 2.241507 1.217788 0.000000 4 C 2.355535 1.494866 2.507124 0.000000 5 H 3.383191 2.267549 2.929294 1.090322 0.000000 6 C 2.355535 2.304877 3.507458 1.352944 2.219025 7 H 3.383192 3.379712 4.567093 2.219024 2.760843 8 C 1.410625 2.274912 3.405822 2.304876 3.379711 9 O 2.241507 3.405821 4.447035 3.507457 4.567091 10 C 3.390771 3.595547 4.374406 3.449901 4.088105 11 H 2.683438 3.302948 4.122583 3.457335 4.322640 12 H 4.362612 4.651448 5.329131 4.569629 5.157062 13 C 3.390926 3.076725 3.516772 3.137368 3.537053 14 H 2.683807 2.394532 2.622314 2.979188 3.521818 15 H 4.362853 4.065796 4.291687 4.224342 4.516391 16 C 3.944725 3.155200 3.585285 2.705988 2.638262 17 H 4.367697 3.323577 3.394141 3.088359 2.774206 18 C 4.545865 3.832742 4.509165 2.856644 2.614672 19 H 5.367032 4.481254 5.065962 3.363748 2.771211 20 C 4.545832 4.240334 5.173491 3.180803 3.290939 21 H 5.367008 5.068903 6.052653 3.827897 3.806717 22 C 3.944618 4.042410 5.033660 3.334718 3.835502 23 H 4.367552 4.734662 5.809360 4.037433 4.636517 6 7 8 9 10 6 C 0.000000 7 H 1.090322 0.000000 8 C 1.494866 2.267548 0.000000 9 O 2.507124 2.929294 1.217788 0.000000 10 C 3.137360 3.537130 3.076764 3.516975 0.000000 11 H 2.979039 3.521803 2.394438 2.622499 1.125318 12 H 4.224313 4.516460 4.065745 4.291771 1.127059 13 C 3.450052 4.088259 3.595821 4.374795 1.522077 14 H 3.457665 4.322962 3.303435 4.123170 2.174962 15 H 4.569763 5.157165 4.651747 5.329561 2.164977 16 C 3.334784 3.835549 4.042569 5.033890 2.544225 17 H 4.037481 4.636531 4.734821 5.809586 3.524484 18 C 3.180811 3.290927 4.240397 5.173605 2.896771 19 H 3.827850 3.806621 5.068915 6.052695 3.995481 20 C 2.856667 2.614722 3.832767 4.509238 2.487882 21 H 3.363780 2.771258 4.481256 5.065976 3.494120 22 C 2.706009 2.638368 3.155215 3.585398 1.483284 23 H 3.088383 2.774343 3.323549 3.394196 2.193974 11 12 13 14 15 11 H 0.000000 12 H 1.796971 0.000000 13 C 2.174965 2.164975 0.000000 14 H 2.275920 2.887554 1.125317 0.000000 15 H 2.887650 2.244865 1.127060 1.796976 0.000000 16 C 3.313855 3.277487 1.483284 2.143058 2.107024 17 H 4.189247 4.206380 2.193976 2.484629 2.543983 18 C 3.759347 3.605693 2.487876 3.292563 3.122994 19 H 4.841857 4.667340 3.494116 4.222499 4.030509 20 C 3.292521 3.123071 2.896759 3.759426 3.605564 21 H 4.222467 4.030574 3.995468 4.841954 4.667184 22 C 2.143058 2.107031 2.544223 3.313939 3.277390 23 H 2.484677 2.543924 3.524488 4.189355 4.206279 16 17 18 19 20 16 C 0.000000 17 H 1.101852 0.000000 18 C 1.345878 2.138554 0.000000 19 H 2.141203 2.501987 1.100129 0.000000 20 C 2.423263 3.435720 1.446515 2.186053 0.000000 21 H 3.392695 4.311825 2.186053 2.466995 1.100129 22 C 2.807313 3.904755 2.423264 3.392694 1.345878 23 H 3.904758 4.998746 3.435720 4.311819 2.138552 21 22 23 21 H 0.000000 22 C 2.141202 0.000000 23 H 2.501982 1.101853 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): 1.1661196 0.8206107 0.6482237 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 463.9933190713 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000268 0.000000 0.000197 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) = -0.793405505284E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.83D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000689281 -0.000000009 0.000303198 2 6 -0.002253238 -0.000003738 -0.001518354 3 8 -0.000683754 -0.000011884 0.000107111 4 6 -0.004609667 -0.000055471 -0.003931462 5 1 -0.000319366 -0.000007559 -0.000263706 6 6 -0.004610083 0.000056469 -0.003932024 7 1 -0.000319485 0.000007642 -0.000263864 8 6 -0.002253150 0.000004104 -0.001518369 9 8 -0.000682820 0.000011902 0.000108043 10 6 0.002233281 -0.000017908 0.001580568 11 1 0.000157411 0.000037498 -0.000195242 12 1 -0.000110798 -0.000005699 0.000275430 13 6 0.002232190 0.000017674 0.001580281 14 1 0.000157237 -0.000037688 -0.000195385 15 1 -0.000111048 0.000005895 0.000275480 16 6 0.005011563 0.000419129 0.003164497 17 1 0.000761677 0.000019280 0.000489543 18 6 0.000239076 0.000085155 0.000192609 19 1 -0.000080548 -0.000008188 -0.000052269 20 6 0.000238607 -0.000085542 0.000192184 21 1 -0.000080664 0.000008180 -0.000052364 22 6 0.005011273 -0.000419866 0.003164551 23 1 0.000761588 -0.000019376 0.000489544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011563 RMS 0.001605243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.004966868 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.97905 # 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 8 0 -2.022774 0.000187 0.315270 2 6 0 -1.435586 1.137509 -0.277658 3 8 0 -1.822425 2.223681 0.114100 4 6 0 -0.436028 0.676177 -1.289187 5 1 0 0.141734 1.380051 -1.888851 6 6 0 -0.436178 -0.676291 -1.289130 7 1 0 0.141440 -1.380343 -1.888723 8 6 0 -1.435867 -1.137316 -0.277591 9 8 0 -1.823003 -2.223368 0.114204 10 6 0 1.077585 -0.760936 1.484159 11 1 0 0.026078 -1.136727 1.625315 12 1 0 1.656918 -1.122914 2.380391 13 6 0 1.077850 0.761100 1.484034 14 1 0 0.026491 1.137276 1.625256 15 1 0 1.657425 1.123026 2.380132 16 6 0 1.679534 1.404611 0.290818 17 1 0 1.585311 2.501667 0.249391 18 6 0 2.363609 0.723136 -0.646034 19 1 0 2.886642 1.232828 -1.468806 20 6 0 2.363449 -0.723742 -0.645865 21 1 0 2.886403 -1.233743 -1.468496 22 6 0 1.679189 -1.404849 0.291119 23 1 0 1.584724 -2.501894 0.249939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410621 0.000000 3 O 2.241547 1.217739 0.000000 4 C 2.355633 1.495037 2.507205 0.000000 5 H 3.383381 2.267754 2.929410 1.090341 0.000000 6 C 2.355634 2.304726 3.507217 1.352468 2.218601 7 H 3.383382 3.379663 4.566952 2.218600 2.760395 8 C 1.410623 2.274824 3.405752 2.304725 3.379662 9 O 2.241547 3.405751 4.447048 3.507216 4.566951 10 C 3.399681 3.608894 4.381216 3.470989 4.103271 11 H 2.684508 3.306042 4.122266 3.463305 4.323992 12 H 4.366488 4.662437 5.333067 4.591618 5.175621 13 C 3.399833 3.092346 3.525260 3.160663 3.554682 14 H 2.684869 2.399740 2.623425 2.986723 3.524368 15 H 4.366725 4.078085 4.296010 4.248073 4.537356 16 C 3.959809 3.177811 3.600809 2.739094 2.667656 17 H 4.390901 3.356267 3.421731 3.128170 2.813186 18 C 4.548308 3.839439 4.511355 2.872945 2.629232 19 H 5.367001 4.484371 5.065836 3.373761 2.780762 20 C 4.548275 4.246469 5.175557 3.195420 3.302572 21 H 5.366975 5.071540 6.052392 3.836469 3.813375 22 C 3.959702 4.060655 5.045678 3.361872 3.856386 23 H 4.390754 4.758770 5.827364 4.068474 4.661131 6 7 8 9 10 6 C 0.000000 7 H 1.090341 0.000000 8 C 1.495036 2.267753 0.000000 9 O 2.507205 2.929410 1.217738 0.000000 10 C 3.160660 3.554766 3.092388 3.525463 0.000000 11 H 2.986582 3.524361 2.399653 2.623613 1.125527 12 H 4.248048 4.537431 4.078038 4.296097 1.126893 13 C 3.471139 4.103429 3.609165 4.381601 1.522036 14 H 3.463630 4.324312 3.306522 4.122843 2.174377 15 H 4.591753 5.175731 4.662734 5.333494 2.165247 16 C 3.361937 3.856436 4.060813 5.045908 2.544798 17 H 4.068523 4.661148 4.758930 5.827592 3.525197 18 C 3.195430 3.302565 4.246533 5.175670 2.897248 19 H 3.836425 3.813284 5.071554 6.052435 3.995971 20 C 2.872969 2.629286 3.839462 4.511426 2.488339 21 H 3.373791 2.780810 4.484369 5.065846 3.494787 22 C 2.739117 2.667768 3.177826 3.600919 1.483204 23 H 3.128195 2.813329 3.356238 3.421784 2.193496 11 12 13 14 15 11 H 0.000000 12 H 1.797212 0.000000 13 C 2.174381 2.165245 0.000000 14 H 2.274003 2.887384 1.125526 0.000000 15 H 2.887477 2.245940 1.126894 1.797217 0.000000 16 C 3.312581 3.279514 1.483204 2.141202 2.108320 17 H 4.190737 4.205220 2.193497 2.486863 2.538879 18 C 3.752621 3.614770 2.488334 3.285178 3.133096 19 H 4.834377 4.677399 3.494784 4.214596 4.041949 20 C 3.285136 3.133169 2.897238 3.752700 3.614648 21 H 4.214562 4.042010 3.995960 4.834474 4.677252 22 C 2.141201 2.108326 2.544796 3.312663 3.279420 23 H 2.486909 2.538823 3.525201 4.190841 4.205122 16 17 18 19 20 16 C 0.000000 17 H 1.101874 0.000000 18 C 1.345384 2.137921 0.000000 19 H 2.140769 2.501123 1.100138 0.000000 20 C 2.423840 3.436604 1.446878 2.186123 0.000000 21 H 3.393026 4.312455 2.186123 2.466572 1.100138 22 C 2.809460 3.907867 2.423841 3.393026 1.345384 23 H 3.907869 5.003561 3.436604 4.312450 2.137920 21 22 23 21 H 0.000000 22 C 2.140768 0.000000 23 H 2.501118 1.101874 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): 1.1627493 0.8152773 0.6457800 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 463.4431437816 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000274 0.000000 0.000184 Rot= 1.000000 0.000000 0.000005 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) = -0.803862747407E-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 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.77D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000741499 0.000000004 0.000154364 2 6 -0.002076051 -0.000000758 -0.001375546 3 8 -0.000741343 -0.000028570 0.000038463 4 6 -0.004272399 -0.000042272 -0.003581562 5 1 -0.000322936 -0.000006479 -0.000269400 6 6 -0.004272819 0.000043195 -0.003582105 7 1 -0.000323051 0.000006559 -0.000269545 8 6 -0.002075990 0.000001099 -0.001375582 9 8 -0.000740407 0.000028625 0.000039339 10 6 0.002214816 -0.000016707 0.001521284 11 1 0.000163254 0.000033763 -0.000159490 12 1 -0.000073527 -0.000006080 0.000246800 13 6 0.002213891 0.000016445 0.001521024 14 1 0.000163108 -0.000033933 -0.000159613 15 1 -0.000073739 0.000006242 0.000246836 16 6 0.004565457 0.000328030 0.002859998 17 1 0.000684935 0.000005920 0.000436284 18 6 0.000296926 0.000071997 0.000246803 19 1 -0.000067591 -0.000007005 -0.000040532 20 6 0.000296536 -0.000072346 0.000246455 21 1 -0.000067691 0.000006998 -0.000040612 22 6 0.004565253 -0.000328718 0.002860053 23 1 0.000684868 -0.000006010 0.000436285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565457 RMS 0.001480214 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 = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.004984673 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.24435 # 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 8 0 -2.024642 0.000187 0.315543 2 6 0 -1.441988 1.137473 -0.281883 3 8 0 -1.824290 2.223651 0.114143 4 6 0 -0.449282 0.675972 -1.300285 5 1 0 0.129626 1.379797 -1.898935 6 6 0 -0.449434 -0.676083 -1.300230 7 1 0 0.129328 -1.380086 -1.898812 8 6 0 -1.442268 -1.137279 -0.281816 9 8 0 -1.824865 -2.223338 0.114250 10 6 0 1.084680 -0.760919 1.488915 11 1 0 0.031311 -1.135796 1.619922 12 1 0 1.655349 -1.123464 2.390252 13 6 0 1.084943 0.761082 1.488790 14 1 0 0.031717 1.136340 1.619859 15 1 0 1.655849 1.123582 2.389995 16 6 0 1.693519 1.405519 0.299674 17 1 0 1.609952 2.503692 0.265153 18 6 0 2.364742 0.723287 -0.645282 19 1 0 2.884435 1.232636 -1.470388 20 6 0 2.364581 -0.723895 -0.645113 21 1 0 2.884192 -1.233551 -1.470082 22 6 0 1.693174 -1.405760 0.299976 23 1 0 1.609363 -2.503922 0.265702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410610 0.000000 3 O 2.241538 1.217692 0.000000 4 C 2.355704 1.495189 2.507302 0.000000 5 H 3.383505 2.267939 2.929566 1.090361 0.000000 6 C 2.355704 2.304600 3.507013 1.352055 2.218198 7 H 3.383505 3.379586 4.566786 2.218197 2.759883 8 C 1.410612 2.274752 3.405668 2.304599 3.379585 9 O 2.241539 3.405667 4.446989 3.507012 4.566785 10 C 3.409394 3.622660 4.388594 3.492468 4.119748 11 H 2.686783 3.309868 4.122682 3.470026 4.326688 12 H 4.371423 4.673932 5.337765 4.613839 5.195313 13 C 3.409543 3.108429 3.534458 3.184341 3.573810 14 H 2.687135 2.405916 2.625679 2.995086 3.528565 15 H 4.371656 4.090931 4.301282 4.272014 4.559597 16 C 3.974913 3.200229 3.616454 2.771950 2.698204 17 H 4.413654 3.388235 3.448948 3.167271 2.852680 18 C 4.551126 3.846401 4.513957 2.889637 2.645448 19 H 5.367263 4.487709 5.066057 3.384151 2.791823 20 C 4.551092 4.252834 5.177947 3.210406 3.315511 21 H 5.367235 5.074387 6.052422 3.845407 3.821143 22 C 3.974806 4.078705 5.057639 3.388888 3.878043 23 H 4.413506 4.782295 5.844903 4.099032 4.685995 6 7 8 9 10 6 C 0.000000 7 H 1.090361 0.000000 8 C 1.495188 2.267939 0.000000 9 O 2.507301 2.929567 1.217691 0.000000 10 C 3.184341 3.573900 3.108473 3.534661 0.000000 11 H 2.994951 3.528565 2.405835 2.625868 1.125736 12 H 4.271992 4.559679 4.090889 4.301372 1.126726 13 C 3.492618 4.119908 3.622928 4.388975 1.522000 14 H 3.470346 4.327005 3.310339 4.123251 2.173814 15 H 4.613975 5.195429 4.674227 5.338189 2.165530 16 C 3.388954 3.878097 4.078862 5.057867 2.545277 17 H 4.099081 4.686014 4.782457 5.845131 3.525789 18 C 3.210417 3.315508 4.252898 5.178059 2.897624 19 H 3.845366 3.821057 5.074402 6.052465 3.996355 20 C 2.889661 2.645507 3.846424 4.514025 2.488694 21 H 3.384180 2.791873 4.487705 5.066063 3.495324 22 C 2.771976 2.698322 3.200244 3.616563 1.483126 23 H 3.167298 2.852828 3.388206 3.448998 2.193081 11 12 13 14 15 11 H 0.000000 12 H 1.797515 0.000000 13 C 2.173817 2.165528 0.000000 14 H 2.272137 2.887283 1.125736 0.000000 15 H 2.887374 2.247046 1.126726 1.797520 0.000000 16 C 3.311235 3.281422 1.483126 2.139377 2.109585 17 H 4.192062 4.204089 2.193083 2.489117 2.534120 18 C 3.745963 3.623285 2.488690 3.277878 3.142558 19 H 4.826987 4.686833 3.495321 4.206768 4.052638 20 C 3.277834 3.142628 2.897615 3.746042 3.623169 21 H 4.206734 4.052697 3.996346 4.827083 4.686693 22 C 2.139375 2.109592 2.545275 3.311314 3.281332 23 H 2.489162 2.534067 3.525792 4.192162 4.203994 16 17 18 19 20 16 C 0.000000 17 H 1.101889 0.000000 18 C 1.344962 2.137392 0.000000 19 H 2.140394 2.500399 1.100144 0.000000 20 C 2.424325 3.437349 1.447182 2.186170 0.000000 21 H 3.393292 4.312971 2.186170 2.466187 1.100144 22 C 2.811279 3.910493 2.424326 3.393291 1.344962 23 H 3.910495 5.007615 3.437349 4.312967 2.137390 21 22 23 21 H 0.000000 22 C 2.140394 0.000000 23 H 2.500395 1.101889 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): 1.1594664 0.8098414 0.6432574 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 462.8857729965 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000278 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000003 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) = -0.813505143610E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.72D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000770281 0.000000013 0.000049262 2 6 -0.001918392 0.000000589 -0.001250053 3 8 -0.000777960 -0.000038999 -0.000018686 4 6 -0.003974325 -0.000031959 -0.003277069 5 1 -0.000323945 -0.000005333 -0.000270816 6 6 -0.003974736 0.000032813 -0.003277584 7 1 -0.000324056 0.000005410 -0.000270949 8 6 -0.001918356 -0.000000267 -0.001250101 9 8 -0.000777039 0.000039081 -0.000017870 10 6 0.002178849 -0.000015316 0.001458805 11 1 0.000165974 0.000030354 -0.000128225 12 1 -0.000042022 -0.000006345 0.000221771 13 6 0.002178072 0.000015035 0.001458573 14 1 0.000165852 -0.000030505 -0.000128328 15 1 -0.000042200 0.000006478 0.000221798 16 6 0.004160972 0.000253927 0.002584866 17 1 0.000614667 -0.000003616 0.000387766 18 6 0.000357156 0.000061247 0.000297241 19 1 -0.000055222 -0.000006096 -0.000029995 20 6 0.000356837 -0.000061565 0.000296962 21 1 -0.000055305 0.000006089 -0.000030060 22 6 0.004160842 -0.000254569 0.002584926 23 1 0.000614617 0.000003533 0.000387766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160972 RMS 0.001368857 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 = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004931010 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.50966 # 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 8 0 -2.026706 0.000188 0.315611 2 6 0 -1.448398 1.137442 -0.286038 3 8 0 -1.826375 2.223594 0.114053 4 6 0 -0.462640 0.675794 -1.311300 5 1 0 0.116508 1.379537 -1.909848 6 6 0 -0.462793 -0.675902 -1.311246 7 1 0 0.116206 -1.379823 -1.909730 8 6 0 -1.448678 -1.137247 -0.285971 9 8 0 -1.826948 -2.223281 0.114162 10 6 0 1.092200 -0.760904 1.493844 11 1 0 0.037144 -1.134892 1.615262 12 1 0 1.654760 -1.124024 2.399826 13 6 0 1.092460 0.761066 1.493717 14 1 0 0.037545 1.135431 1.615196 15 1 0 1.655255 1.124146 2.399570 16 6 0 1.707301 1.406279 0.308345 17 1 0 1.633857 2.505369 0.280313 18 6 0 2.366178 0.723414 -0.644298 19 1 0 2.882555 1.232460 -1.471675 20 6 0 2.366016 -0.724023 -0.644131 21 1 0 2.882309 -1.233375 -1.471371 22 6 0 1.706955 -1.406522 0.308647 23 1 0 1.633265 -2.505602 0.280861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410592 0.000000 3 O 2.241494 1.217648 0.000000 4 C 2.355756 1.495326 2.507407 0.000000 5 H 3.383584 2.268105 2.929744 1.090379 0.000000 6 C 2.355756 2.304493 3.506839 1.351696 2.217824 7 H 3.383584 3.379495 4.566611 2.217824 2.759360 8 C 1.410593 2.274689 3.405573 2.304493 3.379495 9 O 2.241494 3.405572 4.446875 3.506838 4.566611 10 C 3.419805 3.636803 4.396491 3.514322 4.137460 11 H 2.690162 3.314405 4.123804 3.477518 4.330710 12 H 4.377327 4.685903 5.343183 4.636290 5.216064 13 C 3.419951 3.124924 3.544300 3.208384 3.594334 14 H 2.690507 2.413032 2.629017 3.004302 3.534368 15 H 4.377557 4.104306 4.307450 4.296168 4.583017 16 C 3.989982 3.222422 3.632165 2.804551 2.729783 17 H 4.435865 3.419396 3.475665 3.205600 2.892515 18 C 4.554329 3.853669 4.516984 2.906780 2.663293 19 H 5.367842 4.491316 5.066646 3.394986 2.804397 20 C 4.554294 4.259465 5.180679 3.225818 3.329758 21 H 5.367812 5.077481 6.052761 3.854768 3.830043 22 C 3.989875 4.096542 5.069520 3.415759 3.900431 23 H 4.435716 4.805184 5.861931 4.129053 4.711057 6 7 8 9 10 6 C 0.000000 7 H 1.090379 0.000000 8 C 1.495326 2.268105 0.000000 9 O 2.507407 2.929745 1.217647 0.000000 10 C 3.208389 3.594432 3.124970 3.544502 0.000000 11 H 3.004174 3.534376 2.412957 2.629208 1.125946 12 H 4.296149 4.583105 4.104267 4.307542 1.126558 13 C 3.514471 4.137624 3.637068 4.396868 1.521970 14 H 3.477834 4.331027 3.314869 4.124365 2.173272 15 H 4.636427 5.216187 4.686196 5.343604 2.165822 16 C 3.415825 3.900488 4.096699 5.069747 2.545670 17 H 4.129102 4.711079 4.805346 5.862159 3.526271 18 C 3.225830 3.329759 4.259529 5.180789 2.897908 19 H 3.854729 3.829961 5.077498 6.052804 3.996645 20 C 2.906806 2.663356 3.853690 4.517050 2.488956 21 H 3.395014 2.804449 4.491310 5.066649 3.495743 22 C 2.804579 2.729908 3.222437 3.632271 1.483049 23 H 3.205630 2.892670 3.419367 3.475712 2.192726 11 12 13 14 15 11 H 0.000000 12 H 1.797871 0.000000 13 C 2.173275 2.165820 0.000000 14 H 2.270323 2.887242 1.125945 0.000000 15 H 2.887330 2.248170 1.126559 1.797875 0.000000 16 C 3.309835 3.283212 1.483049 2.137593 2.110813 17 H 4.193219 4.203006 2.192727 2.491356 2.529720 18 C 3.739427 3.631230 2.488952 3.270719 3.151370 19 H 4.819741 4.695637 3.495740 4.199079 4.062577 20 C 3.270676 3.151437 2.897900 3.739506 3.631119 21 H 4.199044 4.062634 3.996636 4.819836 4.695504 22 C 2.137591 2.110819 2.545669 3.309913 3.283125 23 H 2.491400 2.529670 3.526274 4.193315 4.202914 16 17 18 19 20 16 C 0.000000 17 H 1.101898 0.000000 18 C 1.344602 2.136952 0.000000 19 H 2.140071 2.499801 1.100148 0.000000 20 C 2.424727 3.437968 1.447436 2.186198 0.000000 21 H 3.393495 4.313379 2.186198 2.465835 1.100148 22 C 2.812801 3.912676 2.424728 3.393494 1.344601 23 H 3.912678 5.010970 3.437968 4.313376 2.136951 21 22 23 21 H 0.000000 22 C 2.140071 0.000000 23 H 2.499798 1.101898 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): 1.1562701 0.8043175 0.6406592 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 462.3220371910 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000281 0.000000 0.000160 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) = -0.822418690288E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.68D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000776849 0.000000022 -0.000019528 2 6 -0.001777162 0.000000923 -0.001139200 3 8 -0.000796587 -0.000044651 -0.000064912 4 6 -0.003709835 -0.000023816 -0.003010798 5 1 -0.000322843 -0.000004315 -0.000268726 6 6 -0.003710231 0.000024607 -0.003011277 7 1 -0.000322948 0.000004389 -0.000268845 8 6 -0.001777141 -0.000000623 -0.001139252 9 8 -0.000795698 0.000044752 -0.000064162 10 6 0.002126319 -0.000013786 0.001392759 11 1 0.000166009 0.000027182 -0.000100993 12 1 -0.000015732 -0.000006479 0.000199662 13 6 0.002125673 0.000013493 0.001392558 14 1 0.000165908 -0.000027316 -0.000101079 15 1 -0.000015879 0.000006587 0.000199682 16 6 0.003791928 0.000193858 0.002335398 17 1 0.000550366 -0.000010070 0.000343684 18 6 0.000419426 0.000052099 0.000343427 19 1 -0.000043012 -0.000005347 -0.000020352 20 6 0.000419181 -0.000052391 0.000343213 21 1 -0.000043079 0.000005340 -0.000020403 22 6 0.003791853 -0.000194454 0.002335460 23 1 0.000550331 0.000009994 0.000343685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791928 RMS 0.001268735 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 = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004809458 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.77497 # 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 8 0 -2.028923 0.000188 0.315534 2 6 0 -1.454820 1.137414 -0.290125 3 8 0 -1.828655 2.223518 0.113839 4 6 0 -0.476121 0.675639 -1.322252 5 1 0 0.102428 1.379291 -1.921515 6 6 0 -0.476275 -0.675745 -1.322200 7 1 0 0.102120 -1.379574 -1.921403 8 6 0 -1.455100 -1.137217 -0.290058 9 8 0 -1.829226 -2.223205 0.113950 10 6 0 1.100092 -0.760892 1.498915 11 1 0 0.043513 -1.134018 1.611333 12 1 0 1.655109 -1.124586 2.409105 13 6 0 1.100350 0.761053 1.498788 14 1 0 0.043909 1.134551 1.611263 15 1 0 1.655598 1.124714 2.408850 16 6 0 1.720852 1.406904 0.316811 17 1 0 1.656947 2.506731 0.294821 18 6 0 2.367959 0.723518 -0.643066 19 1 0 2.881070 1.232297 -1.472637 20 6 0 2.367797 -0.724128 -0.642898 21 1 0 2.880822 -1.233213 -1.472335 22 6 0 1.720505 -1.407149 0.317114 23 1 0 1.656355 -2.506967 0.295370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410567 0.000000 3 O 2.241425 1.217605 0.000000 4 C 2.355795 1.495451 2.507516 0.000000 5 H 3.383633 2.268250 2.929926 1.090395 0.000000 6 C 2.355796 2.304403 3.506689 1.351384 2.217487 7 H 3.383633 3.379402 4.566440 2.217486 2.758866 8 C 1.410569 2.274631 3.405469 2.304403 3.379402 9 O 2.241425 3.405468 4.446723 3.506688 4.566441 10 C 3.430797 3.651274 4.404850 3.536531 4.156328 11 H 2.694532 3.319630 4.125596 3.485799 4.336036 12 H 4.384089 4.698313 5.349267 4.658967 5.237794 13 C 3.430940 3.141775 3.554710 3.232773 3.616150 14 H 2.694870 2.421048 2.633368 3.014390 3.541729 15 H 4.384315 4.118170 4.314449 4.320535 4.607517 16 C 4.004955 3.244362 3.647884 2.836894 2.762275 17 H 4.457446 3.449679 3.501770 3.243117 2.932541 18 C 4.557926 3.861284 4.520451 2.924445 2.682742 19 H 5.368769 4.495251 5.067636 3.406350 2.818502 20 C 4.557891 4.266402 5.183771 3.241719 3.345315 21 H 5.368738 5.080874 6.053438 3.864623 3.840107 22 C 4.004848 4.114150 5.081300 3.442484 3.923504 23 H 4.457297 4.827393 5.878413 4.158501 4.736272 6 7 8 9 10 6 C 0.000000 7 H 1.090395 0.000000 8 C 1.495451 2.268250 0.000000 9 O 2.507516 2.929927 1.217605 0.000000 10 C 3.232781 3.616253 3.141823 3.554911 0.000000 11 H 3.014268 3.541744 2.420979 2.633559 1.126153 12 H 4.320520 4.607612 4.118135 4.314543 1.126393 13 C 3.536680 4.156495 3.651537 4.405222 1.521945 14 H 3.486111 4.336351 3.320088 4.126149 2.172752 15 H 4.659106 5.237923 4.698604 5.349684 2.166120 16 C 3.442550 3.923564 4.114306 5.081525 2.545987 17 H 4.158551 4.736296 4.827554 5.878640 3.526654 18 C 3.241732 3.345321 4.266466 5.183880 2.898110 19 H 3.864586 3.840029 5.080892 6.053481 3.996849 20 C 2.924472 2.682810 3.861305 4.520514 2.489135 21 H 3.406378 2.818557 4.495243 5.067636 3.496057 22 C 2.836926 2.762406 3.244378 3.647988 1.482975 23 H 3.243149 2.932702 3.449651 3.501814 2.192425 11 12 13 14 15 11 H 0.000000 12 H 1.798269 0.000000 13 C 2.172755 2.166118 0.000000 14 H 2.268569 2.887251 1.126153 0.000000 15 H 2.887338 2.249300 1.126394 1.798272 0.000000 16 C 3.308404 3.284883 1.482975 2.135865 2.111994 17 H 4.194213 4.201984 2.192426 2.493550 2.525687 18 C 3.733069 3.638597 2.489132 3.263764 3.159526 19 H 4.812696 4.703807 3.496055 4.191596 4.071769 20 C 3.263719 3.159591 2.898103 3.733147 3.638491 21 H 4.191559 4.071824 3.996842 4.812792 4.703679 22 C 2.135862 2.112000 2.545986 3.308480 3.284799 23 H 2.493593 2.525639 3.526656 4.194307 4.201893 16 17 18 19 20 16 C 0.000000 17 H 1.101901 0.000000 18 C 1.344294 2.136589 0.000000 19 H 2.139794 2.499313 1.100149 0.000000 20 C 2.425053 3.438470 1.447647 2.186211 0.000000 21 H 3.393641 4.313687 2.186210 2.465511 1.100149 22 C 2.814054 3.914460 2.425054 3.393640 1.344294 23 H 3.914461 5.013698 3.438470 4.313684 2.136588 21 22 23 21 H 0.000000 22 C 2.139793 0.000000 23 H 2.499310 1.101901 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): 1.1531596 0.7987197 0.6379896 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 461.7528065830 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000283 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000018 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) = -0.830675054132E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.64D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000763488 0.000000028 -0.000058904 2 6 -0.001649582 0.000000660 -0.001040550 3 8 -0.000800186 -0.000046824 -0.000100951 4 6 -0.003474168 -0.000017321 -0.002776720 5 1 -0.000320007 -0.000003533 -0.000263849 6 6 -0.003474541 0.000018055 -0.002777156 7 1 -0.000320105 0.000003605 -0.000263954 8 6 -0.001649572 -0.000000380 -0.001040603 9 8 -0.000799342 0.000046937 -0.000100268 10 6 0.002058805 -0.000012193 0.001323070 11 1 0.000163775 0.000024214 -0.000077403 12 1 0.000005879 -0.000006470 0.000179933 13 6 0.002058274 0.000011896 0.001322899 14 1 0.000163690 -0.000024331 -0.000077473 15 1 0.000005760 0.000006556 0.000179948 16 6 0.003453571 0.000145603 0.002108604 17 1 0.000491518 -0.000014049 0.000303712 18 6 0.000483193 0.000044055 0.000385166 19 1 -0.000030739 -0.000004699 -0.000011427 20 6 0.000483015 -0.000044325 0.000385008 21 1 -0.000030789 0.000004691 -0.000011466 22 6 0.003453543 -0.000146157 0.002108669 23 1 0.000491496 0.000013981 0.000303714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474541 RMS 0.001177953 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 = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004626922 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.04028 # 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 8 0 -2.031243 0.000188 0.315369 2 6 0 -1.461254 1.137386 -0.294148 3 8 0 -1.831102 2.223430 0.113512 4 6 0 -0.489747 0.675504 -1.333164 5 1 0 0.087429 1.379074 -1.933868 6 6 0 -0.489902 -0.675606 -1.333114 7 1 0 0.087117 -1.379353 -1.933761 8 6 0 -1.461534 -1.137188 -0.294081 9 8 0 -1.831670 -2.223116 0.113625 10 6 0 1.108297 -0.760882 1.504098 11 1 0 0.050349 -1.133177 1.608118 12 1 0 1.656340 -1.125144 2.418080 13 6 0 1.108553 0.761042 1.503970 14 1 0 0.050741 1.133707 1.608046 15 1 0 1.656824 1.125276 2.417827 16 6 0 1.734146 1.407410 0.325054 17 1 0 1.679157 2.507815 0.308640 18 6 0 2.370131 0.723605 -0.641567 19 1 0 2.880059 1.232148 -1.473242 20 6 0 2.369968 -0.724216 -0.641401 21 1 0 2.879808 -1.233064 -1.472942 22 6 0 1.733799 -1.407658 0.325357 23 1 0 1.678562 -2.508053 0.309190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410538 0.000000 3 O 2.241341 1.217565 0.000000 4 C 2.355827 1.495566 2.507624 0.000000 5 H 3.383662 2.268373 2.930096 1.090408 0.000000 6 C 2.355828 2.304326 3.506558 1.351110 2.217189 7 H 3.383662 3.379314 4.566282 2.217189 2.758427 8 C 1.410540 2.274575 3.405358 2.304325 3.379314 9 O 2.241341 3.405357 4.446545 3.506558 4.566283 10 C 3.442241 3.666020 4.413606 3.559074 4.176266 11 H 2.699768 3.325510 4.128016 3.494878 4.342632 12 H 4.391587 4.711116 5.355953 4.681865 5.260423 13 C 3.442382 3.158920 3.565603 3.257486 3.639147 14 H 2.700100 2.429914 2.638648 3.025359 3.550593 15 H 4.391810 4.132477 4.322203 4.345112 4.632998 16 C 4.019767 3.266023 3.663554 2.868985 2.795570 17 H 4.478315 3.479024 3.527161 3.279791 2.972625 18 C 4.561924 3.869292 4.524376 2.942706 2.703777 19 H 5.370078 4.499582 5.069069 3.418342 2.834175 20 C 4.561889 4.273688 5.187243 3.258177 3.362184 21 H 5.370046 5.084625 6.054491 3.875058 3.851377 22 C 4.019661 4.131513 5.092955 3.469065 3.947215 23 H 4.478166 4.848886 5.894316 4.187353 4.761594 6 7 8 9 10 6 C 0.000000 7 H 1.090407 0.000000 8 C 1.495565 2.268373 0.000000 9 O 2.507624 2.930097 1.217564 0.000000 10 C 3.257497 3.639257 3.158970 3.565803 0.000000 11 H 3.025242 3.550614 2.429850 2.638839 1.126356 12 H 4.345100 4.633099 4.132445 4.322299 1.126233 13 C 3.559222 4.176436 3.666281 4.413974 1.521924 14 H 3.495187 4.342947 3.325963 4.128562 2.172256 15 H 4.682005 5.260558 4.711406 5.356367 2.166420 16 C 3.469131 3.947278 4.131668 5.093178 2.546237 17 H 4.187403 4.761620 4.849047 5.894543 3.526951 18 C 3.258192 3.362194 4.273751 5.187351 2.898242 19 H 3.875022 3.851303 5.084643 6.054534 3.996981 20 C 2.942735 2.703850 3.869313 4.524436 2.489241 21 H 3.418371 2.834233 4.499573 5.069065 3.496280 22 C 2.869020 2.795707 3.266039 3.663656 1.482903 23 H 3.279827 2.972792 3.478996 3.527204 2.192171 11 12 13 14 15 11 H 0.000000 12 H 1.798696 0.000000 13 C 2.172259 2.166418 0.000000 14 H 2.266884 2.887301 1.126356 0.000000 15 H 2.887387 2.250420 1.126234 1.798699 0.000000 16 C 3.306964 3.286434 1.482903 2.134206 2.113121 17 H 4.195054 4.201030 2.192172 2.495669 2.522020 18 C 3.726944 3.645382 2.489239 3.257071 3.167024 19 H 4.805913 4.711338 3.496279 4.184383 4.080214 20 C 3.257026 3.167086 2.898236 3.727023 3.645280 21 H 4.184346 4.080267 3.996975 4.806008 4.711215 22 C 2.134203 2.113127 2.546236 3.307039 3.286352 23 H 2.495712 2.521973 3.526952 4.195145 4.200941 16 17 18 19 20 16 C 0.000000 17 H 1.101900 0.000000 18 C 1.344032 2.136292 0.000000 19 H 2.139556 2.498919 1.100148 0.000000 20 C 2.425311 3.438869 1.447821 2.186209 0.000000 21 H 3.393736 4.313905 2.186209 2.465212 1.100148 22 C 2.815068 3.915889 2.425312 3.393736 1.344032 23 H 3.915891 5.015868 3.438869 4.313903 2.136291 21 22 23 21 H 0.000000 22 C 2.139556 0.000000 23 H 2.498916 1.101900 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): 1.1501338 0.7930622 0.6352527 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 461.1789799416 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000283 0.000000 0.000138 Rot= 1.000000 0.000000 -0.000024 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) = -0.838334903192E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.64D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000733022 0.000000029 -0.000075046 2 6 -0.001533422 0.000000062 -0.000952105 3 8 -0.000791498 -0.000046586 -0.000127638 4 6 -0.003263372 -0.000012094 -0.002569859 5 1 -0.000315771 -0.000003035 -0.000256836 6 6 -0.003263717 0.000012774 -0.002570250 7 1 -0.000315860 0.000003107 -0.000256926 8 6 -0.001533422 0.000000201 -0.000952153 9 8 -0.000790710 0.000046706 -0.000127022 10 6 0.001978323 -0.000010602 0.001250026 11 1 0.000159658 0.000021415 -0.000057134 12 1 0.000023306 -0.000006316 0.000162178 13 6 0.001977889 0.000010306 0.001249883 14 1 0.000159588 -0.000021517 -0.000057190 15 1 0.000023211 0.000006385 0.000162188 16 6 0.003142439 0.000107374 0.001902177 17 1 0.000437683 -0.000016067 0.000267557 18 6 0.000547688 0.000036818 0.000422376 19 1 -0.000018323 -0.000004119 -0.000003133 20 6 0.000547569 -0.000037072 0.000422264 21 1 -0.000018360 0.000004111 -0.000003163 22 6 0.003142451 -0.000107884 0.001902248 23 1 0.000437671 0.000016005 0.000267560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263717 RMS 0.001095118 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 = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004392907 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30559 # 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 8 0 -2.033618 0.000188 0.315169 2 6 0 -1.467700 1.137359 -0.298107 3 8 0 -1.833689 2.223334 0.113085 4 6 0 -0.503542 0.675385 -1.344057 5 1 0 0.071552 1.378894 -1.946842 6 6 0 -0.503698 -0.675484 -1.344008 7 1 0 0.071236 -1.379170 -1.946740 8 6 0 -1.467980 -1.137159 -0.298040 9 8 0 -1.834254 -2.223020 0.113200 10 6 0 1.116754 -0.760874 1.509359 11 1 0 0.057581 -1.132377 1.605597 12 1 0 1.658390 -1.125690 2.426743 13 6 0 1.117008 0.761033 1.509231 14 1 0 0.057969 1.132901 1.605523 15 1 0 1.658870 1.125825 2.426491 16 6 0 1.747159 1.407813 0.333058 17 1 0 1.700426 2.508657 0.321743 18 6 0 2.372739 0.723675 -0.639788 19 1 0 2.879606 1.232010 -1.473455 20 6 0 2.372576 -0.724287 -0.639622 21 1 0 2.879354 -1.232927 -1.473157 22 6 0 1.746812 -1.408062 0.333361 23 1 0 1.699831 -2.508898 0.322294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410506 0.000000 3 O 2.241247 1.217526 0.000000 4 C 2.355856 1.495672 2.507729 0.000000 5 H 3.383676 2.268472 2.930243 1.090416 0.000000 6 C 2.355856 2.304259 3.506443 1.350869 2.216933 7 H 3.383677 3.379235 4.566142 2.216932 2.758063 8 C 1.410507 2.274518 3.405244 2.304259 3.379235 9 O 2.241248 3.405243 4.446354 3.506443 4.566142 10 C 3.454004 3.680981 4.422691 3.581924 4.197187 11 H 2.705738 3.332007 4.131015 3.504756 4.350460 12 H 4.399689 4.724260 5.363169 4.704970 5.283866 13 C 3.454144 3.176288 3.576892 3.282494 3.663219 14 H 2.706065 2.439568 2.644765 3.037208 3.560898 15 H 4.399910 4.147169 4.330628 4.369891 4.659363 16 C 4.034352 3.287375 3.679121 2.900830 2.829566 17 H 4.498393 3.507377 3.551748 3.315607 3.012653 18 C 4.566329 3.877738 4.528778 2.961641 2.726383 19 H 5.371809 4.504384 5.070994 3.431073 2.851462 20 C 4.566293 4.281364 5.191117 3.275265 3.380371 21 H 5.371776 5.088799 6.055962 3.886168 3.863902 22 C 4.034247 4.148615 5.104464 3.495508 3.971517 23 H 4.498245 4.869634 5.909615 4.215594 4.786982 6 7 8 9 10 6 C 0.000000 7 H 1.090416 0.000000 8 C 1.495671 2.268472 0.000000 9 O 2.507728 2.930244 1.217526 0.000000 10 C 3.282508 3.663334 3.176339 3.577091 0.000000 11 H 3.037097 3.560926 2.439507 2.644956 1.126554 12 H 4.369882 4.659470 4.147139 4.330725 1.126079 13 C 3.582072 4.197360 3.681239 4.423055 1.521907 14 H 3.505062 4.350775 3.332454 4.131555 2.171787 15 H 4.705112 5.284006 4.724549 5.363580 2.166715 16 C 3.495574 3.971582 4.148769 5.104685 2.546429 17 H 4.215643 4.787010 4.869795 5.909841 3.527172 18 C 3.275281 3.380384 4.281427 5.191223 2.898313 19 H 3.886134 3.863832 5.088818 6.056004 3.997051 20 C 2.961671 2.726462 3.877758 4.528836 2.489286 21 H 3.431103 2.851525 4.504374 5.070988 3.496426 22 C 2.900868 2.829709 3.287392 3.679221 1.482834 23 H 3.315646 3.012826 3.507351 3.551789 2.191961 11 12 13 14 15 11 H 0.000000 12 H 1.799143 0.000000 13 C 2.171790 2.166713 0.000000 14 H 2.265278 2.887383 1.126553 0.000000 15 H 2.887467 2.251515 1.126079 1.799145 0.000000 16 C 3.305540 3.287861 1.482834 2.132628 2.114184 17 H 4.195754 4.200151 2.191961 2.497690 2.518713 18 C 3.721107 3.651583 2.489284 3.250699 3.173862 19 H 4.799449 4.718227 3.496425 4.177506 4.087915 20 C 3.250653 3.173922 2.898308 3.721186 3.651484 21 H 4.177468 4.087967 3.997046 4.799544 4.718108 22 C 2.132625 2.114190 2.546428 3.305614 3.287781 23 H 2.497732 2.518668 3.527173 4.195842 4.200064 16 17 18 19 20 16 C 0.000000 17 H 1.101894 0.000000 18 C 1.343810 2.136050 0.000000 19 H 2.139353 2.498605 1.100145 0.000000 20 C 2.425511 3.439177 1.447962 2.186197 0.000000 21 H 3.393786 4.314046 2.186197 2.464938 1.100145 22 C 2.815875 3.917011 2.425511 3.393787 1.343810 23 H 3.917012 5.017556 3.439177 4.314044 2.136049 21 22 23 21 H 0.000000 22 C 2.139353 0.000000 23 H 2.498603 1.101894 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): 1.1471920 0.7873588 0.6324533 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 460.6014951517 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000282 0.000000 0.000128 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) = -0.845450921283E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000688525 0.000000030 -0.000073359 2 6 -0.001426981 -0.000000696 -0.000872321 3 8 -0.000772976 -0.000044797 -0.000145878 4 6 -0.003074229 -0.000007848 -0.002386180 5 1 -0.000310439 -0.000002835 -0.000248266 6 6 -0.003074539 0.000008481 -0.002386523 7 1 -0.000310519 0.000002905 -0.000248343 8 6 -0.001426985 0.000000942 -0.000872363 9 8 -0.000772253 0.000044919 -0.000145326 10 6 0.001887139 -0.000009075 0.001174247 11 1 0.000154021 0.000018781 -0.000039927 12 1 0.000036989 -0.000006030 0.000146104 13 6 0.001886791 0.000008783 0.001174131 14 1 0.000153964 -0.000018870 -0.000039971 15 1 0.000036914 0.000006083 0.000146111 16 6 0.002856172 0.000077620 0.001714394 17 1 0.000388528 -0.000016565 0.000234971 18 6 0.000611956 0.000030224 0.000455023 19 1 -0.000005816 -0.000003589 0.000004551 20 6 0.000611888 -0.000030463 0.000454952 21 1 -0.000005840 0.000003580 0.000004531 22 6 0.002856215 -0.000078090 0.001714466 23 1 0.000388524 0.000016510 0.000234975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074539 RMS 0.001019259 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 = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004120542 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.57090 # 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 8 0 -2.035994 0.000188 0.314988 2 6 0 -1.474157 1.137330 -0.302002 3 8 0 -1.836388 2.223237 0.112576 4 6 0 -0.517528 0.675280 -1.354950 5 1 0 0.054833 1.378755 -1.960379 6 6 0 -0.517686 -0.675377 -1.354903 7 1 0 0.054513 -1.379028 -1.960280 8 6 0 -1.474437 -1.137130 -0.301936 9 8 0 -1.836952 -2.222922 0.112692 10 6 0 1.125395 -0.760868 1.514661 11 1 0 0.065133 -1.131621 1.603737 12 1 0 1.661185 -1.126215 2.435082 13 6 0 1.125648 0.761025 1.514532 14 1 0 0.065518 1.132141 1.603660 15 1 0 1.661662 1.126352 2.434831 16 6 0 1.759868 1.408126 0.340809 17 1 0 1.720705 2.509294 0.334109 18 6 0 2.375829 0.723731 -0.637715 19 1 0 2.879800 1.231883 -1.473242 20 6 0 2.375666 -0.724344 -0.637549 21 1 0 2.879548 -1.232801 -1.472945 22 6 0 1.759522 -1.408377 0.341113 23 1 0 1.720110 -2.509538 0.334661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410472 0.000000 3 O 2.241152 1.217489 0.000000 4 C 2.355882 1.495770 2.507826 0.000000 5 H 3.383681 2.268548 2.930359 1.090422 0.000000 6 C 2.355882 2.304201 3.506341 1.350656 2.216717 7 H 3.383682 3.379168 4.566021 2.216717 2.757783 8 C 1.410473 2.274460 3.405128 2.304200 3.379168 9 O 2.241152 3.405127 4.446159 3.506341 4.566021 10 C 3.465949 3.696092 4.432030 3.605050 4.219004 11 H 2.712305 3.339071 4.134539 3.515424 4.359474 12 H 4.408256 4.737683 5.370836 4.728268 5.308043 13 C 3.466087 3.193805 3.588482 3.307764 3.688257 14 H 2.712628 2.449934 2.651617 3.049924 3.572577 15 H 4.408474 4.162180 4.339629 4.394858 4.686521 16 C 4.048646 3.308392 3.694531 2.932439 2.864171 17 H 4.517607 3.534695 3.575447 3.350555 3.052528 18 C 4.571143 3.886665 4.533678 2.981324 2.750549 19 H 5.374000 4.509733 5.073464 3.444654 2.870421 20 C 4.571107 4.289471 5.195414 3.293051 3.399878 21 H 5.373967 5.093464 6.057898 3.898053 3.877736 22 C 4.048541 4.165442 5.115801 3.521820 3.996366 23 H 4.517459 4.889615 5.924286 4.243215 4.812398 6 7 8 9 10 6 C 0.000000 7 H 1.090421 0.000000 8 C 1.495770 2.268547 0.000000 9 O 2.507826 2.930360 1.217489 0.000000 10 C 3.307782 3.688377 3.193857 3.588679 0.000000 11 H 3.049817 3.572610 2.449877 2.651807 1.126742 12 H 4.394852 4.686632 4.162153 4.339726 1.125933 13 C 3.605198 4.219179 3.696348 4.432391 1.521893 14 H 3.515728 4.359789 3.339513 4.135073 2.171347 15 H 4.728411 5.308188 4.737970 5.371244 2.167002 16 C 3.521885 3.996433 4.165595 5.116020 2.546570 17 H 4.243264 4.812428 4.889775 5.924510 3.527330 18 C 3.293068 3.399895 4.289534 5.195517 2.898334 19 H 3.898020 3.877669 5.093483 6.057938 3.997069 20 C 2.981356 2.750633 3.886685 4.533734 2.489281 21 H 3.444685 2.870488 4.509723 5.073455 3.496507 22 C 2.932480 2.864320 3.308411 3.694629 1.482768 23 H 3.350598 3.052707 3.534670 3.575487 2.191787 11 12 13 14 15 11 H 0.000000 12 H 1.799596 0.000000 13 C 2.171349 2.166999 0.000000 14 H 2.263762 2.887488 1.126742 0.000000 15 H 2.887571 2.252567 1.125933 1.799599 0.000000 16 C 3.304153 3.289164 1.482767 2.131146 2.115175 17 H 4.196324 4.199351 2.191788 2.499591 2.515759 18 C 3.715610 3.657198 2.489279 3.244703 3.180044 19 H 4.793360 4.724473 3.496505 4.171026 4.094879 20 C 3.244657 3.180102 2.898331 3.715689 3.657102 21 H 4.170988 4.094929 3.997064 4.793455 4.724358 22 C 2.131143 2.115182 2.546569 3.304226 3.289086 23 H 2.499632 2.515716 3.527331 4.196411 4.199265 16 17 18 19 20 16 C 0.000000 17 H 1.101885 0.000000 18 C 1.343620 2.135852 0.000000 19 H 2.139180 2.498359 1.100141 0.000000 20 C 2.425659 3.439405 1.448075 2.186175 0.000000 21 H 3.393800 4.314121 2.186175 2.464685 1.100141 22 C 2.816503 3.917870 2.425660 3.393801 1.343620 23 H 3.917870 5.018832 3.439406 4.314119 2.135852 21 22 23 21 H 0.000000 22 C 2.139180 0.000000 23 H 2.498357 1.101885 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): 1.1443338 0.7816235 0.6295968 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 460.0213568195 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000280 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000033 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) = -0.852070267234E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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 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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.84D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000633090 0.000000030 -0.000058517 2 6 -0.001329003 -0.000001502 -0.000800048 3 8 -0.000746749 -0.000042114 -0.000156632 4 6 -0.002904154 -0.000004373 -0.002222437 5 1 -0.000304301 -0.000002922 -0.000238637 6 6 -0.002904430 0.000004962 -0.002222733 7 1 -0.000304372 0.000002989 -0.000238700 8 6 -0.001329007 0.000001730 -0.000800082 9 8 -0.000746096 0.000042235 -0.000156146 10 6 0.001787654 -0.000007652 0.001096614 11 1 0.000147202 0.000016320 -0.000025568 12 1 0.000047323 -0.000005630 0.000131504 13 6 0.001787377 0.000007370 0.001096521 14 1 0.000147155 -0.000016396 -0.000025600 15 1 0.000047267 0.000005671 0.000131510 16 6 0.002593265 0.000054950 0.001543973 17 1 0.000343818 -0.000015935 0.000205752 18 6 0.000674854 0.000024200 0.000483110 19 1 0.000006659 -0.000003098 0.000011628 20 6 0.000674830 -0.000024428 0.000483071 21 1 0.000006645 0.000003089 0.000011614 22 6 0.002593332 -0.000055380 0.001544048 23 1 0.000343821 0.000015887 0.000205757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904430 RMS 0.000949733 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= -0.0000001581 Current lowest Hessian eigenvalue = 0.0000003132 Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003828175 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.83621 # 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 8 0 -2.038322 0.000188 0.314871 2 6 0 -1.480621 1.137301 -0.305833 3 8 0 -1.839174 2.223141 0.112000 4 6 0 -0.531729 0.675187 -1.365860 5 1 0 0.037305 1.378660 -1.974423 6 6 0 -0.531888 -0.675281 -1.365814 7 1 0 0.036981 -1.378929 -1.974328 8 6 0 -1.480900 -1.137099 -0.305767 9 8 0 -1.839735 -2.222826 0.112118 10 6 0 1.134154 -0.760864 1.519964 11 1 0 0.072928 -1.130915 1.602492 12 1 0 1.664641 -1.126711 2.443088 13 6 0 1.134406 0.761019 1.519835 14 1 0 0.073310 1.131431 1.602414 15 1 0 1.665116 1.126851 2.442837 16 6 0 1.772255 1.408364 0.348296 17 1 0 1.739957 2.509760 0.345728 18 6 0 2.379444 0.723775 -0.635339 19 1 0 2.880730 1.231767 -1.472571 20 6 0 2.379281 -0.724389 -0.635174 21 1 0 2.880476 -1.232685 -1.472274 22 6 0 1.771909 -1.408617 0.348600 23 1 0 1.739362 -2.510007 0.346280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410436 0.000000 3 O 2.241057 1.217453 0.000000 4 C 2.355908 1.495862 2.507917 0.000000 5 H 3.383678 2.268600 2.930441 1.090423 0.000000 6 C 2.355908 2.304150 3.506249 1.350467 2.216542 7 H 3.383678 3.379113 4.565921 2.216542 2.757589 8 C 1.410437 2.274401 3.405012 2.304150 3.379113 9 O 2.241057 3.405011 4.445967 3.506248 4.565921 10 C 3.477938 3.711282 4.441546 3.628414 4.241625 11 H 2.719327 3.346643 4.138525 3.526858 4.369617 12 H 4.417142 4.751314 5.378866 4.751732 5.332871 13 C 3.478074 3.211388 3.600275 3.333258 3.714155 14 H 2.719645 2.460923 2.659091 3.063476 3.585552 15 H 4.417359 4.177434 4.349104 4.419989 4.714378 16 C 4.062582 3.329048 3.709733 2.963819 2.899303 17 H 4.535890 3.560940 3.598189 3.384635 3.092170 18 C 4.576367 3.896111 4.539092 3.001824 2.776263 19 H 5.376690 4.515703 5.076532 3.459197 2.891106 20 C 4.576331 4.298045 5.200150 3.311600 3.420710 21 H 5.376657 5.098685 6.060343 3.910811 3.892930 22 C 4.062479 4.181977 5.126946 3.548008 4.021717 23 H 4.535742 4.908808 5.938308 4.270215 4.837809 6 7 8 9 10 6 C 0.000000 7 H 1.090423 0.000000 8 C 1.495861 2.268599 0.000000 9 O 2.507916 2.930441 1.217453 0.000000 10 C 3.333278 3.714280 3.211442 3.600470 0.000000 11 H 3.063372 3.585589 2.460869 2.659280 1.126920 12 H 4.419985 4.714494 4.177409 4.349200 1.125797 13 C 3.628562 4.241803 3.711536 4.441904 1.521883 14 H 3.527160 4.369933 3.347082 4.139054 2.170937 15 H 4.751876 5.333020 4.751601 5.379272 2.167275 16 C 3.548073 4.021786 4.182129 5.127162 2.546670 17 H 4.270263 4.837840 4.908967 5.938530 3.527436 18 C 3.311617 3.420729 4.298108 5.200252 2.898316 19 H 3.910778 3.892865 5.098703 6.060383 3.997045 20 C 3.001858 2.776351 3.896131 4.539147 2.489235 21 H 3.459229 2.891178 4.515693 5.076522 3.496534 22 C 2.963863 2.899457 3.329067 3.709830 1.482704 23 H 3.384681 3.092355 3.560917 3.598228 2.191646 11 12 13 14 15 11 H 0.000000 12 H 1.800047 0.000000 13 C 2.170940 2.167273 0.000000 14 H 2.262346 2.887607 1.126919 0.000000 15 H 2.887689 2.253562 1.125797 1.800049 0.000000 16 C 3.302825 3.290340 1.482704 2.129769 2.116088 17 H 4.196779 4.198632 2.191647 2.501352 2.513146 18 C 3.710496 3.662233 2.489234 3.239132 3.185577 19 H 4.787695 4.730081 3.496533 4.164997 4.101115 20 C 3.239085 3.185634 2.898312 3.710575 3.662140 21 H 4.164958 4.101164 3.997041 4.787790 4.729969 22 C 2.129766 2.116094 2.546669 3.302898 3.290263 23 H 2.501393 2.513104 3.527437 4.196864 4.198547 16 17 18 19 20 16 C 0.000000 17 H 1.101872 0.000000 18 C 1.343458 2.135692 0.000000 19 H 2.139032 2.498168 1.100136 0.000000 20 C 2.425764 3.439568 1.448164 2.186145 0.000000 21 H 3.393784 4.314141 2.186145 2.464452 1.100136 22 C 2.816982 3.918509 2.425764 3.393785 1.343458 23 H 3.918509 5.019767 3.439568 4.314140 2.135691 21 22 23 21 H 0.000000 22 C 2.139032 0.000000 23 H 2.498166 1.101873 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): 1.1415590 0.7758703 0.6266889 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 459.4396658951 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000275 0.000000 0.000109 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) = -0.858236373357E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.32D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.71D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000569643 0.000000027 -0.000034552 2 6 -0.001238615 -0.000002315 -0.000734432 3 8 -0.000714638 -0.000039016 -0.000160907 4 6 -0.002751072 -0.000001482 -0.002076017 5 1 -0.000297607 -0.000003268 -0.000228370 6 6 -0.002751312 0.000002032 -0.002076266 7 1 -0.000297669 0.000003334 -0.000228421 8 6 -0.001238618 0.000002526 -0.000734457 9 8 -0.000714058 0.000039134 -0.000160482 10 6 0.001682292 -0.000006363 0.001018162 11 1 0.000139513 0.000014044 -0.000013868 12 1 0.000054668 -0.000005143 0.000118236 13 6 0.001682074 0.000006093 0.001018090 14 1 0.000139475 -0.000014109 -0.000013892 15 1 0.000054626 0.000005173 0.000118240 16 6 0.002352800 0.000038096 0.001389941 17 1 0.000303391 -0.000014525 0.000179724 18 6 0.000735136 0.000018730 0.000506690 19 1 0.000018917 -0.000002642 0.000018081 20 6 0.000735144 -0.000018949 0.000506676 21 1 0.000018911 0.000002632 0.000018072 22 6 0.002352887 -0.000038490 0.001390019 23 1 0.000303399 0.000014482 0.000179732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751312 RMS 0.000886119 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 = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003540635 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.10152 # 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 8 0 -2.040550 0.000188 0.314859 2 6 0 -1.487084 1.137271 -0.309597 3 8 0 -1.842019 2.223049 0.111376 4 6 0 -0.546160 0.675104 -1.376801 5 1 0 0.019003 1.378607 -1.988924 6 6 0 -0.546321 -0.675195 -1.376757 7 1 0 0.018676 -1.378873 -1.988833 8 6 0 -1.487364 -1.137068 -0.309531 9 8 0 -1.842578 -2.222733 0.111496 10 6 0 1.142960 -0.760860 1.525231 11 1 0 0.080887 -1.130262 1.601807 12 1 0 1.668663 -1.127173 2.450751 13 6 0 1.143211 0.761014 1.525101 14 1 0 0.081267 1.130776 1.601728 15 1 0 1.669136 1.127314 2.450500 16 6 0 1.784302 1.408541 0.355510 17 1 0 1.758156 2.510088 0.356600 18 6 0 2.383619 0.723808 -0.632655 19 1 0 2.882474 1.231659 -1.471414 20 6 0 2.383456 -0.724424 -0.632489 21 1 0 2.882220 -1.232578 -1.471118 22 6 0 1.783957 -1.408796 0.355815 23 1 0 1.757561 -2.510337 0.357152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410400 0.000000 3 O 2.240966 1.217420 0.000000 4 C 2.355934 1.495948 2.507998 0.000000 5 H 3.383669 2.268630 2.930486 1.090422 0.000000 6 C 2.355935 2.304105 3.506165 1.350299 2.216403 7 H 3.383669 3.379072 4.565841 2.216403 2.757480 8 C 1.410401 2.274340 3.404898 2.304104 3.379072 9 O 2.240966 3.404897 4.445782 3.506164 4.565841 10 C 3.489833 3.726476 4.451157 3.651973 4.264960 11 H 2.726656 3.354655 4.142904 3.539017 4.380823 12 H 4.426199 4.765078 5.387165 4.775332 5.358267 13 C 3.489968 3.228952 3.612169 3.358927 3.740806 14 H 2.726971 2.472434 2.667066 3.077814 3.599733 15 H 4.426415 4.192846 4.358939 4.445252 4.742845 16 C 4.076102 3.349317 3.724679 2.994977 2.934885 17 H 4.553187 3.586088 3.619916 3.417853 3.131514 18 C 4.581996 3.906106 4.545033 3.023199 2.803505 19 H 5.379912 4.522362 5.080247 3.474800 2.913567 20 C 4.581960 4.307116 5.205341 3.330965 3.442861 21 H 5.379879 5.104521 6.063340 3.924531 3.909530 22 C 4.075999 4.198207 5.137874 3.574079 4.047527 23 H 4.553040 4.927202 5.951666 4.296599 4.863183 6 7 8 9 10 6 C 0.000000 7 H 1.090422 0.000000 8 C 1.495948 2.268629 0.000000 9 O 2.507998 2.930486 1.217419 0.000000 10 C 3.358949 3.740935 3.229007 3.612362 0.000000 11 H 3.077713 3.599774 2.472382 2.667253 1.127085 12 H 4.445250 4.742965 4.192822 4.359035 1.125672 13 C 3.652121 4.265140 3.726729 4.451512 1.521874 14 H 3.539317 4.381139 3.355090 4.143428 2.170560 15 H 4.775477 5.358420 4.765364 5.387569 2.167530 16 C 3.574144 4.047598 4.198357 5.138089 2.546736 17 H 4.296646 4.863215 4.927360 5.951887 3.527501 18 C 3.330983 3.442883 4.307178 5.205441 2.898265 19 H 3.924498 3.909467 5.104539 6.063378 3.996989 20 C 3.023235 2.803597 3.906126 4.545086 2.489159 21 H 3.474835 2.913643 4.522353 5.080236 3.496519 22 C 2.995024 2.935044 3.349337 3.724774 1.482643 23 H 3.417903 3.131706 3.586066 3.619954 2.191532 11 12 13 14 15 11 H 0.000000 12 H 1.800485 0.000000 13 C 2.170562 2.167528 0.000000 14 H 2.261038 2.887732 1.127084 0.000000 15 H 2.887813 2.254487 1.125672 1.800487 0.000000 16 C 3.301575 3.291390 1.482643 2.128507 2.116917 17 H 4.197133 4.197993 2.191532 2.502959 2.510858 18 C 3.705802 3.666699 2.489157 3.234024 3.190478 19 H 4.782494 4.735061 3.496519 4.159463 4.106640 20 C 3.233977 3.190533 2.898263 3.705882 3.666607 21 H 4.159424 4.106688 3.996985 4.782589 4.734951 22 C 2.128503 2.116923 2.546735 3.301648 3.291314 23 H 2.503000 2.510817 3.527502 4.197217 4.197908 16 17 18 19 20 16 C 0.000000 17 H 1.101858 0.000000 18 C 1.343320 2.135562 0.000000 19 H 2.138906 2.498020 1.100130 0.000000 20 C 2.425833 3.439675 1.448232 2.186109 0.000000 21 H 3.393745 4.314119 2.186109 2.464237 1.100130 22 C 2.817337 3.918969 2.425833 3.393745 1.343320 23 H 3.918970 5.020426 3.439675 4.314119 2.135561 21 22 23 21 H 0.000000 22 C 2.138906 0.000000 23 H 2.498019 1.101858 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): 1.1388678 0.7701140 0.6237368 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 458.8576428365 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000270 0.000000 0.000100 Rot= 1.000000 0.000000 -0.000039 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) = -0.863990069859E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000500924 0.000000020 -0.000004855 2 6 -0.001155164 -0.000003092 -0.000674855 3 8 -0.000678183 -0.000035852 -0.000159734 4 6 -0.002613270 0.000000946 -0.001944788 5 1 -0.000290585 -0.000003839 -0.000217798 6 6 -0.002613465 -0.000000432 -0.001944987 7 1 -0.000290637 0.000003903 -0.000217838 8 6 -0.001155166 0.000003291 -0.000674866 9 8 -0.000677677 0.000035964 -0.000159364 10 6 0.001573411 -0.000005231 0.000939994 11 1 0.000131242 0.000011971 -0.000004649 12 1 0.000059360 -0.000004597 0.000106197 13 6 0.001573243 0.000004975 0.000939939 14 1 0.000131211 -0.000012027 -0.000004663 15 1 0.000059331 0.000004618 0.000106199 16 6 0.002134172 0.000025905 0.001251456 17 1 0.000267127 -0.000012648 0.000156725 18 6 0.000791523 0.000013844 0.000525910 19 1 0.000030740 -0.000002220 0.000023899 20 6 0.000791556 -0.000014055 0.000525913 21 1 0.000030742 0.000002208 0.000023895 22 6 0.002134275 -0.000026264 0.001251537 23 1 0.000267138 0.000012611 0.000156733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613465 RMS 0.000828124 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 = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.003292282 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.36682 # 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 8 0 -2.042633 0.000188 0.314988 2 6 0 -1.493539 1.137241 -0.313290 3 8 0 -1.844897 2.222962 0.110725 4 6 0 -0.560836 0.675030 -1.387781 5 1 0 -0.000039 1.378593 -2.003832 6 6 0 -0.560998 -0.675118 -1.387738 7 1 0 -0.000369 -1.378855 -2.003744 8 6 0 -1.493819 -1.137037 -0.313225 9 8 0 -1.845453 -2.222646 0.110846 10 6 0 1.151743 -0.760857 1.530419 11 1 0 0.088931 -1.129667 1.601611 12 1 0 1.673144 -1.127594 2.458066 13 6 0 1.151993 0.761010 1.530289 14 1 0 0.089309 1.130177 1.601532 15 1 0 1.673616 1.127737 2.457816 16 6 0 1.795998 1.408668 0.362446 17 1 0 1.775293 2.510308 0.366733 18 6 0 2.388381 0.723832 -0.629660 19 1 0 2.885100 1.231560 -1.469752 20 6 0 2.388218 -0.724449 -0.629494 21 1 0 2.884847 -1.232480 -1.469456 22 6 0 1.795653 -1.408925 0.362751 23 1 0 1.774699 -2.510559 0.367287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410364 0.000000 3 O 2.240881 1.217387 0.000000 4 C 2.355962 1.496029 2.508072 0.000000 5 H 3.383655 2.268640 2.930497 1.090419 0.000000 6 C 2.355962 2.304065 3.506088 1.350148 2.216298 7 H 3.383655 3.379042 4.565780 2.216298 2.757447 8 C 1.410365 2.274278 3.404788 2.304065 3.379042 9 O 2.240881 3.404788 4.445609 3.506088 4.565780 10 C 3.501500 3.741599 4.460781 3.675676 4.288914 11 H 2.734143 3.363024 4.147596 3.551844 4.393007 12 H 4.435276 4.778889 5.395633 4.799027 5.384148 13 C 3.501634 3.246410 3.624061 3.384717 3.768103 14 H 2.734455 2.484351 2.675413 3.092869 3.615016 15 H 4.435491 4.208324 4.369014 4.470608 4.771829 16 C 4.089151 3.369176 3.739325 3.025919 2.970846 17 H 4.569457 3.610126 3.640588 3.450227 3.170515 18 C 4.588018 3.916669 4.551505 3.045490 2.832245 19 H 5.383690 4.529766 5.084648 3.491550 2.937837 20 C 4.587983 4.316701 5.210990 3.351188 3.466318 21 H 5.383658 5.111023 6.066920 3.939289 3.927572 22 C 4.089049 4.214117 5.148566 3.600038 4.073756 23 H 4.569312 4.944797 5.964355 4.322380 4.888497 6 7 8 9 10 6 C 0.000000 7 H 1.090419 0.000000 8 C 1.496029 2.268639 0.000000 9 O 2.508072 2.930497 1.217387 0.000000 10 C 3.384741 3.768235 3.246465 3.624252 0.000000 11 H 3.092771 3.615060 2.484300 2.675598 1.127235 12 H 4.470607 4.771952 4.208301 4.369108 1.125559 13 C 3.675824 4.289096 3.741850 4.461133 1.521867 14 H 3.552143 4.393324 3.363457 4.148117 2.170216 15 H 4.799173 5.384305 4.779174 5.396034 2.167764 16 C 3.600102 4.073827 4.214266 5.148778 2.546776 17 H 4.322425 4.888530 4.944953 5.964574 3.527535 18 C 3.351205 3.466341 4.316763 5.211088 2.898192 19 H 3.939256 3.927511 5.111040 6.066957 3.996908 20 C 3.045528 2.832341 3.916691 4.551557 2.489060 21 H 3.491586 2.937917 4.529756 5.084636 3.496473 22 C 3.025969 2.971010 3.369198 3.739419 1.482586 23 H 3.450281 3.170711 3.610107 3.640626 2.191440 11 12 13 14 15 11 H 0.000000 12 H 1.800903 0.000000 13 C 2.170218 2.167762 0.000000 14 H 2.259844 2.887857 1.127235 0.000000 15 H 2.887938 2.255331 1.125560 1.800904 0.000000 16 C 3.300417 3.292316 1.482586 2.127364 2.117658 17 H 4.197399 4.197432 2.191440 2.504402 2.508877 18 C 3.701554 3.670612 2.489059 3.229406 3.194767 19 H 4.777785 4.739430 3.496473 4.154456 4.111479 20 C 3.229359 3.194821 2.898190 3.701635 3.670522 21 H 4.154416 4.111526 3.996906 4.777881 4.739321 22 C 2.127360 2.117664 2.546775 3.300490 3.292240 23 H 2.504443 2.508837 3.527535 4.197483 4.197348 16 17 18 19 20 16 C 0.000000 17 H 1.101843 0.000000 18 C 1.343202 2.135456 0.000000 19 H 2.138798 2.497908 1.100123 0.000000 20 C 2.425873 3.439738 1.448281 2.186068 0.000000 21 H 3.393688 4.314065 2.186068 2.464040 1.100123 22 C 2.817593 3.919288 2.425873 3.393689 1.343202 23 H 3.919288 5.020867 3.439738 4.314065 2.135455 21 22 23 21 H 0.000000 22 C 2.138798 0.000000 23 H 2.497907 1.101843 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): 1.1362607 0.7643697 0.6207480 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 458.2766303318 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000262 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000041 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) = -0.869370097536E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000429401 0.000000019 0.000027711 2 6 -0.001078136 -0.000003824 -0.000620802 3 8 -0.000638699 -0.000032857 -0.000154155 4 6 -0.002489243 0.000003008 -0.001826938 5 1 -0.000283417 -0.000004589 -0.000207180 6 6 -0.002489408 -0.000002526 -0.001827100 7 1 -0.000283458 0.000004651 -0.000207209 8 6 -0.001078133 0.000004006 -0.000620806 9 8 -0.000638260 0.000032962 -0.000153838 10 6 0.001463242 -0.000004268 0.000863191 11 1 0.000122647 0.000010113 0.000002279 12 1 0.000061729 -0.000004017 0.000095313 13 6 0.001463117 0.000004026 0.000863153 14 1 0.000122622 -0.000010160 0.000002271 15 1 0.000061709 0.000004032 0.000095315 16 6 0.001936856 0.000017339 0.001127700 17 1 0.000234891 -0.000010572 0.000136575 18 6 0.000842809 0.000009589 0.000540992 19 1 0.000041893 -0.000001833 0.000029075 20 6 0.000842864 -0.000009795 0.000541011 21 1 0.000041898 0.000001821 0.000029073 22 6 0.001936970 -0.000017665 0.001127782 23 1 0.000234906 0.000010539 0.000136585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489408 RMS 0.000775500 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 = 0.000000055 at pt 68 Maximum DWI gradient std dev = 0.003122859 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.63213 # 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 8 0 -2.044527 0.000188 0.315286 2 6 0 -1.499975 1.137210 -0.316910 3 8 0 -1.847778 2.222882 0.110064 4 6 0 -0.575764 0.674963 -1.398804 5 1 0 -0.019782 1.378612 -2.019099 6 6 0 -0.575926 -0.675049 -1.398761 7 1 0 -0.020114 -1.378870 -2.019013 8 6 0 -1.500255 -1.137005 -0.316845 9 8 0 -1.848333 -2.222566 0.110187 10 6 0 1.160435 -0.760855 1.535492 11 1 0 0.096980 -1.129131 1.601823 12 1 0 1.677970 -1.127972 2.465030 13 6 0 1.160684 0.761006 1.535362 14 1 0 0.097356 1.129637 1.601743 15 1 0 1.678440 1.128116 2.464780 16 6 0 1.807337 1.408757 0.369103 17 1 0 1.791380 2.510445 0.376151 18 6 0 2.393744 0.723848 -0.626360 19 1 0 2.888657 1.231469 -1.467573 20 6 0 2.393582 -0.724466 -0.626194 21 1 0 2.888404 -1.232390 -1.467277 22 6 0 1.806993 -1.409016 0.369409 23 1 0 1.790787 -2.510699 0.376706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410329 0.000000 3 O 2.240802 1.217356 0.000000 4 C 2.355990 1.496106 2.508137 0.000000 5 H 3.383637 2.268632 2.930477 1.090414 0.000000 6 C 2.355991 2.304030 3.506018 1.350012 2.216222 7 H 3.383637 3.379024 4.565736 2.216222 2.757482 8 C 1.410330 2.274216 3.404683 2.304029 3.379024 9 O 2.240802 3.404683 4.445448 3.506018 4.565736 10 C 3.512815 3.756572 4.470333 3.699467 4.313392 11 H 2.741640 3.371662 4.152519 3.565263 4.406073 12 H 4.444224 4.792659 5.404164 4.822770 5.410428 13 C 3.512948 3.263671 3.635849 3.410569 3.795935 14 H 2.741950 2.496548 2.683996 3.108552 3.631281 15 H 4.444438 4.223767 4.379203 4.496005 4.801237 16 C 4.101684 3.388608 3.753633 3.056651 3.007121 17 H 4.584679 3.633061 3.660187 3.481785 3.209139 18 C 4.594413 3.927809 4.558501 3.068719 2.862437 19 H 5.388037 4.537951 5.089760 3.509507 2.963924 20 C 4.594379 4.326810 5.217094 3.372290 3.491052 21 H 5.388004 5.118225 6.071106 3.955142 3.947073 22 C 4.101584 4.229698 5.159001 3.625890 4.100359 23 H 4.584535 4.961599 5.976374 4.347579 4.913734 6 7 8 9 10 6 C 0.000000 7 H 1.090414 0.000000 8 C 1.496105 2.268632 0.000000 9 O 2.508137 2.930477 1.217356 0.000000 10 C 3.410595 3.796070 3.263727 3.636039 0.000000 11 H 3.108456 3.631326 2.496499 2.684180 1.127370 12 H 4.496006 4.801362 4.223745 4.379296 1.125459 13 C 3.699615 4.313576 3.756822 4.470683 1.521861 14 H 3.565561 4.406390 3.372092 4.153036 2.169905 15 H 4.822917 5.410588 4.792944 5.404564 2.167975 16 C 3.625953 4.100431 4.229845 5.159211 2.546794 17 H 4.347623 4.913766 4.961754 5.976591 3.527544 18 C 3.372308 3.491077 4.326871 5.217191 2.898103 19 H 3.955108 3.947012 5.118241 6.071141 3.996812 20 C 3.068759 2.862536 3.927830 4.558552 2.488948 21 H 3.509545 2.964009 4.537943 5.089747 3.496405 22 C 3.056703 3.007289 3.388631 3.753727 1.482532 23 H 3.481843 3.209341 3.633044 3.660225 2.191365 11 12 13 14 15 11 H 0.000000 12 H 1.801293 0.000000 13 C 2.169908 2.167973 0.000000 14 H 2.258768 2.887976 1.127369 0.000000 15 H 2.888057 2.256088 1.125460 1.801295 0.000000 16 C 3.299362 3.293120 1.482532 2.126345 2.118310 17 H 4.197591 4.196946 2.191366 2.505678 2.507181 18 C 3.697764 3.673999 2.488948 3.225292 3.198475 19 H 4.773582 4.743215 3.496405 4.149991 4.115666 20 C 3.225243 3.198529 2.898101 3.697845 3.673910 21 H 4.149950 4.115713 3.996810 4.773679 4.743108 22 C 2.126341 2.118316 2.546794 3.299434 3.293045 23 H 2.505719 2.507141 3.527544 4.197675 4.196862 16 17 18 19 20 16 C 0.000000 17 H 1.101826 0.000000 18 C 1.343101 2.135368 0.000000 19 H 2.138706 2.497822 1.100116 0.000000 20 C 2.425890 3.439766 1.448315 2.186024 0.000000 21 H 3.393620 4.313989 2.186024 2.463859 1.100116 22 C 2.817773 3.919498 2.425890 3.393620 1.343101 23 H 3.919498 5.021143 3.439767 4.313989 2.135368 21 22 23 21 H 0.000000 22 C 2.138706 0.000000 23 H 2.497821 1.101826 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): 1.1337381 0.7586529 0.6177314 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 457.6980706401 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000253 0.000000 0.000081 Rot= 1.000000 0.000000 -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) = -0.874413128050E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.15D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.61D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000357189 0.000000013 0.000060860 2 6 -0.001007136 -0.000004502 -0.000571906 3 8 -0.000597257 -0.000030173 -0.000145164 4 6 -0.002377601 0.000004776 -0.001720862 5 1 -0.000276234 -0.000005469 -0.000196700 6 6 -0.002377735 -0.000004321 -0.001720989 7 1 -0.000276265 0.000005529 -0.000196721 8 6 -0.001007129 0.000004671 -0.000571903 9 8 -0.000596885 0.000030271 -0.000144892 10 6 0.001353794 -0.000003472 0.000788725 11 1 0.000113950 0.000008480 0.000007133 12 1 0.000062105 -0.000003432 0.000085517 13 6 0.001353701 0.000003247 0.000788699 14 1 0.000113930 -0.000008520 0.000007130 15 1 0.000062095 0.000003441 0.000085518 16 6 0.001760155 0.000011498 0.001017771 17 1 0.000206534 -0.000008510 0.000119085 18 6 0.000887961 0.000006001 0.000552234 19 1 0.000052173 -0.000001488 0.000033625 20 6 0.000888028 -0.000006202 0.000552264 21 1 0.000052182 0.000001475 0.000033627 22 6 0.001760273 -0.000011794 0.001017853 23 1 0.000206550 0.000008481 0.000119095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377735 RMS 0.000727975 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 = 0.000000050 at pt 68 Maximum DWI gradient std dev = 0.003067802 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 6.89743 # 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 8 0 -2.046196 0.000188 0.315771 2 6 0 -1.506382 1.137180 -0.320454 3 8 0 -1.850637 2.222809 0.109412 4 6 0 -0.590945 0.674904 -1.409869 5 1 0 -0.040183 1.378660 -2.034672 6 6 0 -0.591108 -0.674986 -1.409827 7 1 0 -0.040518 -1.378914 -2.034588 8 6 0 -1.506661 -1.136974 -0.320388 9 8 0 -1.851190 -2.222493 0.109536 10 6 0 1.168970 -0.760853 1.540415 11 1 0 0.104959 -1.128652 1.602350 12 1 0 1.683019 -1.128305 2.471647 13 6 0 1.169218 0.761003 1.540284 14 1 0 0.105334 1.129156 1.602270 15 1 0 1.683489 1.128450 2.471397 16 6 0 1.818318 1.408816 0.375485 17 1 0 1.806449 2.510521 0.384887 18 6 0 2.399711 0.723858 -0.622764 19 1 0 2.893172 1.231385 -1.464876 20 6 0 2.399548 -0.724478 -0.622598 21 1 0 2.892921 -1.232307 -1.464580 22 6 0 1.817975 -1.409077 0.375792 23 1 0 1.805857 -2.510777 0.385443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410295 0.000000 3 O 2.240730 1.217327 0.000000 4 C 2.356020 1.496178 2.508196 0.000000 5 H 3.383616 2.268611 2.930431 1.090408 0.000000 6 C 2.356020 2.303998 3.505955 1.349890 2.216171 7 H 3.383616 3.379015 4.565707 2.216170 2.757574 8 C 1.410296 2.274155 3.404584 2.303998 3.379015 9 O 2.240730 3.404583 4.445302 3.505954 4.565706 10 C 3.523666 3.771322 4.479736 3.723288 4.338296 11 H 2.749005 3.380471 4.157585 3.579184 4.419910 12 H 4.452902 4.806301 5.412656 4.846508 5.437022 13 C 3.523798 3.280654 3.647437 3.436421 3.824195 14 H 2.749313 2.508895 2.692679 3.124760 3.648393 15 H 4.453116 4.239078 4.389378 4.521392 4.830974 16 C 4.113668 3.407601 3.767574 3.087178 3.043648 17 H 4.598849 3.654917 3.678714 3.512568 3.247372 18 C 4.601155 3.939516 4.566003 3.092887 2.894016 19 H 5.392950 4.546939 5.095589 3.528707 2.991810 20 C 4.601121 4.337436 5.223640 3.394277 3.517020 21 H 5.392918 5.126144 6.075904 3.972124 3.968028 22 C 4.113569 4.244942 5.169165 3.651638 4.127295 23 H 4.598707 4.977631 5.987736 4.372227 4.938880 6 7 8 9 10 6 C 0.000000 7 H 1.090408 0.000000 8 C 1.496178 2.268611 0.000000 9 O 2.508196 2.930431 1.217327 0.000000 10 C 3.436448 3.824331 3.280709 3.647625 0.000000 11 H 3.124665 3.648440 2.508846 2.692861 1.127489 12 H 4.521393 4.831101 4.239056 4.389470 1.125372 13 C 3.723435 4.338481 3.771571 4.480084 1.521857 14 H 3.579481 4.420229 3.380900 4.158099 2.169627 15 H 4.846656 5.437184 4.806586 5.413054 2.168162 16 C 3.651699 4.127368 4.245089 5.169373 2.546798 17 H 4.372269 4.938912 4.977784 5.987951 3.527537 18 C 3.394294 3.517046 4.337496 5.223735 2.898005 19 H 3.972089 3.967967 5.126160 6.075937 3.996707 20 C 3.092928 2.894119 3.939538 4.566054 2.488830 21 H 3.528748 2.991899 4.546931 5.095576 3.496323 22 C 3.087233 3.043819 3.407626 3.767666 1.482481 23 H 3.512629 3.247578 3.654902 3.678753 2.191305 11 12 13 14 15 11 H 0.000000 12 H 1.801653 0.000000 13 C 2.169630 2.168159 0.000000 14 H 2.257808 2.888086 1.127488 0.000000 15 H 2.888167 2.256755 1.125372 1.801654 0.000000 16 C 3.298415 3.293810 1.482481 2.125447 2.118875 17 H 4.197721 4.196529 2.191305 2.506787 2.505746 18 C 3.694430 3.676892 2.488829 3.221678 3.201641 19 H 4.769883 4.746454 3.496322 4.146068 4.119245 20 C 3.221629 3.201694 2.898004 3.694512 3.676804 21 H 4.146026 4.119292 3.996705 4.769981 4.746348 22 C 2.125443 2.118881 2.546797 3.298487 3.293735 23 H 2.506828 2.505707 3.527537 4.197804 4.196445 16 17 18 19 20 16 C 0.000000 17 H 1.101809 0.000000 18 C 1.343014 2.135295 0.000000 19 H 2.138627 2.497756 1.100109 0.000000 20 C 2.425890 3.439769 1.448336 2.185977 0.000000 21 H 3.393544 4.313898 2.185977 2.463692 1.100109 22 C 2.817893 3.919626 2.425890 3.393545 1.343014 23 H 3.919626 5.021298 3.439769 4.313898 2.135295 21 22 23 21 H 0.000000 22 C 2.138627 0.000000 23 H 2.497755 1.101809 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): 1.1313007 0.7529789 0.6146961 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 457.1234565876 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000242 0.000000 0.000071 Rot= 1.000000 0.000000 -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) = -0.879153451220E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.27D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000286078 0.000000010 0.000092763 2 6 -0.000941773 -0.000005130 -0.000527784 3 8 -0.000554757 -0.000027881 -0.000133713 4 6 -0.002276961 0.000006297 -0.001625067 5 1 -0.000269120 -0.000006426 -0.000186485 6 6 -0.002277068 -0.000005866 -0.001625164 7 1 -0.000269145 0.000006483 -0.000186500 8 6 -0.000941762 0.000005283 -0.000527777 9 8 -0.000554442 0.000027970 -0.000133481 10 6 0.001246783 -0.000002837 0.000717410 11 1 0.000105337 0.000007069 0.000010155 12 1 0.000060824 -0.000002864 0.000076744 13 6 0.001246716 0.000002628 0.000717395 14 1 0.000105321 -0.000007103 0.000010158 15 1 0.000060819 0.000002869 0.000076744 16 6 0.001603106 0.000007613 0.000920654 17 1 0.000181840 -0.000006617 0.000104033 18 6 0.000926189 0.000003113 0.000559973 19 1 0.000061406 -0.000001189 0.000037575 20 6 0.000926265 -0.000003309 0.000560011 21 1 0.000061416 0.000001175 0.000037579 22 6 0.001603225 -0.000007882 0.000920733 23 1 0.000181858 0.000006592 0.000104043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277068 RMS 0.000685215 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.003143544 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 7.16274 # OF POINTS ALONG THE PATH = 50 # 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 8 0 -2.047608 0.000188 0.316457 2 6 0 -1.512746 1.137151 -0.323918 3 8 0 -1.853446 2.222743 0.108786 4 6 0 -0.606376 0.674850 -1.420971 5 1 0 -0.061196 1.378729 -2.050502 6 6 0 -0.606540 -0.674930 -1.420930 7 1 0 -0.061532 -1.378979 -2.050419 8 6 0 -1.513026 -1.136944 -0.323852 9 8 0 -1.853998 -2.222426 0.108911 10 6 0 1.177290 -0.760852 1.545156 11 1 0 0.112800 -1.128230 1.603095 12 1 0 1.688172 -1.128594 2.477925 13 6 0 1.177538 0.761000 1.545025 14 1 0 0.113174 1.128731 1.603016 15 1 0 1.688641 1.128738 2.477675 16 6 0 1.828951 1.408853 0.381601 17 1 0 1.820549 2.510555 0.392985 18 6 0 2.406268 0.723863 -0.618887 19 1 0 2.898650 1.231308 -1.461671 20 6 0 2.406106 -0.724483 -0.618721 21 1 0 2.898400 -1.232231 -1.461374 22 6 0 1.828608 -1.409116 0.381908 23 1 0 1.819958 -2.510813 0.393542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410263 0.000000 3 O 2.240664 1.217300 0.000000 4 C 2.356050 1.496247 2.508249 0.000000 5 H 3.383593 2.268579 2.930366 1.090402 0.000000 6 C 2.356051 2.303971 3.505897 1.349780 2.216140 7 H 3.383593 3.379015 4.565690 2.216140 2.757709 8 C 1.410263 2.274095 3.404491 2.303971 3.379015 9 O 2.240664 3.404490 4.445170 3.505897 4.565690 10 C 3.533956 3.785782 4.488915 3.747081 4.363532 11 H 2.756108 3.389355 4.162704 3.593507 4.434399 12 H 4.461182 4.819730 5.421009 4.870190 5.463845 13 C 3.534088 3.297281 3.658735 3.462211 3.852774 14 H 2.756414 2.521261 2.701329 3.141378 3.666210 15 H 4.461395 4.254160 4.399417 4.546709 4.860948 16 C 4.125080 3.426152 3.781123 3.117506 3.080372 17 H 4.611988 3.675737 3.696193 3.542628 3.285212 18 C 4.608208 3.951770 4.573982 3.117975 2.926901 19 H 5.398413 4.556727 5.102127 3.549157 3.021447 20 C 4.608175 4.348562 5.230602 3.417132 3.544162 21 H 5.398382 5.134782 6.081306 3.990244 3.990412 22 C 4.124982 4.259849 5.179046 3.677287 4.154523 23 H 4.611847 4.992925 5.998461 4.396363 4.963933 6 7 8 9 10 6 C 0.000000 7 H 1.090402 0.000000 8 C 1.496246 2.268579 0.000000 9 O 2.508249 2.930366 1.217300 0.000000 10 C 3.462238 3.852911 3.297337 3.658921 0.000000 11 H 3.141283 3.666257 2.521212 2.701508 1.127591 12 H 4.546711 4.861076 4.254138 4.399507 1.125297 13 C 3.747228 4.363717 3.786030 4.489261 1.521852 14 H 3.593804 4.434718 3.389782 4.163216 2.169381 15 H 4.870339 5.464009 4.820014 5.421406 2.168323 16 C 3.677348 4.154595 4.259994 5.179253 2.546790 17 H 4.396403 4.963963 4.993077 5.998675 3.527518 18 C 3.417149 3.544188 4.348621 5.230695 2.897904 19 H 3.990208 3.990351 5.134796 6.081338 3.996597 20 C 3.118018 2.927007 3.951793 4.574032 2.488709 21 H 3.549200 3.021540 4.556721 5.102114 3.496232 22 C 3.117564 3.080545 3.426177 3.781215 1.482433 23 H 3.542692 3.285422 3.675724 3.696232 2.191256 11 12 13 14 15 11 H 0.000000 12 H 1.801977 0.000000 13 C 2.169384 2.168321 0.000000 14 H 2.256961 2.888183 1.127590 0.000000 15 H 2.888264 2.257332 1.125297 1.801979 0.000000 16 C 3.297576 3.294393 1.482433 2.124667 2.119357 17 H 4.197800 4.196177 2.191256 2.507736 2.504546 18 C 3.691537 3.679334 2.488709 3.218548 3.204311 19 H 4.766673 4.749190 3.496232 4.142669 4.122267 20 C 3.218498 3.204364 2.897902 3.691620 3.679246 21 H 4.142627 4.122314 3.996595 4.766772 4.749084 22 C 2.124663 2.119363 2.546790 3.297649 3.294318 23 H 2.507777 2.504506 3.527517 4.197883 4.196092 16 17 18 19 20 16 C 0.000000 17 H 1.101793 0.000000 18 C 1.342939 2.135233 0.000000 19 H 2.138558 2.497704 1.100103 0.000000 20 C 2.425876 3.439752 1.448346 2.185928 0.000000 21 H 3.393465 4.313798 2.185928 2.463539 1.100103 22 C 2.817969 3.919695 2.425877 3.393466 1.342939 23 H 3.919695 5.021368 3.439752 4.313799 2.135233 21 22 23 21 H 0.000000 22 C 2.138558 0.000000 23 H 2.497703 1.101793 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): 1.1289485 0.7473622 0.6116515 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 456.5542640559 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000229 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000041 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) = -0.883622502075E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.17D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000217496 0.000000003 0.000122054 2 6 -0.000881650 -0.000005702 -0.000488062 3 8 -0.000511928 -0.000026006 -0.000120664 4 6 -0.002185905 0.000007607 -0.001538120 5 1 -0.000262114 -0.000007409 -0.000176608 6 6 -0.002185985 -0.000007196 -0.001538190 7 1 -0.000262132 0.000007464 -0.000176618 8 6 -0.000881636 0.000005847 -0.000488046 9 8 -0.000511666 0.000026085 -0.000120472 10 6 0.001143599 -0.000002350 0.000649862 11 1 0.000096955 0.000005873 0.000011610 12 1 0.000058212 -0.000002330 0.000068924 13 6 0.001143554 0.000002159 0.000649856 14 1 0.000096942 -0.000005902 0.000011616 15 1 0.000058213 0.000002332 0.000068925 16 6 0.001464400 0.000005068 0.000835213 17 1 0.000160541 -0.000004987 0.000091178 18 6 0.000956998 0.000000909 0.000564549 19 1 0.000069467 -0.000000940 0.000040960 20 6 0.000957076 -0.000001101 0.000564587 21 1 0.000069479 0.000000926 0.000040965 22 6 0.001464517 -0.000005313 0.000835292 23 1 0.000160559 0.000004965 0.000091189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185985 RMS 0.000646808 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.003339388 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 7.42804 # 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 8 0 -2.048742 0.000188 0.317345 2 6 0 -1.519057 1.137123 -0.327301 3 8 0 -1.856182 2.222684 0.108199 4 6 0 -0.622050 0.674802 -1.432103 5 1 0 -0.082771 1.378815 -2.066536 6 6 0 -0.622214 -0.674878 -1.432062 7 1 0 -0.083109 -1.379061 -2.066455 8 6 0 -1.519337 -1.136914 -0.327235 9 8 0 -1.856732 -2.222367 0.108326 10 6 0 1.185345 -0.760850 1.549690 11 1 0 0.120444 -1.127860 1.603962 12 1 0 1.693313 -1.128839 2.483876 13 6 0 1.185593 0.760997 1.549559 14 1 0 0.120817 1.128359 1.603883 15 1 0 1.693783 1.128984 2.483626 16 6 0 1.839247 1.408874 0.387463 17 1 0 1.833747 2.510559 0.400496 18 6 0 2.413392 0.723862 -0.614746 19 1 0 2.905072 1.231237 -1.457974 20 6 0 2.413231 -0.724485 -0.614580 21 1 0 2.904823 -1.232162 -1.457677 22 6 0 1.838905 -1.409139 0.387771 23 1 0 1.833158 -2.510820 0.401053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410232 0.000000 3 O 2.240604 1.217274 0.000000 4 C 2.356081 1.496312 2.508296 0.000000 5 H 3.383569 2.268540 2.930286 1.090396 0.000000 6 C 2.356081 2.303947 3.505845 1.349680 2.216126 7 H 3.383570 3.379021 4.565685 2.216126 2.757876 8 C 1.410233 2.274037 3.404404 2.303947 3.379021 9 O 2.240604 3.404404 4.445050 3.505845 4.565684 10 C 3.543610 3.799893 4.497806 3.770791 4.389007 11 H 2.762833 3.398219 4.167793 3.608127 4.449413 12 H 4.468952 4.832869 5.429131 4.893763 5.490816 13 C 3.543741 3.313489 3.669665 3.487881 3.881571 14 H 2.763138 2.533522 2.709823 3.158287 3.684584 15 H 4.469166 4.268925 4.409204 4.571903 4.891067 16 C 4.135912 3.444262 3.794268 3.147645 3.117238 17 H 4.624132 3.695580 3.712666 3.572025 3.322670 18 C 4.615532 3.964538 4.582398 3.143944 2.960994 19 H 5.404397 4.567297 5.109345 3.570838 3.052758 20 C 4.615499 4.360160 5.237948 3.440825 3.572404 21 H 5.404368 5.144120 6.087289 4.009488 4.014178 22 C 4.135815 4.274423 5.188638 3.702844 4.182003 23 H 4.623993 5.007528 6.008581 4.420033 4.988892 6 7 8 9 10 6 C 0.000000 7 H 1.090395 0.000000 8 C 1.496311 2.268539 0.000000 9 O 2.508296 2.930286 1.217274 0.000000 10 C 3.487909 3.881709 3.313544 3.669850 0.000000 11 H 3.158192 3.684630 2.533473 2.710000 1.127678 12 H 4.571905 4.891196 4.268903 4.409293 1.125234 13 C 3.770938 4.389193 3.800141 4.498150 1.521848 14 H 3.608424 4.449733 3.398645 4.168304 2.169164 15 H 4.893912 5.490981 4.833154 5.429527 2.168460 16 C 3.702903 4.182075 4.274566 5.188843 2.546775 17 H 4.420071 4.988921 5.007677 6.008793 3.527491 18 C 3.440841 3.572431 4.360219 5.238040 2.897802 19 H 4.009451 4.014116 5.144133 6.087319 3.996488 20 C 3.143989 2.961101 3.964562 4.582448 2.488592 21 H 3.570884 3.052855 4.567292 5.109332 3.496140 22 C 3.147704 3.117413 3.444289 3.794360 1.482388 23 H 3.572093 3.322883 3.695570 3.712706 2.191214 11 12 13 14 15 11 H 0.000000 12 H 1.802267 0.000000 13 C 2.169167 2.168458 0.000000 14 H 2.256219 2.888265 1.127677 0.000000 15 H 2.888347 2.257823 1.125234 1.802268 0.000000 16 C 3.296843 3.294879 1.482388 2.123998 2.119763 17 H 4.197837 4.195881 2.191214 2.508535 2.503552 18 C 3.689059 3.681369 2.488591 3.215873 3.206536 19 H 4.763922 4.751474 3.496139 4.139762 4.124790 20 C 3.215822 3.206589 2.897801 3.689142 3.681281 21 H 4.139720 4.124836 3.996486 4.764022 4.751368 22 C 2.123994 2.119769 2.546774 3.296916 3.294804 23 H 2.508577 2.503513 3.527491 4.197921 4.195796 16 17 18 19 20 16 C 0.000000 17 H 1.101776 0.000000 18 C 1.342873 2.135179 0.000000 19 H 2.138499 2.497662 1.100096 0.000000 20 C 2.425854 3.439722 1.448347 2.185879 0.000000 21 H 3.393386 4.313696 2.185879 2.463399 1.100096 22 C 2.818013 3.919722 2.425854 3.393386 1.342873 23 H 3.919722 5.021379 3.439722 4.313696 2.135179 21 22 23 21 H 0.000000 22 C 2.138499 0.000000 23 H 2.497661 1.101776 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): 1.1266814 0.7418159 0.6086066 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 455.9918789337 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000214 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000040 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) = -0.887848389908E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.00D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.08D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000152536 -0.000000002 0.000147798 2 6 -0.000826324 -0.000006211 -0.000452366 3 8 -0.000469374 -0.000024551 -0.000106764 4 6 -0.002102962 0.000008719 -0.001458631 5 1 -0.000255218 -0.000008371 -0.000167101 6 6 -0.002103019 -0.000008327 -0.001458678 7 1 -0.000255228 0.000008425 -0.000167106 8 6 -0.000826305 0.000006346 -0.000452345 9 8 -0.000469158 0.000024620 -0.000106604 10 6 0.001045277 -0.000001991 0.000586484 11 1 0.000088914 0.000004876 0.000011781 12 1 0.000054588 -0.000001843 0.000061979 13 6 0.001045250 0.000001814 0.000586487 14 1 0.000088904 -0.000004901 0.000011790 15 1 0.000054593 0.000001844 0.000061980 16 6 0.001342414 0.000003389 0.000760234 17 1 0.000142310 -0.000003658 0.000080264 18 6 0.000980172 -0.000000653 0.000566267 19 1 0.000076288 -0.000000745 0.000043815 20 6 0.000980252 0.000000464 0.000566311 21 1 0.000076301 0.000000730 0.000043821 22 6 0.001342530 -0.000003612 0.000760308 23 1 0.000142328 0.000003638 0.000080275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103019 RMS 0.000612273 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 = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003626456 at pt 72 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 7.69334 # 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 8 0 -2.049581 0.000188 0.318432 2 6 0 -1.525305 1.137096 -0.330604 3 8 0 -1.858822 2.222630 0.107664 4 6 0 -0.637955 0.674758 -1.443253 5 1 0 -0.104857 1.378911 -2.082724 6 6 0 -0.638120 -0.674832 -1.443213 7 1 0 -0.105195 -1.379153 -2.082644 8 6 0 -1.525585 -1.136886 -0.330538 9 8 0 -1.859372 -2.222313 0.107792 10 6 0 1.193098 -0.760849 1.553998 11 1 0 0.127841 -1.127539 1.604858 12 1 0 1.698338 -1.129045 2.489518 13 6 0 1.193346 0.760994 1.553868 14 1 0 0.128213 1.128036 1.604780 15 1 0 1.698809 1.129189 2.489268 16 6 0 1.849226 1.408884 0.393088 17 1 0 1.846123 2.510546 0.407476 18 6 0 2.421048 0.723859 -0.610364 19 1 0 2.912400 1.231172 -1.453811 20 6 0 2.420887 -0.724483 -0.610197 21 1 0 2.912152 -1.232099 -1.453514 22 6 0 1.848885 -1.409150 0.393396 23 1 0 1.845536 -2.510808 0.408035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410203 0.000000 3 O 2.240549 1.217250 0.000000 4 C 2.356113 1.496373 2.508340 0.000000 5 H 3.383546 2.268496 2.930198 1.090390 0.000000 6 C 2.356113 2.303927 3.505798 1.349590 2.216124 7 H 3.383546 3.379033 4.565688 2.216124 2.758065 8 C 1.410203 2.273982 3.404324 2.303926 3.379033 9 O 2.240549 3.404324 4.444943 3.505798 4.565687 10 C 3.552572 3.813612 4.506356 3.794370 4.414636 11 H 2.769084 3.406975 4.172776 3.622941 4.464830 12 H 4.476123 4.845654 5.436943 4.917180 5.517858 13 C 3.552703 3.329227 3.680165 3.513379 3.910493 14 H 2.769390 2.545569 2.718051 3.175371 3.703370 15 H 4.476337 4.283300 4.418641 4.596923 4.921248 16 C 4.146166 3.461945 3.807003 3.177603 3.154201 17 H 4.635335 3.714520 3.728190 3.600828 3.359764 18 C 4.623081 3.977780 4.591205 3.170744 2.996186 19 H 5.410861 4.578610 5.117202 3.593707 3.085643 20 C 4.623049 4.372194 5.245637 3.465310 3.601664 21 H 5.410833 5.154128 6.093818 4.029822 4.039260 22 C 4.146070 4.288672 5.197939 3.728315 4.209699 23 H 4.635198 5.021490 6.018133 4.443290 5.013764 6 7 8 9 10 6 C 0.000000 7 H 1.090389 0.000000 8 C 1.496373 2.268496 0.000000 9 O 2.508340 2.930198 1.217250 0.000000 10 C 3.513407 3.910630 3.329282 3.680348 0.000000 11 H 3.175276 3.703415 2.545518 2.718226 1.127750 12 H 4.596925 4.921376 4.283276 4.418728 1.125181 13 C 3.794516 4.414822 3.813859 4.506700 1.521843 14 H 3.623239 4.465151 3.407401 4.173285 2.168973 15 H 4.917330 5.518024 4.845938 5.437338 2.168575 16 C 3.728372 4.209769 4.288814 5.198142 2.546754 17 H 4.443326 5.013791 5.021637 6.018343 3.527461 18 C 3.465325 3.601690 4.372251 5.245728 2.897703 19 H 4.029784 4.039197 5.154139 6.093847 3.996382 20 C 3.170789 2.996295 3.977804 4.591255 2.488480 21 H 3.593756 3.085743 4.578607 5.117190 3.496048 22 C 3.177664 3.154378 3.461973 3.807095 1.482346 23 H 3.600899 3.359981 3.714512 3.728232 2.191179 11 12 13 14 15 11 H 0.000000 12 H 1.802522 0.000000 13 C 2.168976 2.168572 0.000000 14 H 2.255575 2.888333 1.127749 0.000000 15 H 2.888415 2.258234 1.125182 1.802523 0.000000 16 C 3.296209 3.295279 1.482346 2.123431 2.120100 17 H 4.197842 4.195636 2.191178 2.509200 2.502739 18 C 3.686961 3.683046 2.488479 3.213613 3.208370 19 H 4.761591 4.753358 3.496048 4.137307 4.126873 20 C 3.213562 3.208423 2.897702 3.687045 3.682958 21 H 4.137264 4.126919 3.996380 4.761692 4.753252 22 C 2.123426 2.120106 2.546754 3.296283 3.295204 23 H 2.509242 2.502700 3.527460 4.197926 4.195550 16 17 18 19 20 16 C 0.000000 17 H 1.101760 0.000000 18 C 1.342816 2.135131 0.000000 19 H 2.138447 2.497626 1.100090 0.000000 20 C 2.425825 3.439683 1.448342 2.185831 0.000000 21 H 3.393308 4.313593 2.185831 2.463271 1.100090 22 C 2.818034 3.919722 2.425826 3.393308 1.342816 23 H 3.919722 5.021354 3.439683 4.313594 2.135131 21 22 23 21 H 0.000000 22 C 2.138447 0.000000 23 H 2.497625 1.101760 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): 1.1244989 0.7363513 0.6055697 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 455.4375321624 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000199 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000038 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) = -0.891855548717E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.99D-08 Max=7.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.58D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000091975 -0.000000006 0.000169393 2 6 -0.000775339 -0.000006677 -0.000420253 3 8 -0.000427555 -0.000023470 -0.000092670 4 6 -0.002026644 0.000009668 -0.001385267 5 1 -0.000248394 -0.000009278 -0.000157966 6 6 -0.002026684 -0.000009291 -0.001385296 7 1 -0.000248400 0.000009329 -0.000157969 8 6 -0.000775313 0.000006799 -0.000420232 9 8 -0.000427378 0.000023532 -0.000092533 10 6 0.000952503 -0.000001742 0.000527488 11 1 0.000081291 0.000004058 0.000010945 12 1 0.000050242 -0.000001410 0.000055822 13 6 0.000952491 0.000001580 0.000527499 14 1 0.000081284 -0.000004079 0.000010955 15 1 0.000050251 0.000001409 0.000055824 16 6 0.001235304 0.000002236 0.000694459 17 1 0.000126793 -0.000002624 0.000071030 18 6 0.000995750 -0.000001647 0.000565391 19 1 0.000081856 -0.000000599 0.000046182 20 6 0.000995827 0.000001462 0.000565433 21 1 0.000081868 0.000000584 0.000046189 22 6 0.001235413 -0.000002441 0.000694533 23 1 0.000126810 0.000002606 0.000071042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026684 RMS 0.000581078 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 = 0.000000029 at pt 69 Maximum DWI gradient std dev = 0.003972132 at pt 72 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.95865 # 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 8 0 -2.050118 0.000188 0.319709 2 6 0 -1.531482 1.137071 -0.333828 3 8 0 -1.861348 2.222582 0.107189 4 6 0 -0.654080 0.674719 -1.454410 5 1 0 -0.127402 1.379014 -2.099017 6 6 0 -0.654244 -0.674790 -1.454370 7 1 0 -0.127741 -1.379251 -2.098936 8 6 0 -1.531761 -1.136860 -0.333762 9 8 0 -1.861897 -2.222264 0.107317 10 6 0 1.200519 -0.760847 1.558069 11 1 0 0.134955 -1.127261 1.605699 12 1 0 1.703158 -1.129215 2.494870 13 6 0 1.200767 0.760991 1.557938 14 1 0 0.135327 1.127756 1.605622 15 1 0 1.703629 1.129359 2.494620 16 6 0 1.858910 1.408886 0.398492 17 1 0 1.857762 2.510521 0.413985 18 6 0 2.429194 0.723853 -0.605761 19 1 0 2.920580 1.231113 -1.449213 20 6 0 2.429034 -0.724478 -0.605594 21 1 0 2.920333 -1.232041 -1.448914 22 6 0 1.858570 -1.409153 0.398801 23 1 0 1.857176 -2.510785 0.414545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410176 0.000000 3 O 2.240499 1.217228 0.000000 4 C 2.356144 1.496432 2.508380 0.000000 5 H 3.383523 2.268451 2.930106 1.090384 0.000000 6 C 2.356144 2.303910 3.505757 1.349509 2.216132 7 H 3.383523 3.379049 4.565697 2.216132 2.758265 8 C 1.410176 2.273931 3.404250 2.303909 3.379049 9 O 2.240499 3.404250 4.444847 3.505757 4.565697 10 C 3.560808 3.826905 4.514525 3.817777 4.440344 11 H 2.774790 3.415550 4.177584 3.637854 4.480532 12 H 4.482628 4.858033 5.444379 4.940401 5.544903 13 C 3.560939 3.344459 3.690186 3.538664 3.939455 14 H 2.775095 2.557305 2.725923 3.192523 3.722433 15 H 4.482843 4.297223 4.427644 4.621723 4.951414 16 C 4.155855 3.479215 3.819330 3.207392 3.191219 17 H 4.645662 3.732635 3.742835 3.629107 3.396522 18 C 4.630811 3.991447 4.600352 3.198311 3.032364 19 H 5.417757 4.590619 5.125645 3.617706 3.119986 20 C 4.630780 4.384622 5.253628 3.490534 3.631853 21 H 5.417730 5.164762 6.100849 4.051196 4.065578 22 C 4.155760 4.302611 5.206951 3.753708 4.237576 23 H 4.645527 5.034870 6.027160 4.466188 5.038559 6 7 8 9 10 6 C 0.000000 7 H 1.090384 0.000000 8 C 1.496431 2.268450 0.000000 9 O 2.508380 2.930106 1.217227 0.000000 10 C 3.538692 3.939592 3.344513 3.690368 0.000000 11 H 3.192427 3.722477 2.557254 2.726096 1.127809 12 H 4.621725 4.951541 4.297199 4.427728 1.125138 13 C 3.817923 4.440530 3.827151 4.514867 1.521839 14 H 3.638152 4.480854 3.415975 4.178093 2.168806 15 H 4.940551 5.545070 4.858317 5.444775 2.168669 16 C 3.753764 4.237645 4.302751 5.207152 2.546730 17 H 4.466221 5.038584 5.035016 6.027368 3.527428 18 C 3.490548 3.631878 4.384678 5.253717 2.897609 19 H 4.051156 4.065514 5.164772 6.100876 3.996281 20 C 3.198358 3.032474 3.991472 4.600401 2.488375 21 H 3.617756 3.120089 4.590617 5.125634 3.495959 22 C 3.207455 3.191397 3.479244 3.819422 1.482307 23 H 3.629181 3.396741 3.732630 3.742878 2.191147 11 12 13 14 15 11 H 0.000000 12 H 1.802744 0.000000 13 C 2.168809 2.168667 0.000000 14 H 2.255017 2.888386 1.127809 0.000000 15 H 2.888469 2.258574 1.125139 1.802745 0.000000 16 C 3.295665 3.295605 1.482307 2.122954 2.120377 17 H 4.197821 4.195433 2.191147 2.509745 2.502081 18 C 3.685201 3.684413 2.488375 3.211725 3.209866 19 H 4.759635 4.754898 3.495959 4.135255 4.128576 20 C 3.211674 3.209919 2.897608 3.685287 3.684325 21 H 4.135211 4.128622 3.996280 4.759737 4.754791 22 C 2.122950 2.120383 2.546730 3.295739 3.295529 23 H 2.509787 2.502041 3.527427 4.197906 4.195347 16 17 18 19 20 16 C 0.000000 17 H 1.101745 0.000000 18 C 1.342765 2.135088 0.000000 19 H 2.138402 2.497593 1.100084 0.000000 20 C 2.425793 3.439638 1.448331 2.185783 0.000000 21 H 3.393232 4.313493 2.185783 2.463155 1.100084 22 C 2.818039 3.919704 2.425793 3.393233 1.342765 23 H 3.919704 5.021306 3.439638 4.313494 2.135088 21 22 23 21 H 0.000000 22 C 2.138401 0.000000 23 H 2.497593 1.101745 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): 1.1224000 0.7309772 0.6025481 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 454.8922530415 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000182 0.000000 0.000029 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) = -0.895664578946E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.91D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 -0.000036335 -0.000000012 0.000186581 2 6 -0.000728177 -0.000007059 -0.000391344 3 8 -0.000386852 -0.000022736 -0.000078871 4 6 -0.001955479 0.000010445 -0.001316785 5 1 -0.000241603 -0.000010103 -0.000149169 6 6 -0.001955503 -0.000010081 -0.001316800 7 1 -0.000241604 0.000010152 -0.000149170 8 6 -0.000728158 0.000007177 -0.000391319 9 8 -0.000386702 0.000022787 -0.000078756 10 6 0.000865654 -0.000001579 0.000472906 11 1 0.000074137 0.000003397 0.000009361 12 1 0.000045432 -0.000001036 0.000050362 13 6 0.000865656 0.000001433 0.000472923 14 1 0.000074131 -0.000003415 0.000009375 15 1 0.000045444 0.000001033 0.000050364 16 6 0.001141093 0.000001382 0.000636660 17 1 0.000113618 -0.000001854 0.000063231 18 6 0.001003972 -0.000002176 0.000562130 19 1 0.000086194 -0.000000502 0.000048085 20 6 0.001004047 0.000001994 0.000562173 21 1 0.000086206 0.000000487 0.000048092 22 6 0.001141196 -0.000001570 0.000636730 23 1 0.000113634 0.000001837 0.000063242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955503 RMS 0.000552676 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 = 0.000000023 at pt 69 Maximum DWI gradient std dev = 0.004351501 at pt 72 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.22396 # 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 8 0 -2.050350 0.000188 0.321160 2 6 0 -1.537582 1.137048 -0.336976 3 8 0 -1.863745 2.222539 0.106779 4 6 0 -0.670409 0.674684 -1.465561 5 1 0 -0.150358 1.379118 -2.115368 6 6 0 -0.670574 -0.674752 -1.465521 7 1 0 -0.150697 -1.379351 -2.115288 8 6 0 -1.537861 -1.136836 -0.336910 9 8 0 -1.864292 -2.222221 0.106908 10 6 0 1.207592 -0.760845 1.561895 11 1 0 0.141760 -1.127020 1.606414 12 1 0 1.707698 -1.129353 2.499953 13 6 0 1.207839 0.760989 1.561765 14 1 0 0.142131 1.127514 1.606338 15 1 0 1.708170 1.129497 2.499704 16 6 0 1.868323 1.408882 0.403696 17 1 0 1.868749 2.510490 0.420080 18 6 0 2.437784 0.723845 -0.600961 19 1 0 2.929549 1.231060 -1.444212 20 6 0 2.437625 -0.724471 -0.600793 21 1 0 2.929303 -1.231989 -1.443913 22 6 0 1.867984 -1.409151 0.404005 23 1 0 1.868164 -2.510756 0.420641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410150 0.000000 3 O 2.240452 1.217207 0.000000 4 C 2.356174 1.496487 2.508417 0.000000 5 H 3.383502 2.268406 2.930015 1.090380 0.000000 6 C 2.356174 2.303895 3.505721 1.349436 2.216147 7 H 3.383502 3.379068 4.565712 2.216147 2.758469 8 C 1.410151 2.273883 3.404182 2.303895 3.379068 9 O 2.240452 3.404182 4.444760 3.505720 4.565711 10 C 3.568302 3.839751 4.522284 3.840979 4.466065 11 H 2.779896 3.423881 4.182165 3.652778 4.496412 12 H 4.488421 4.869967 5.451391 4.963391 5.571893 13 C 3.568433 3.359163 3.699695 3.563701 3.968386 14 H 2.780202 2.568657 2.733367 3.209649 3.741651 15 H 4.488637 4.310652 4.436147 4.646269 4.981498 16 C 4.165000 3.496095 3.831256 3.237024 3.228257 17 H 4.655184 3.750010 3.756672 3.656931 3.432971 18 C 4.638678 4.005492 4.609786 3.226580 3.069412 19 H 5.425033 4.603268 5.134615 3.642761 3.155662 20 C 4.638648 4.397400 5.261873 3.516438 3.662879 21 H 5.425006 5.175974 6.108332 4.073549 4.093048 22 C 4.164906 4.316256 5.215680 3.779033 4.265605 23 H 4.655051 5.047729 6.035705 4.488780 5.063289 6 7 8 9 10 6 C 0.000000 7 H 1.090380 0.000000 8 C 1.496487 2.268406 0.000000 9 O 2.508417 2.930015 1.217207 0.000000 10 C 3.563729 3.968522 3.359217 3.699875 0.000000 11 H 3.209551 3.741693 2.568605 2.733538 1.127858 12 H 4.646270 4.981624 4.310626 4.436230 1.125103 13 C 3.841125 4.466250 3.839996 4.522625 1.521834 14 H 3.653077 4.496735 3.424306 4.182673 2.168659 15 H 4.963541 5.572060 4.870253 5.451786 2.168746 16 C 3.779087 4.265673 4.316395 5.215880 2.546705 17 H 4.488810 5.063311 5.047872 6.035912 3.527394 18 C 3.516451 3.662903 4.397455 5.261962 2.897520 19 H 4.073507 4.092982 5.175983 6.108358 3.996186 20 C 3.226628 3.069523 4.005517 4.609836 2.488278 21 H 3.642814 3.155767 4.603267 5.134604 3.495876 22 C 3.237089 3.228436 3.496125 3.831349 1.482271 23 H 3.657008 3.433193 3.750007 3.756716 2.191120 11 12 13 14 15 11 H 0.000000 12 H 1.802936 0.000000 13 C 2.168662 2.168744 0.000000 14 H 2.254535 2.888425 1.127857 0.000000 15 H 2.888508 2.258851 1.125104 1.802937 0.000000 16 C 3.295201 3.295866 1.482271 2.122558 2.120601 17 H 4.197781 4.195268 2.191119 2.510187 2.501552 18 C 3.683739 3.685517 2.488278 3.210162 3.211076 19 H 4.758007 4.756144 3.495876 4.133555 4.129958 20 C 3.210110 3.211129 2.897520 3.683826 3.685429 21 H 4.133510 4.130004 3.996185 4.758110 4.756037 22 C 2.122553 2.120607 2.546705 3.295276 3.295789 23 H 2.510230 2.501512 3.527394 4.197866 4.195181 16 17 18 19 20 16 C 0.000000 17 H 1.101731 0.000000 18 C 1.342720 2.135047 0.000000 19 H 2.138361 2.497563 1.100078 0.000000 20 C 2.425758 3.439590 1.448316 2.185737 0.000000 21 H 3.393160 4.313397 2.185737 2.463049 1.100078 22 C 2.818033 3.919675 2.425758 3.393161 1.342720 23 H 3.919674 5.021247 3.439590 4.313398 2.135047 21 22 23 21 H 0.000000 22 C 2.138361 0.000000 23 H 2.497563 1.101731 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): 1.1203835 0.7257002 0.5995475 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 454.3568485183 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000165 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000033 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) = -0.899292298187E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.88D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.83D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.56D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000014130 -0.000000018 0.000199300 2 6 -0.000684378 -0.000007382 -0.000365202 3 8 -0.000347537 -0.000022287 -0.000065766 4 6 -0.001888074 0.000011072 -0.001252058 5 1 -0.000234784 -0.000010829 -0.000140675 6 6 -0.001888085 -0.000010721 -0.001252062 7 1 -0.000234782 0.000010876 -0.000140675 8 6 -0.000684353 0.000007490 -0.000365178 9 8 -0.000347414 0.000022332 -0.000065666 10 6 0.000784836 -0.000001494 0.000422640 11 1 0.000067477 0.000002868 0.000007270 12 1 0.000040379 -0.000000712 0.000045504 13 6 0.000784850 0.000001360 0.000422665 14 1 0.000067473 -0.000002882 0.000007285 15 1 0.000040392 0.000000709 0.000045506 16 6 0.001057841 0.000000674 0.000585653 17 1 0.000102418 -0.000001301 0.000056627 18 6 0.001005212 -0.000002304 0.000556654 19 1 0.000089369 -0.000000447 0.000049558 20 6 0.001005281 0.000002126 0.000556697 21 1 0.000089381 0.000000432 0.000049565 22 6 0.001057934 -0.000000847 0.000585719 23 1 0.000102433 0.000001287 0.000056638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888085 RMS 0.000526530 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004748005 at pt 72 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.48927 # 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 8 0 -2.050282 0.000188 0.322770 2 6 0 -1.543601 1.137026 -0.340051 3 8 0 -1.865999 2.222499 0.106437 4 6 0 -0.686929 0.674653 -1.476693 5 1 0 -0.173679 1.379220 -2.131735 6 6 0 -0.687094 -0.674718 -1.476653 7 1 0 -0.174019 -1.379449 -2.131655 8 6 0 -1.543880 -1.136813 -0.339985 9 8 0 -1.866546 -2.222181 0.106566 10 6 0 1.214306 -0.760844 1.565475 11 1 0 0.148240 -1.126812 1.606943 12 1 0 1.711901 -1.129465 2.504790 13 6 0 1.214554 0.760985 1.565346 14 1 0 0.148611 1.127305 1.606869 15 1 0 1.712375 1.129609 2.504541 16 6 0 1.877489 1.408874 0.408720 17 1 0 1.879168 2.510457 0.425815 18 6 0 2.446773 0.723835 -0.595983 19 1 0 2.939239 1.231011 -1.438842 20 6 0 2.446614 -0.724464 -0.595816 21 1 0 2.938994 -1.231942 -1.438542 22 6 0 1.877151 -1.409145 0.409029 23 1 0 1.878585 -2.510724 0.426377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410127 0.000000 3 O 2.240408 1.217187 0.000000 4 C 2.356204 1.496539 2.508453 0.000000 5 H 3.383483 2.268364 2.929928 1.090376 0.000000 6 C 2.356204 2.303884 3.505689 1.349371 2.216165 7 H 3.383484 3.379089 4.565729 2.216165 2.758669 8 C 1.410127 2.273839 3.404120 2.303884 3.379089 9 O 2.240408 3.404120 4.444680 3.505689 4.565729 10 C 3.575056 3.852142 4.529615 3.863954 4.491742 11 H 2.784373 3.431920 4.186475 3.667642 4.512377 12 H 4.493479 4.881434 5.457943 4.986125 5.598775 13 C 3.575187 3.373331 3.708672 3.588466 3.997226 14 H 2.784679 2.579569 2.740330 3.226667 3.760917 15 H 4.493696 4.323556 4.444106 4.670532 5.011443 16 C 4.173628 3.512609 3.842794 3.266512 3.265285 17 H 4.663973 3.766724 3.769775 3.684368 3.469141 18 C 4.646641 4.019865 4.619458 3.255481 3.107223 19 H 5.432634 4.616495 5.144050 3.668796 3.192542 20 C 4.646611 4.410485 5.270331 3.542960 3.694655 21 H 5.432609 5.187712 6.116215 4.096814 4.121580 22 C 4.173535 4.329625 5.224135 3.804297 4.293760 23 H 4.663841 5.060124 6.043813 4.511116 5.087966 6 7 8 9 10 6 C 0.000000 7 H 1.090376 0.000000 8 C 1.496539 2.268364 0.000000 9 O 2.508452 2.929928 1.217187 0.000000 10 C 3.588493 3.997361 3.373384 3.708851 0.000000 11 H 3.226567 3.760956 2.579515 2.740498 1.127896 12 H 4.670531 5.011567 4.323529 4.444186 1.125075 13 C 3.864099 4.491927 3.852386 4.529956 1.521829 14 H 3.667942 4.512701 3.432346 4.186983 2.168530 15 H 4.986276 5.598943 4.881720 5.458338 2.168807 16 C 3.804349 4.293825 4.329763 5.224334 2.546678 17 H 4.511144 5.087985 5.060265 6.044018 3.527361 18 C 3.542972 3.694678 4.410539 5.270419 2.897439 19 H 4.096770 4.121512 5.187719 6.116240 3.996098 20 C 3.255530 3.107334 4.019891 4.619508 2.488189 21 H 3.668851 3.192650 4.616496 5.144040 3.495798 22 C 3.266578 3.265464 3.512640 3.842887 1.482237 23 H 3.684447 3.469365 3.766724 3.769820 2.191094 11 12 13 14 15 11 H 0.000000 12 H 1.803101 0.000000 13 C 2.168533 2.168805 0.000000 14 H 2.254117 2.888451 1.127895 0.000000 15 H 2.888535 2.259074 1.125076 1.803102 0.000000 16 C 3.294806 3.296073 1.482237 2.122231 2.120782 17 H 4.197726 4.195134 2.191094 2.510543 2.501132 18 C 3.682531 3.686402 2.488189 3.208877 3.212046 19 H 4.756660 4.757146 3.495798 4.132156 4.131070 20 C 3.208825 3.212100 2.897438 3.682619 3.686312 21 H 4.132111 4.131117 3.996097 4.756765 4.757039 22 C 2.122226 2.120788 2.546678 3.294882 3.295996 23 H 2.510586 2.501092 3.527360 4.197812 4.195046 16 17 18 19 20 16 C 0.000000 17 H 1.101717 0.000000 18 C 1.342680 2.135009 0.000000 19 H 2.138324 2.497534 1.100073 0.000000 20 C 2.425721 3.439540 1.448299 2.185693 0.000000 21 H 3.393093 4.313306 2.185693 2.462954 1.100073 22 C 2.818019 3.919639 2.425722 3.393093 1.342680 23 H 3.919638 5.021181 3.439540 4.313306 2.135009 21 22 23 21 H 0.000000 22 C 2.138324 0.000000 23 H 2.497533 1.101717 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): 1.1184479 0.7205247 0.5965727 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 453.8319046373 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000148 0.000000 0.000010 Rot= 1.000000 0.000000 -0.000031 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) = -0.902751981190E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.84D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.75D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.55D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000059291 -0.000000021 0.000207683 2 6 -0.000643437 -0.000007630 -0.000341426 3 8 -0.000309830 -0.000022085 -0.000053631 4 6 -0.001823168 0.000011562 -0.001190112 5 1 -0.000227880 -0.000011452 -0.000132439 6 6 -0.001823172 -0.000011223 -0.001190109 7 1 -0.000227875 0.000011497 -0.000132438 8 6 -0.000643414 0.000007732 -0.000341400 9 8 -0.000309726 0.000022119 -0.000053544 10 6 0.000709967 -0.000001466 0.000376501 11 1 0.000061317 0.000002451 0.000004868 12 1 0.000035255 -0.000000439 0.000041157 13 6 0.000709989 0.000001346 0.000376528 14 1 0.000061314 -0.000002464 0.000004885 15 1 0.000035271 0.000000435 0.000041159 16 6 0.000983688 0.000000038 0.000540365 17 1 0.000092866 -0.000000920 0.000051018 18 6 0.000999946 -0.000002163 0.000549090 19 1 0.000091463 -0.000000427 0.000050625 20 6 0.001000005 0.000001989 0.000549128 21 1 0.000091473 0.000000411 0.000050632 22 6 0.000983774 -0.000000199 0.000540428 23 1 0.000092881 0.000000906 0.000051029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823172 RMS 0.000502148 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.005153433 at pt 72 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.75458 # 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 8 0 -2.049920 0.000188 0.324517 2 6 0 -1.549536 1.137006 -0.343058 3 8 0 -1.868104 2.222463 0.106163 4 6 0 -0.703628 0.674625 -1.487793 5 1 0 -0.197326 1.379319 -2.148081 6 6 0 -0.703793 -0.674687 -1.487753 7 1 0 -0.197665 -1.379543 -2.148001 8 6 0 -1.549815 -1.136793 -0.342991 9 8 0 -1.868650 -2.222144 0.106293 10 6 0 1.220663 -0.760842 1.568813 11 1 0 0.154389 -1.126631 1.607241 12 1 0 1.715727 -1.129555 2.509401 13 6 0 1.220911 0.760982 1.568683 14 1 0 0.154760 1.127123 1.607169 15 1 0 1.716203 1.129698 2.509152 16 6 0 1.886434 1.408864 0.413580 17 1 0 1.889096 2.510423 0.431240 18 6 0 2.456114 0.723825 -0.590849 19 1 0 2.949580 1.230967 -1.433136 20 6 0 2.455956 -0.724455 -0.590681 21 1 0 2.949336 -1.231900 -1.432836 22 6 0 1.886096 -1.409137 0.413890 23 1 0 1.888515 -2.510692 0.431803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410105 0.000000 3 O 2.240367 1.217169 0.000000 4 C 2.356233 1.496588 2.508486 0.000000 5 H 3.383467 2.268325 2.929848 1.090374 0.000000 6 C 2.356233 2.303875 3.505662 1.349312 2.216186 7 H 3.383467 3.379112 4.565750 2.216186 2.758862 8 C 1.410105 2.273799 3.404063 2.303875 3.379112 9 O 2.240367 3.404063 4.444608 3.505661 4.565749 10 C 3.581082 3.864076 4.536511 3.886682 4.517331 11 H 2.788204 3.439634 4.190483 3.682384 4.528348 12 H 4.497792 4.892419 5.464011 5.008583 5.625510 13 C 3.581214 3.386964 3.717109 3.612943 4.025925 14 H 2.788511 2.590002 2.746774 3.243513 3.780142 15 H 4.498011 4.335920 4.451488 4.694491 5.041202 16 C 4.181767 3.528781 3.853959 3.295868 3.302277 17 H 4.672100 3.782857 3.782214 3.711477 3.505061 18 C 4.654663 4.034520 4.629320 3.284950 3.145693 19 H 5.440511 4.630242 5.153889 3.695731 3.230506 20 C 4.654633 4.423836 5.278959 3.570043 3.727098 21 H 5.440486 5.199922 6.124448 4.120923 4.151087 22 C 4.181675 4.342740 5.232326 3.829509 4.322017 23 H 4.671969 5.072111 6.051527 4.533244 5.112604 6 7 8 9 10 6 C 0.000000 7 H 1.090374 0.000000 8 C 1.496588 2.268325 0.000000 9 O 2.508486 2.929848 1.217169 0.000000 10 C 3.612969 4.026058 3.387016 3.717287 0.000000 11 H 3.243411 3.780178 2.589945 2.746940 1.127927 12 H 4.694489 5.041325 4.335892 4.451566 1.125053 13 C 3.886828 4.517515 3.864320 4.536851 1.521824 14 H 3.682685 4.528672 3.440060 4.190991 2.168416 15 H 5.008735 5.625677 4.892705 5.464407 2.168856 16 C 3.829559 4.322080 4.342876 5.232524 2.546652 17 H 4.533269 5.112620 5.072250 6.051730 3.527328 18 C 3.570053 3.727119 4.423890 5.279046 2.897363 19 H 4.120877 4.151017 5.199928 6.124472 3.996017 20 C 3.285000 3.145805 4.034547 4.629370 2.488109 21 H 3.695788 3.230615 4.630245 5.153881 3.495726 22 C 3.295935 3.302457 3.528814 3.854052 1.482205 23 H 3.711559 3.505286 3.782858 3.782262 2.191071 11 12 13 14 15 11 H 0.000000 12 H 1.803241 0.000000 13 C 2.168419 2.168853 0.000000 14 H 2.253754 2.888466 1.127926 0.000000 15 H 2.888551 2.259252 1.125054 1.803242 0.000000 16 C 3.294472 3.296237 1.482205 2.121962 2.120927 17 H 4.197660 4.195026 2.191070 2.510826 2.500802 18 C 3.681539 3.687105 2.488109 3.207828 3.212819 19 H 4.755550 4.757947 3.495726 4.131011 4.131962 20 C 3.207775 3.212873 2.897363 3.681628 3.687015 21 H 4.130965 4.132009 3.996016 4.755656 4.757838 22 C 2.121958 2.120933 2.546652 3.294548 3.296159 23 H 2.510870 2.500761 3.527328 4.197747 4.194937 16 17 18 19 20 16 C 0.000000 17 H 1.101703 0.000000 18 C 1.342644 2.134972 0.000000 19 H 2.138291 2.497505 1.100068 0.000000 20 C 2.425685 3.439489 1.448280 2.185651 0.000000 21 H 3.393029 4.313220 2.185651 2.462867 1.100068 22 C 2.818001 3.919599 2.425685 3.393030 1.342644 23 H 3.919599 5.021114 3.439489 4.313220 2.134972 21 22 23 21 H 0.000000 22 C 2.138291 0.000000 23 H 2.497504 1.101703 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): 1.1165917 0.7154529 0.5936271 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 453.3178059776 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000130 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000028 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) = -0.906053748598E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.54D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000099186 -0.000000025 0.000211980 2 6 -0.000604943 -0.000007823 -0.000319626 3 8 -0.000273871 -0.000022061 -0.000042661 4 6 -0.001759669 0.000011932 -0.001130145 5 1 -0.000220847 -0.000011969 -0.000124420 6 6 -0.001759665 -0.000011605 -0.001130135 7 1 -0.000220840 0.000012012 -0.000124418 8 6 -0.000604917 0.000007917 -0.000319601 9 8 -0.000273782 0.000022090 -0.000042586 10 6 0.000640807 -0.000001492 0.000334226 11 1 0.000055649 0.000002129 0.000002323 12 1 0.000030201 -0.000000210 0.000037236 13 6 0.000640837 0.000001382 0.000334260 14 1 0.000055648 -0.000002138 0.000002340 15 1 0.000030217 0.000000206 0.000037239 16 6 0.000917009 -0.000000573 0.000499848 17 1 0.000084660 -0.000000665 0.000046220 18 6 0.000988674 -0.000001821 0.000539551 19 1 0.000092574 -0.000000436 0.000051316 20 6 0.000988733 0.000001654 0.000539592 21 1 0.000092584 0.000000421 0.000051324 22 6 0.000917082 0.000000422 0.000499905 23 1 0.000084673 0.000000653 0.000046231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759669 RMS 0.000479094 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 = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.005565565 at pt 72 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 9.01989 # 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 8 0 -2.049274 0.000188 0.326383 2 6 0 -1.555388 1.136989 -0.346000 3 8 0 -1.870051 2.222430 0.105956 4 6 0 -0.720493 0.674600 -1.498850 5 1 0 -0.221261 1.379412 -2.164373 6 6 0 -0.720658 -0.674659 -1.498810 7 1 0 -0.221600 -1.379632 -2.164292 8 6 0 -1.555666 -1.136774 -0.345933 9 8 0 -1.870597 -2.222111 0.106086 10 6 0 1.226666 -0.760840 1.571911 11 1 0 0.160207 -1.126473 1.607272 12 1 0 1.719148 -1.129625 2.513805 13 6 0 1.226915 0.760979 1.571782 14 1 0 0.160578 1.126963 1.607203 15 1 0 1.719626 1.129768 2.513556 16 6 0 1.895178 1.408853 0.418296 17 1 0 1.898603 2.510389 0.436399 18 6 0 2.465765 0.723814 -0.585576 19 1 0 2.960505 1.230928 -1.427125 20 6 0 2.465607 -0.724445 -0.585407 21 1 0 2.960262 -1.231862 -1.426824 22 6 0 1.894841 -1.409127 0.418606 23 1 0 1.898023 -2.510659 0.436964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410084 0.000000 3 O 2.240328 1.217152 0.000000 4 C 2.356261 1.496635 2.508518 0.000000 5 H 3.383453 2.268291 2.929775 1.090373 0.000000 6 C 2.356261 2.303869 3.505638 1.349259 2.216208 7 H 3.383453 3.379135 4.565771 2.216208 2.759044 8 C 1.410085 2.273763 3.404011 2.303868 3.379135 9 O 2.240328 3.404011 4.444541 3.505638 4.565771 10 C 3.586403 3.875559 4.542970 3.909155 4.542796 11 H 2.791388 3.446998 4.194168 3.696958 4.544259 12 H 4.501367 4.902919 5.469585 5.030754 5.652063 13 C 3.586535 3.400070 3.725007 3.637120 4.054445 14 H 2.791696 2.599931 2.752679 3.260135 3.799252 15 H 4.501587 4.347738 4.458277 4.718131 5.070738 16 C 4.189449 3.544639 3.864766 3.325103 3.339216 17 H 4.679631 3.798477 3.794057 3.738312 3.540756 18 C 4.662711 4.049417 4.639328 3.314925 3.184732 19 H 5.448614 4.644453 5.164076 3.723492 3.269437 20 C 4.662682 4.437415 5.287720 3.597630 3.760134 21 H 5.448590 5.212555 6.132983 4.145811 4.181486 22 C 4.189358 4.355618 5.240264 3.854677 4.350359 23 H 4.679502 5.083740 6.058884 4.555204 5.137215 6 7 8 9 10 6 C 0.000000 7 H 1.090373 0.000000 8 C 1.496634 2.268291 0.000000 9 O 2.508517 2.929775 1.217152 0.000000 10 C 3.637145 4.054577 3.400121 3.725184 0.000000 11 H 3.260031 3.799285 2.599872 2.752843 1.127952 12 H 4.718127 5.070858 4.347708 4.458352 1.125036 13 C 3.909300 4.542979 3.875803 4.543310 1.521819 14 H 3.697260 4.544585 3.447425 4.194677 2.168315 15 H 5.030906 5.652230 4.903205 5.469982 2.168894 16 C 3.854726 4.350420 4.355753 5.240461 2.546625 17 H 4.555227 5.137228 5.083878 6.059086 3.527297 18 C 3.597639 3.760154 4.437468 5.287807 2.897294 19 H 4.145764 4.181414 5.212561 6.133006 3.995942 20 C 3.314976 3.184843 4.049444 4.639378 2.488036 21 H 3.723551 3.269548 4.644457 5.164069 3.495659 22 C 3.325171 3.339395 3.544672 3.864859 1.482176 23 H 3.738396 3.540982 3.798481 3.794105 2.191049 11 12 13 14 15 11 H 0.000000 12 H 1.803361 0.000000 13 C 2.168318 2.168891 0.000000 14 H 2.253436 2.888470 1.127951 0.000000 15 H 2.888557 2.259393 1.125037 1.803362 0.000000 16 C 3.294187 3.296364 1.482176 2.121744 2.121042 17 H 4.197586 4.194940 2.191048 2.511051 2.500545 18 C 3.680726 3.687660 2.488036 3.206975 3.213431 19 H 4.754638 4.758583 3.495659 4.130078 4.132673 20 C 3.206921 3.213486 2.897294 3.680817 3.687569 21 H 4.130032 4.132720 3.995942 4.754746 4.758473 22 C 2.121739 2.121049 2.546625 3.294265 3.296285 23 H 2.511095 2.500504 3.527296 4.197674 4.194850 16 17 18 19 20 16 C 0.000000 17 H 1.101690 0.000000 18 C 1.342611 2.134937 0.000000 19 H 2.138261 2.497475 1.100063 0.000000 20 C 2.425648 3.439438 1.448260 2.185611 0.000000 21 H 3.392970 4.313139 2.185611 2.462790 1.100063 22 C 2.817979 3.919558 2.425649 3.392971 1.342611 23 H 3.919557 5.021048 3.439438 4.313139 2.134937 21 22 23 21 H 0.000000 22 C 2.138261 0.000000 23 H 2.497475 1.101690 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): 1.1148133 0.7104857 0.5907128 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 452.8147669770 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000113 0.000000 -0.000007 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) = -0.909205053650E-01 A.U. after 11 cycles NFock= 10 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 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.77D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.61D-08 Max=7.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.54D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000133935 -0.000000027 0.000212543 2 6 -0.000568484 -0.000007943 -0.000299490 3 8 -0.000239783 -0.000022194 -0.000032939 4 6 -0.001696702 0.000012194 -0.001071544 5 1 -0.000213655 -0.000012387 -0.000116582 6 6 -0.001696694 -0.000011877 -0.001071530 7 1 -0.000213646 0.000012428 -0.000116580 8 6 -0.000568453 0.000008033 -0.000299463 9 8 -0.000239708 0.000022216 -0.000032872 10 6 0.000577048 -0.000001560 0.000295547 11 1 0.000050459 0.000001881 -0.000000244 12 1 0.000025314 -0.000000013 0.000033669 13 6 0.000577088 0.000001460 0.000295583 14 1 0.000050458 -0.000001889 -0.000000227 15 1 0.000025332 0.000000010 0.000033673 16 6 0.000856377 -0.000001171 0.000463275 17 1 0.000077533 -0.000000503 0.000042073 18 6 0.000971976 -0.000001346 0.000528178 19 1 0.000092787 -0.000000468 0.000051646 20 6 0.000972025 0.000001182 0.000528214 21 1 0.000092799 0.000000453 0.000051655 22 6 0.000856448 0.000001032 0.000463333 23 1 0.000077544 0.000000491 0.000042082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696702 RMS 0.000457012 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 = 0.000000007 at pt 73 Maximum DWI gradient std dev = 0.005986518 at pt 72 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.28521 # 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 8 0 -2.048355 0.000188 0.328348 2 6 0 -1.561155 1.136973 -0.348882 3 8 0 -1.871837 2.222399 0.105813 4 6 0 -0.737513 0.674579 -1.509852 5 1 0 -0.245455 1.379498 -2.180583 6 6 0 -0.737678 -0.674634 -1.509812 7 1 0 -0.245793 -1.379714 -2.180501 8 6 0 -1.561433 -1.136757 -0.348815 9 8 0 -1.872383 -2.222080 0.105944 10 6 0 1.232325 -0.760837 1.574779 11 1 0 0.165698 -1.126333 1.607014 12 1 0 1.722148 -1.129681 2.518020 13 6 0 1.232574 0.760976 1.574650 14 1 0 0.166070 1.126822 1.606946 15 1 0 1.722628 1.129823 2.517770 16 6 0 1.903743 1.408840 0.422882 17 1 0 1.907749 2.510356 0.441332 18 6 0 2.475686 0.723803 -0.580179 19 1 0 2.971952 1.230892 -1.420837 20 6 0 2.475529 -0.724436 -0.580010 21 1 0 2.971711 -1.231829 -1.420535 22 6 0 1.903407 -1.409115 0.423193 23 1 0 1.907171 -2.510628 0.441898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410065 0.000000 3 O 2.240291 1.217136 0.000000 4 C 2.356287 1.496678 2.508548 0.000000 5 H 3.383442 2.268262 2.929711 1.090372 0.000000 6 C 2.356288 2.303864 3.505618 1.349212 2.216230 7 H 3.383442 3.379159 4.565793 2.216230 2.759212 8 C 1.410066 2.273730 3.403963 2.303864 3.379158 9 O 2.240291 3.403963 4.444478 3.505618 4.565792 10 C 3.591046 3.886603 4.548998 3.931365 4.568108 11 H 2.793934 3.453998 4.197518 3.711324 4.560058 12 H 4.504216 4.912934 5.474661 5.052627 5.678407 13 C 3.591179 3.412663 3.732373 3.660992 4.082758 14 H 2.794244 2.609344 2.758035 3.276495 3.818190 15 H 4.504438 4.359011 4.464464 4.741444 5.100021 16 C 4.196703 3.560204 3.875231 3.354227 3.376084 17 H 4.686627 3.813649 3.805360 3.764919 3.576251 18 C 4.670759 4.064516 4.649444 3.345350 3.224258 19 H 5.456902 4.659074 5.174558 3.752006 3.309231 20 C 4.670730 4.451189 5.296582 3.625671 3.793696 21 H 5.456879 5.225566 6.141774 4.171416 4.212702 22 C 4.196612 4.368278 5.247961 3.879807 4.378770 23 H 4.686499 5.095057 6.065921 4.577032 5.161810 6 7 8 9 10 6 C 0.000000 7 H 1.090372 0.000000 8 C 1.496678 2.268262 0.000000 9 O 2.508547 2.929711 1.217136 0.000000 10 C 3.661016 4.082887 3.412713 3.732548 0.000000 11 H 3.276389 3.818219 2.609283 2.758196 1.127971 12 H 4.741438 5.100138 4.358978 4.464537 1.125022 13 C 3.931510 4.568291 3.886847 4.549338 1.521814 14 H 3.711628 4.560385 3.454426 4.198028 2.168224 15 H 5.052780 5.678575 4.913222 5.475058 2.168923 16 C 3.879855 4.378829 4.368412 5.248157 2.546600 17 H 4.577052 5.161821 5.095193 6.066122 3.527266 18 C 3.625679 3.793714 4.451241 5.296668 2.897231 19 H 4.171367 4.212629 5.225570 6.141796 3.995874 20 C 3.345401 3.224369 4.064544 4.649495 2.487970 21 H 3.752067 3.309344 4.659079 5.174551 3.495598 22 C 3.354296 3.376263 3.560237 3.875325 1.482149 23 H 3.765006 3.576478 3.813654 3.805410 2.191028 11 12 13 14 15 11 H 0.000000 12 H 1.803463 0.000000 13 C 2.168227 2.168920 0.000000 14 H 2.253156 2.888467 1.127970 0.000000 15 H 2.888554 2.259504 1.125023 1.803464 0.000000 16 C 3.293944 3.296463 1.482149 2.121567 2.121134 17 H 4.197507 4.194872 2.191028 2.511228 2.500348 18 C 3.680062 3.688097 2.487970 3.206285 3.213913 19 H 4.753888 4.759087 3.495598 4.129319 4.133238 20 C 3.206230 3.213969 2.897231 3.680154 3.688005 21 H 4.129272 4.133286 3.995873 4.753998 4.758976 22 C 2.121562 2.121141 2.546599 3.294023 3.296383 23 H 2.511273 2.500306 3.527266 4.197596 4.194781 16 17 18 19 20 16 C 0.000000 17 H 1.101678 0.000000 18 C 1.342582 2.134902 0.000000 19 H 2.138233 2.497445 1.100058 0.000000 20 C 2.425613 3.439389 1.448239 2.185574 0.000000 21 H 3.392915 4.313063 2.185574 2.462721 1.100058 22 C 2.817955 3.919516 2.425613 3.392916 1.342582 23 H 3.919516 5.020984 3.439389 4.313063 2.134902 21 22 23 21 H 0.000000 22 C 2.138233 0.000000 23 H 2.497445 1.101678 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): 1.1131113 0.7056225 0.5878314 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 452.3228698728 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000097 0.000000 -0.000015 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) = -0.912211222276E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=6.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.55D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.53D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000163756 -0.000000030 0.000209779 2 6 -0.000533750 -0.000008014 -0.000280737 3 8 -0.000207630 -0.000022436 -0.000024494 4 6 -0.001633615 0.000012372 -0.001013884 5 1 -0.000206290 -0.000012718 -0.000108896 6 6 -0.001633602 -0.000012066 -0.001013867 7 1 -0.000206280 0.000012757 -0.000108894 8 6 -0.000533722 0.000008098 -0.000280713 9 8 -0.000207561 0.000022452 -0.000024434 10 6 0.000518333 -0.000001663 0.000260168 11 1 0.000045719 0.000001697 -0.000002735 12 1 0.000020669 0.000000153 0.000030392 13 6 0.000518377 0.000001574 0.000260209 14 1 0.000045719 -0.000001703 -0.000002716 15 1 0.000020688 -0.000000156 0.000030397 16 6 0.000800604 -0.000001767 0.000429949 17 1 0.000071284 -0.000000405 0.000038460 18 6 0.000950424 -0.000000798 0.000515097 19 1 0.000092220 -0.000000517 0.000051654 20 6 0.000950475 0.000000638 0.000515136 21 1 0.000092228 0.000000502 0.000051662 22 6 0.000800660 0.000001637 0.000429999 23 1 0.000071294 0.000000394 0.000038470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633615 RMS 0.000435620 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.006421736 at pt 72 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.55053 # 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 8 0 -2.047177 0.000188 0.330394 2 6 0 -1.566839 1.136958 -0.351709 3 8 0 -1.873460 2.222370 0.105730 4 6 0 -0.754680 0.674559 -1.520790 5 1 0 -0.269884 1.379577 -2.196687 6 6 0 -0.754844 -0.674611 -1.520749 7 1 0 -0.270222 -1.379788 -2.196605 8 6 0 -1.567117 -1.136742 -0.351641 9 8 0 -1.874005 -2.222051 0.105862 10 6 0 1.237649 -0.760835 1.577423 11 1 0 0.170873 -1.126208 1.606447 12 1 0 1.724717 -1.129724 2.522059 13 6 0 1.237899 0.760973 1.577294 14 1 0 0.171245 1.126697 1.606382 15 1 0 1.725200 1.129866 2.521810 16 6 0 1.912146 1.408827 0.427352 17 1 0 1.916587 2.510325 0.446070 18 6 0 2.485843 0.723792 -0.574671 19 1 0 2.983867 1.230860 -1.414296 20 6 0 2.485687 -0.724427 -0.574501 21 1 0 2.983627 -1.231799 -1.413993 22 6 0 1.911810 -1.409104 0.427664 23 1 0 1.916010 -2.510598 0.446637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410048 0.000000 3 O 2.240256 1.217122 0.000000 4 C 2.356312 1.496719 2.508576 0.000000 5 H 3.383433 2.268238 2.929655 1.090373 0.000000 6 C 2.356312 2.303861 3.505601 1.349171 2.216251 7 H 3.383434 3.379182 4.565814 2.216251 2.759365 8 C 1.410049 2.273700 3.403919 2.303861 3.379182 9 O 2.240256 3.403919 4.444420 3.505601 4.565814 10 C 3.595041 3.897220 4.554601 3.953309 4.593248 11 H 2.795858 3.460627 4.200527 3.725456 4.575703 12 H 4.506360 4.922472 5.479239 5.074197 5.704524 13 C 3.595174 3.424759 3.739216 3.684557 4.110841 14 H 2.796169 2.618236 2.762838 3.292563 3.836910 15 H 4.506584 4.369746 4.470051 4.764422 5.129028 16 C 4.203558 3.575498 3.885371 3.383248 3.412872 17 H 4.693143 3.828426 3.816177 3.791338 3.611567 18 C 4.678783 4.079786 4.659636 3.376174 3.264203 19 H 5.465336 4.674060 5.185287 3.781209 3.349798 20 C 4.678755 4.465127 5.305515 3.654121 3.827726 21 H 5.465314 5.238912 6.150783 4.197683 4.244670 22 C 4.203468 4.380737 5.255427 3.904906 4.407238 23 H 4.693016 5.106101 6.072667 4.598758 5.186401 6 7 8 9 10 6 C 0.000000 7 H 1.090373 0.000000 8 C 1.496719 2.268237 0.000000 9 O 2.508576 2.929655 1.217121 0.000000 10 C 3.684580 4.110968 3.424808 3.739390 0.000000 11 H 3.292453 3.836935 2.618173 2.762997 1.127986 12 H 4.764415 5.129142 4.369711 4.470122 1.125012 13 C 3.953454 4.593430 3.897464 4.554941 1.521809 14 H 3.725762 4.576032 3.461056 4.201038 2.168141 15 H 5.074351 5.704691 4.922761 5.479637 2.168945 16 C 3.904952 4.407295 4.380870 5.255622 2.546574 17 H 4.598776 5.186409 5.106235 6.072867 3.527238 18 C 3.654127 3.827742 4.465178 5.305600 2.897173 19 H 4.197631 4.244594 5.238915 6.150804 3.995811 20 C 3.376226 3.264314 4.079815 4.659687 2.487911 21 H 3.781272 3.349912 4.674066 5.185281 3.495541 22 C 3.383318 3.413050 3.575533 3.885465 1.482123 23 H 3.791427 3.611795 3.828433 3.816228 2.191009 11 12 13 14 15 11 H 0.000000 12 H 1.803549 0.000000 13 C 2.168144 2.168942 0.000000 14 H 2.252905 2.888456 1.127985 0.000000 15 H 2.888545 2.259590 1.125013 1.803550 0.000000 16 C 3.293737 3.296539 1.482123 2.121425 2.121207 17 H 4.197424 4.194819 2.191008 2.511368 2.500198 18 C 3.679520 3.688438 2.487911 3.205728 3.214291 19 H 4.753272 4.759486 3.495542 4.128703 4.133688 20 C 3.205672 3.214347 2.897173 3.679613 3.688344 21 H 4.128655 4.133736 3.995811 4.753384 4.759374 22 C 2.121420 2.121214 2.546574 3.293817 3.296458 23 H 2.511413 2.500156 3.527237 4.197514 4.194726 16 17 18 19 20 16 C 0.000000 17 H 1.101666 0.000000 18 C 1.342554 2.134869 0.000000 19 H 2.138207 2.497415 1.100053 0.000000 20 C 2.425579 3.439340 1.448219 2.185540 0.000000 21 H 3.392864 4.312992 2.185540 2.462659 1.100053 22 C 2.817931 3.919475 2.425579 3.392865 1.342554 23 H 3.919475 5.020923 3.439340 4.312992 2.134869 21 22 23 21 H 0.000000 22 C 2.138207 0.000000 23 H 2.497414 1.101666 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): 1.1114845 0.7008621 0.5849834 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 451.8421023421 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000080 0.000000 -0.000022 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) = -0.915076001754E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.48D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000188898 -0.000000034 0.000204112 2 6 -0.000500488 -0.000008033 -0.000263110 3 8 -0.000177441 -0.000022760 -0.000017314 4 6 -0.001569989 0.000012477 -0.000956921 5 1 -0.000198761 -0.000012972 -0.000101354 6 6 -0.001569971 -0.000012180 -0.000956902 7 1 -0.000198751 0.000013010 -0.000101353 8 6 -0.000500462 0.000008111 -0.000263084 9 8 -0.000177376 0.000022770 -0.000017261 10 6 0.000464287 -0.000001795 0.000227814 11 1 0.000041404 0.000001561 -0.000005084 12 1 0.000016310 0.000000295 0.000027354 13 6 0.000464335 0.000001716 0.000227856 14 1 0.000041404 -0.000001566 -0.000005065 15 1 0.000016331 -0.000000299 0.000027359 16 6 0.000748764 -0.000002359 0.000399308 17 1 0.000065724 -0.000000351 0.000035267 18 6 0.000924632 -0.000000212 0.000500488 19 1 0.000090962 -0.000000580 0.000051364 20 6 0.000924674 0.000000058 0.000500523 21 1 0.000090970 0.000000566 0.000051372 22 6 0.000748812 0.000002237 0.000399356 23 1 0.000065732 0.000000341 0.000035276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569989 RMS 0.000414719 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.006877111 at pt 72 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.81585 # 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 8 0 -2.045750 0.000187 0.332504 2 6 0 -1.572442 1.136946 -0.354483 3 8 0 -1.874918 2.222343 0.105704 4 6 0 -0.771983 0.674542 -1.531653 5 1 0 -0.294528 1.379649 -2.212666 6 6 0 -0.772147 -0.674591 -1.531612 7 1 0 -0.294865 -1.379855 -2.212583 8 6 0 -1.572719 -1.136728 -0.354415 9 8 0 -1.875463 -2.222023 0.105836 10 6 0 1.242652 -0.760833 1.579850 11 1 0 0.175739 -1.126096 1.605562 12 1 0 1.726853 -1.129758 2.525936 13 6 0 1.242902 0.760970 1.579722 14 1 0 0.176112 1.126584 1.605500 15 1 0 1.727339 1.129899 2.525687 16 6 0 1.920402 1.408813 0.431719 17 1 0 1.925160 2.510295 0.450642 18 6 0 2.496206 0.723781 -0.569063 19 1 0 2.996198 1.230832 -1.407522 20 6 0 2.496050 -0.724418 -0.568893 21 1 0 2.995959 -1.231772 -1.407218 22 6 0 1.920067 -1.409092 0.432031 23 1 0 1.924583 -2.510570 0.451210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410032 0.000000 3 O 2.240222 1.217108 0.000000 4 C 2.356335 1.496757 2.508604 0.000000 5 H 3.383427 2.268218 2.929608 1.090374 0.000000 6 C 2.356336 2.303860 3.505586 1.349133 2.216271 7 H 3.383427 3.379205 4.565835 2.216271 2.759504 8 C 1.410032 2.273674 3.403879 2.303860 3.379204 9 O 2.240222 3.403879 4.444366 3.505586 4.565835 10 C 3.598418 3.907424 4.559790 3.974986 4.618199 11 H 2.797178 3.466882 4.203190 3.739331 4.591163 12 H 4.507821 4.931542 5.483325 5.095460 5.730397 13 C 3.598551 3.436374 3.745549 3.707814 4.138679 14 H 2.797491 2.626609 2.767092 3.308316 3.855377 15 H 4.508047 4.379951 4.475042 4.787062 5.157742 16 C 4.210039 3.590541 3.895199 3.412173 3.449571 17 H 4.699225 3.842855 3.826551 3.817599 3.646723 18 C 4.686766 4.095198 4.669875 3.407355 3.304511 19 H 5.473885 4.689369 5.196222 3.811044 3.391059 20 C 4.686738 4.479205 5.314494 3.682939 3.862177 21 H 5.473864 5.252558 6.159975 4.224560 4.277333 22 C 4.209950 4.393009 5.262672 3.929978 4.435756 23 H 4.699100 5.116903 6.079149 4.620407 5.210997 6 7 8 9 10 6 C 0.000000 7 H 1.090374 0.000000 8 C 1.496757 2.268218 0.000000 9 O 2.508603 2.929608 1.217107 0.000000 10 C 3.707836 4.138804 3.436421 3.745722 0.000000 11 H 3.308203 3.855398 2.626543 2.767248 1.127999 12 H 4.787053 5.157853 4.379914 4.475109 1.125004 13 C 3.975130 4.618380 3.907668 4.560130 1.521804 14 H 3.739638 4.591493 3.467312 4.203703 2.168066 15 H 5.095614 5.730564 4.931831 5.483724 2.168962 16 C 3.930021 4.435811 4.393141 5.262867 2.546550 17 H 4.620422 5.211003 5.117036 6.079347 3.527210 18 C 3.682944 3.862191 4.479255 5.314578 2.897121 19 H 4.224507 4.277254 5.252559 6.159995 3.995754 20 C 3.407407 3.304621 4.095227 4.669926 2.487857 21 H 3.811109 3.391175 4.689376 5.196218 3.495489 22 C 3.412244 3.449749 3.590576 3.895293 1.482099 23 H 3.817690 3.646952 3.842863 3.826603 2.190990 11 12 13 14 15 11 H 0.000000 12 H 1.803623 0.000000 13 C 2.168069 2.168959 0.000000 14 H 2.252679 2.888439 1.127998 0.000000 15 H 2.888529 2.259656 1.125005 1.803624 0.000000 16 C 3.293558 3.296596 1.482099 2.121312 2.121265 17 H 4.197339 4.194777 2.190990 2.511478 2.500088 18 C 3.679077 3.688703 2.487857 3.205279 3.214586 19 H 4.752765 4.759802 3.495490 4.128203 4.134045 20 C 3.205222 3.214643 2.897121 3.679172 3.688608 21 H 4.128154 4.134094 3.995753 4.752878 4.759688 22 C 2.121307 2.121272 2.546550 3.293639 3.296514 23 H 2.511524 2.500045 3.527209 4.197431 4.194684 16 17 18 19 20 16 C 0.000000 17 H 1.101655 0.000000 18 C 1.342529 2.134837 0.000000 19 H 2.138182 2.497384 1.100048 0.000000 20 C 2.425546 3.439293 1.448199 2.185508 0.000000 21 H 3.392817 4.312925 2.185508 2.462604 1.100048 22 C 2.817905 3.919434 2.425546 3.392817 1.342529 23 H 3.919434 5.020866 3.439293 4.312926 2.134836 21 22 23 21 H 0.000000 22 C 2.138182 0.000000 23 H 2.497384 1.101655 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): 1.1099320 0.6962028 0.5821693 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 451.3723921712 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000064 0.000000 -0.000028 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) = -0.917802083941E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.42D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000209666 -0.000000035 0.000196007 2 6 -0.000468498 -0.000008002 -0.000246453 3 8 -0.000149231 -0.000023149 -0.000011311 4 6 -0.001505635 0.000012530 -0.000900572 5 1 -0.000191088 -0.000013167 -0.000093949 6 6 -0.001505611 -0.000012244 -0.000900550 7 1 -0.000191079 0.000013203 -0.000093948 8 6 -0.000468466 0.000008077 -0.000246428 9 8 -0.000149174 0.000023153 -0.000011264 10 6 0.000414550 -0.000001959 0.000198219 11 1 0.000037483 0.000001467 -0.000007247 12 1 0.000012264 0.000000422 0.000024514 13 6 0.000414605 0.000001886 0.000198266 14 1 0.000037483 -0.000001471 -0.000007228 15 1 0.000012285 -0.000000426 0.000024520 16 6 0.000700114 -0.000002946 0.000370887 17 1 0.000060722 -0.000000327 0.000032419 18 6 0.000895229 0.000000391 0.000484545 19 1 0.000089111 -0.000000653 0.000050814 20 6 0.000895269 -0.000000541 0.000484581 21 1 0.000089119 0.000000639 0.000050822 22 6 0.000700151 0.000002833 0.000370927 23 1 0.000060730 0.000000318 0.000032428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505635 RMS 0.000394184 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 = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.007363752 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.08117 # 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 8 0 -2.044086 0.000187 0.334662 2 6 0 -1.577963 1.136935 -0.357207 3 8 0 -1.876210 2.222317 0.105731 4 6 0 -0.789417 0.674528 -1.542433 5 1 0 -0.319373 1.379713 -2.228504 6 6 0 -0.789580 -0.674573 -1.542392 7 1 0 -0.319709 -1.379915 -2.228421 8 6 0 -1.578240 -1.136716 -0.357139 9 8 0 -1.876754 -2.221998 0.105863 10 6 0 1.247344 -0.760831 1.582068 11 1 0 0.180308 -1.125993 1.604352 12 1 0 1.728557 -1.129784 2.529659 13 6 0 1.247594 0.760967 1.581941 14 1 0 0.180682 1.126480 1.604292 15 1 0 1.729045 1.129924 2.529410 16 6 0 1.928525 1.408800 0.435992 17 1 0 1.933504 2.510267 0.455070 18 6 0 2.506750 0.723771 -0.563365 19 1 0 3.008904 1.230806 -1.400533 20 6 0 2.506594 -0.724409 -0.563195 21 1 0 3.008667 -1.231749 -1.400228 22 6 0 1.928190 -1.409079 0.436305 23 1 0 1.932928 -2.510543 0.455639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410017 0.000000 3 O 2.240191 1.217095 0.000000 4 C 2.356357 1.496792 2.508629 0.000000 5 H 3.383423 2.268202 2.929569 1.090377 0.000000 6 C 2.356357 2.303860 3.505574 1.349101 2.216289 7 H 3.383423 3.379227 4.565855 2.216289 2.759628 8 C 1.410018 2.273651 3.403842 2.303860 3.379226 9 O 2.240191 3.403842 4.444316 3.505574 4.565855 10 C 3.601205 3.917226 4.564574 3.996393 4.642951 11 H 2.797914 3.472761 4.205510 3.752932 4.606412 12 H 4.508622 4.940150 5.486926 5.116412 5.756015 13 C 3.601339 3.447524 3.751385 3.730764 4.166260 14 H 2.798229 2.634467 2.770802 3.323738 3.873565 15 H 4.508851 4.389637 4.479443 4.809360 5.186151 16 C 4.216170 3.605348 3.904727 3.441007 3.486177 17 H 4.704914 3.856972 3.836518 3.843729 3.681736 18 C 4.694691 4.110728 4.680135 3.438854 3.345134 19 H 5.482521 4.704965 5.207328 3.841461 3.432949 20 C 4.694664 4.493399 5.323498 3.712091 3.897009 21 H 5.482501 5.266472 6.169320 4.252005 4.310641 22 C 4.216081 4.405106 5.269704 3.955024 4.464316 23 H 4.704789 5.127492 6.085387 4.641997 5.235607 6 7 8 9 10 6 C 0.000000 7 H 1.090377 0.000000 8 C 1.496792 2.268202 0.000000 9 O 2.508629 2.929569 1.217094 0.000000 10 C 3.730784 4.166383 3.447570 3.751556 0.000000 11 H 3.323622 3.873582 2.634398 2.770956 1.128009 12 H 4.809349 5.186259 4.389596 4.479507 1.124998 13 C 3.996538 4.643132 3.917470 4.564914 1.521798 14 H 3.753242 4.606744 3.473194 4.206024 2.167996 15 H 5.116567 5.756183 4.940441 5.487326 2.168974 16 C 3.955066 4.464368 4.405237 5.269898 2.546527 17 H 4.642009 5.235610 5.127623 6.085585 3.527184 18 C 3.712095 3.897021 4.493449 5.323582 2.897072 19 H 4.251950 4.310560 5.266472 6.169339 3.995701 20 C 3.438906 3.345244 4.110757 4.680187 2.487809 21 H 3.841528 3.433066 4.704974 5.207325 3.495442 22 C 3.441078 3.486354 3.605383 3.904821 1.482077 23 H 3.843822 3.681966 3.856982 3.836571 2.190973 11 12 13 14 15 11 H 0.000000 12 H 1.803686 0.000000 13 C 2.167999 2.168971 0.000000 14 H 2.252474 2.888417 1.128008 0.000000 15 H 2.888508 2.259708 1.124999 1.803687 0.000000 16 C 3.293403 3.296640 1.482077 2.121222 2.121312 17 H 4.197253 4.194746 2.190972 2.511565 2.500008 18 C 3.678716 3.688908 2.487809 3.204919 3.214816 19 H 4.752346 4.760051 3.495442 4.127796 4.134329 20 C 3.204861 3.214874 2.897073 3.678812 3.688812 21 H 4.127747 4.134379 3.995701 4.752461 4.759935 22 C 2.121217 2.121318 2.546526 3.293485 3.296557 23 H 2.511612 2.499965 3.527183 4.197346 4.194651 16 17 18 19 20 16 C 0.000000 17 H 1.101644 0.000000 18 C 1.342506 2.134805 0.000000 19 H 2.138160 2.497353 1.100043 0.000000 20 C 2.425514 3.439248 1.448179 2.185479 0.000000 21 H 3.392773 4.312863 2.185478 2.462555 1.100043 22 C 2.817879 3.919395 2.425514 3.392773 1.342506 23 H 3.919395 5.020811 3.439248 4.312864 2.134805 21 22 23 21 H 0.000000 22 C 2.138160 0.000000 23 H 2.497353 1.101644 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): 1.1084529 0.6916425 0.5793890 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 450.9136392374 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000049 0.000000 -0.000034 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) = -0.920391575548E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.33D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.36D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.50D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000226403 -0.000000034 0.000185917 2 6 -0.000437647 -0.000007935 -0.000230618 3 8 -0.000122990 -0.000023584 -0.000006395 4 6 -0.001440548 0.000012546 -0.000844883 5 1 -0.000183311 -0.000013315 -0.000086690 6 6 -0.001440531 -0.000012270 -0.000844865 7 1 -0.000183302 0.000013350 -0.000086689 8 6 -0.000437617 0.000007999 -0.000230599 9 8 -0.000122931 0.000023586 -0.000006350 10 6 0.000368779 -0.000002140 0.000171142 11 1 0.000033929 0.000001403 -0.000009198 12 1 0.000008544 0.000000537 0.000021841 13 6 0.000368836 0.000002076 0.000171191 14 1 0.000033929 -0.000001406 -0.000009179 15 1 0.000008566 -0.000000540 0.000021847 16 6 0.000654132 -0.000003526 0.000344346 17 1 0.000056161 -0.000000324 0.000029843 18 6 0.000862849 0.000000983 0.000467494 19 1 0.000086764 -0.000000735 0.000050037 20 6 0.000862882 -0.000001126 0.000467527 21 1 0.000086770 0.000000722 0.000050044 22 6 0.000654165 0.000003419 0.000344387 23 1 0.000056168 0.000000316 0.000029851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440548 RMS 0.000373957 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 = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.007885638 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.34649 # 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 8 0 -2.042195 0.000187 0.336856 2 6 0 -1.583403 1.136925 -0.359884 3 8 0 -1.877334 2.222294 0.105806 4 6 0 -0.806974 0.674515 -1.553123 5 1 0 -0.344409 1.379771 -2.244190 6 6 0 -0.807137 -0.674557 -1.553081 7 1 0 -0.344744 -1.379968 -2.244106 8 6 0 -1.583680 -1.136705 -0.359816 9 8 0 -1.877878 -2.221974 0.105939 10 6 0 1.251735 -0.760829 1.584083 11 1 0 0.184590 -1.125898 1.602811 12 1 0 1.729830 -1.129803 2.533237 13 6 0 1.251986 0.760965 1.583956 14 1 0 0.184964 1.126385 1.602754 15 1 0 1.730322 1.129943 2.532988 16 6 0 1.936524 1.408787 0.440179 17 1 0 1.941647 2.510241 0.459372 18 6 0 2.517451 0.723760 -0.557583 19 1 0 3.021950 1.230783 -1.393342 20 6 0 2.517296 -0.724400 -0.557412 21 1 0 3.021713 -1.231728 -1.393036 22 6 0 1.936190 -1.409067 0.440492 23 1 0 1.941072 -2.510518 0.459942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410004 0.000000 3 O 2.240161 1.217082 0.000000 4 C 2.356376 1.496825 2.508653 0.000000 5 H 3.383420 2.268191 2.929537 1.090379 0.000000 6 C 2.356377 2.303861 3.505563 1.349072 2.216306 7 H 3.383420 3.379248 4.565874 2.216306 2.759739 8 C 1.410004 2.273630 3.403808 2.303861 3.379248 9 O 2.240161 3.403808 4.444268 3.505563 4.565874 10 C 3.603428 3.926638 4.568960 4.017530 4.667495 11 H 2.798086 3.478267 4.207487 3.766245 4.621432 12 H 4.508785 4.948305 5.490047 5.137049 5.781370 13 C 3.603564 3.458221 3.756735 3.753405 4.193578 14 H 2.798403 2.641814 2.773976 3.338815 3.891454 15 H 4.509017 4.398811 4.483261 4.831313 5.214245 16 C 4.221970 3.619930 3.913964 3.469753 3.522688 17 H 4.710242 3.870808 3.846107 3.869747 3.716619 18 C 4.702548 4.126354 4.690398 3.470638 3.386036 19 H 5.491222 4.720818 5.218575 3.872418 3.475415 20 C 4.702521 4.507692 5.332508 3.741547 3.932189 21 H 5.491203 5.280626 6.178791 4.279980 4.344556 22 C 4.221881 4.417037 5.276529 3.980045 4.492913 23 H 4.710118 5.137887 6.091400 4.663542 5.260238 6 7 8 9 10 6 C 0.000000 7 H 1.090379 0.000000 8 C 1.496825 2.268191 0.000000 9 O 2.508652 2.929537 1.217082 0.000000 10 C 3.753424 4.193698 3.458266 3.756904 0.000000 11 H 3.338696 3.891467 2.641742 2.774127 1.128018 12 H 4.831299 5.214349 4.398767 4.483321 1.124994 13 C 4.017675 4.667675 3.926882 4.569300 1.521794 14 H 3.766557 4.621766 3.478701 4.208002 2.167931 15 H 5.137206 5.781537 4.948597 5.490448 2.168983 16 C 3.980086 4.492963 4.417166 5.276723 2.546504 17 H 4.663552 5.260237 5.138017 6.091596 3.527159 18 C 3.741550 3.932200 4.507741 5.332592 2.897029 19 H 4.279923 4.344473 5.280626 6.178810 3.995653 20 C 3.470691 3.386145 4.126384 4.690450 2.487765 21 H 3.872486 3.475532 4.720828 5.218573 3.495398 22 C 3.469825 3.522864 3.619966 3.914059 1.482056 23 H 3.869841 3.716850 3.870819 3.846161 2.190956 11 12 13 14 15 11 H 0.000000 12 H 1.803739 0.000000 13 C 2.167935 2.168980 0.000000 14 H 2.252284 2.888390 1.128016 0.000000 15 H 2.888483 2.259746 1.124994 1.803740 0.000000 16 C 3.293267 3.296673 1.482056 2.121153 2.121349 17 H 4.197166 4.194723 2.190956 2.511635 2.499953 18 C 3.678421 3.689066 2.487765 3.204631 3.214994 19 H 4.751999 4.760248 3.495398 4.127467 4.134555 20 C 3.204572 3.215052 2.897029 3.678518 3.688969 21 H 4.127416 4.134606 3.995653 4.752115 4.760131 22 C 2.121148 2.121356 2.546504 3.293351 3.296588 23 H 2.511682 2.499909 3.527158 4.197261 4.194626 16 17 18 19 20 16 C 0.000000 17 H 1.101633 0.000000 18 C 1.342485 2.134774 0.000000 19 H 2.138139 2.497322 1.100039 0.000000 20 C 2.425484 3.439204 1.448161 2.185451 0.000000 21 H 3.392732 4.312805 2.185451 2.462511 1.100039 22 C 2.817854 3.919357 2.425484 3.392733 1.342485 23 H 3.919357 5.020759 3.439204 4.312806 2.134774 21 22 23 21 H 0.000000 22 C 2.138139 0.000000 23 H 2.497322 1.101633 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): 1.1070471 0.6871793 0.5766423 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 450.4657404588 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000034 0.000000 -0.000039 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) = -0.922846396388E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.31D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.49D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=1.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000239488 -0.000000038 0.000174278 2 6 -0.000407880 -0.000007832 -0.000215517 3 8 -0.000098667 -0.000024052 -0.000002449 4 6 -0.001374910 0.000012539 -0.000790013 5 1 -0.000175474 -0.000013430 -0.000079587 6 6 -0.001374891 -0.000012275 -0.000789995 7 1 -0.000175465 0.000013464 -0.000079587 8 6 -0.000407855 0.000007899 -0.000215492 9 8 -0.000098611 0.000024047 -0.000002412 10 6 0.000326664 -0.000002342 0.000146372 11 1 0.000030711 0.000001367 -0.000010929 12 1 0.000005148 0.000000640 0.000019308 13 6 0.000326726 0.000002283 0.000146421 14 1 0.000030711 -0.000001368 -0.000010909 15 1 0.000005170 -0.000000643 0.000019316 16 6 0.000610435 -0.000004104 0.000319411 17 1 0.000051966 -0.000000334 0.000027495 18 6 0.000828121 0.000001564 0.000449574 19 1 0.000084008 -0.000000824 0.000049073 20 6 0.000828153 -0.000001702 0.000449607 21 1 0.000084016 0.000000811 0.000049082 22 6 0.000610462 0.000004004 0.000319449 23 1 0.000051973 0.000000326 0.000027503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374910 RMS 0.000354031 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 = 0.000000013 at pt 39 Maximum DWI gradient std dev = 0.008452032 at pt 72 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.61181 # 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 8 0 -2.040088 0.000186 0.339073 2 6 0 -1.588763 1.136916 -0.362516 3 8 0 -1.878291 2.222272 0.105927 4 6 0 -0.824648 0.674504 -1.563714 5 1 0 -0.369628 1.379823 -2.259712 6 6 0 -0.824812 -0.674542 -1.563672 7 1 0 -0.369962 -1.380015 -2.259628 8 6 0 -1.589040 -1.136696 -0.362447 9 8 0 -1.878834 -2.221952 0.106060 10 6 0 1.255834 -0.760827 1.585898 11 1 0 0.188593 -1.125810 1.600936 12 1 0 1.730676 -1.129818 2.536673 13 6 0 1.256086 0.760962 1.585772 14 1 0 0.188968 1.126297 1.600882 15 1 0 1.731171 1.129957 2.536425 16 6 0 1.944406 1.408774 0.444287 17 1 0 1.949612 2.510216 0.463563 18 6 0 2.528293 0.723751 -0.551722 19 1 0 3.035305 1.230763 -1.385960 20 6 0 2.528138 -0.724393 -0.551551 21 1 0 3.035069 -1.231710 -1.385653 22 6 0 1.944072 -1.409055 0.444601 23 1 0 1.949038 -2.510494 0.464135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409991 0.000000 3 O 2.240133 1.217070 0.000000 4 C 2.356394 1.496855 2.508674 0.000000 5 H 3.383418 2.268182 2.929510 1.090382 0.000000 6 C 2.356394 2.303862 3.505554 1.349046 2.216322 7 H 3.383418 3.379268 4.565892 2.216322 2.759839 8 C 1.409991 2.273612 3.403778 2.303862 3.379268 9 O 2.240133 3.403778 4.444224 3.505554 4.565892 10 C 3.605109 3.935667 4.572956 4.038395 4.691826 11 H 2.797711 3.483399 4.209122 3.779259 4.636207 12 H 4.508328 4.956012 5.492693 5.157367 5.806453 13 C 3.605246 3.468477 3.761607 3.775737 4.220626 14 H 2.798031 2.648655 2.776619 3.353536 3.909027 15 H 4.508562 4.407479 4.486500 4.852916 5.242015 16 C 4.227455 3.634298 3.922917 3.498412 3.559101 17 H 4.715235 3.884386 3.855341 3.895666 3.751385 18 C 4.710325 4.142059 4.700643 3.502680 3.427186 19 H 5.499970 4.736903 5.229937 3.903878 3.518413 20 C 4.710299 4.522066 5.341509 3.771281 3.967693 21 H 5.499951 5.295000 6.188368 4.308454 4.379046 22 C 4.227367 4.428807 5.283152 4.005042 4.521544 23 H 4.715112 5.148106 6.097198 4.685053 5.284896 6 7 8 9 10 6 C 0.000000 7 H 1.090382 0.000000 8 C 1.496855 2.268182 0.000000 9 O 2.508674 2.929510 1.217070 0.000000 10 C 3.775755 4.220743 3.468520 3.761775 0.000000 11 H 3.353413 3.909035 2.648579 2.776767 1.128025 12 H 4.852899 5.242116 4.407432 4.486557 1.124990 13 C 4.038540 4.692005 3.935912 4.573297 1.521789 14 H 3.779574 4.636544 3.483835 4.209640 2.167871 15 H 5.157525 5.806621 4.956306 5.493096 2.168989 16 C 4.005081 4.521592 4.428936 5.283344 2.546483 17 H 4.685060 5.284892 5.148234 6.097394 3.527135 18 C 3.771283 3.967701 4.522114 5.341592 2.896989 19 H 4.308395 4.378961 5.294998 6.188386 3.995609 20 C 3.502734 3.427295 4.142090 4.700695 2.487725 21 H 3.903947 3.518532 4.736915 5.229936 3.495357 22 C 3.498484 3.559277 3.634334 3.923012 1.482036 23 H 3.895762 3.751616 3.884398 3.855396 2.190941 11 12 13 14 15 11 H 0.000000 12 H 1.803785 0.000000 13 C 2.167874 2.168986 0.000000 14 H 2.252107 2.888360 1.128024 0.000000 15 H 2.888454 2.259775 1.124991 1.803786 0.000000 16 C 3.293149 3.296697 1.482036 2.121101 2.121379 17 H 4.197080 4.194707 2.190940 2.511691 2.499918 18 C 3.678180 3.689187 2.487725 3.204402 3.215130 19 H 4.751710 4.760405 3.495358 4.127199 4.134736 20 C 3.204342 3.215190 2.896989 3.678279 3.689088 21 H 4.127148 4.134787 3.995608 4.751829 4.760286 22 C 2.121096 2.121386 2.546482 3.293234 3.296611 23 H 2.511739 2.499873 3.527134 4.197176 4.194608 16 17 18 19 20 16 C 0.000000 17 H 1.101623 0.000000 18 C 1.342466 2.134744 0.000000 19 H 2.138119 2.497292 1.100034 0.000000 20 C 2.425456 3.439163 1.448143 2.185426 0.000000 21 H 3.392695 4.312751 2.185426 2.462472 1.100034 22 C 2.817829 3.919321 2.425456 3.392695 1.342466 23 H 3.919321 5.020710 3.439163 4.312752 2.134744 21 22 23 21 H 0.000000 22 C 2.138119 0.000000 23 H 2.497292 1.101623 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): 1.1057144 0.6828115 0.5739294 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 450.0286101446 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000019 0.000000 -0.000045 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) = -0.925168594963E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000249305 -0.000000037 0.000161524 2 6 -0.000379167 -0.000007696 -0.000201091 3 8 -0.000076217 -0.000024553 0.000000643 4 6 -0.001309024 0.000012520 -0.000736180 5 1 -0.000167627 -0.000013527 -0.000072659 6 6 -0.001309000 -0.000012267 -0.000736162 7 1 -0.000167618 0.000013559 -0.000072660 8 6 -0.000379135 0.000007756 -0.000201077 9 8 -0.000076166 0.000024546 0.000000684 10 6 0.000287923 -0.000002562 0.000123708 11 1 0.000027809 0.000001348 -0.000012438 12 1 0.000002067 0.000000740 0.000016901 13 6 0.000287988 0.000002509 0.000123759 14 1 0.000027809 -0.000001349 -0.000012417 15 1 0.000002090 -0.000000743 0.000016909 16 6 0.000568779 -0.000004682 0.000295898 17 1 0.000048069 -0.000000354 0.000025334 18 6 0.000791675 0.000002128 0.000431041 19 1 0.000080927 -0.000000919 0.000047962 20 6 0.000791703 -0.000002261 0.000431074 21 1 0.000080933 0.000000907 0.000047970 22 6 0.000568804 0.000004589 0.000295937 23 1 0.000048075 0.000000346 0.000025341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309024 RMS 0.000334444 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 = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.009077907 at pt 72 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.87713 # 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 8 0 -2.037771 0.000186 0.341303 2 6 0 -1.594042 1.136909 -0.365102 3 8 0 -1.879076 2.222251 0.106089 4 6 0 -0.842436 0.674494 -1.574200 5 1 0 -0.395026 1.379870 -2.275064 6 6 0 -0.842599 -0.674529 -1.574158 7 1 0 -0.395360 -1.380057 -2.274979 8 6 0 -1.594318 -1.136688 -0.365033 9 8 0 -1.879619 -2.221932 0.106223 10 6 0 1.259648 -0.760825 1.587517 11 1 0 0.192324 -1.125727 1.598724 12 1 0 1.731095 -1.129829 2.539972 13 6 0 1.259901 0.760959 1.587392 14 1 0 0.192700 1.126213 1.598674 15 1 0 1.731594 1.129967 2.539725 16 6 0 1.952177 1.408761 0.448320 17 1 0 1.957415 2.510192 0.467654 18 6 0 2.539259 0.723742 -0.545787 19 1 0 3.048945 1.230744 -1.378394 20 6 0 2.539105 -0.724385 -0.545616 21 1 0 3.048710 -1.231693 -1.378086 22 6 0 1.951844 -1.409044 0.448635 23 1 0 1.956843 -2.510471 0.468226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409979 0.000000 3 O 2.240108 1.217059 0.000000 4 C 2.356410 1.496882 2.508694 0.000000 5 H 3.383418 2.268176 2.929488 1.090386 0.000000 6 C 2.356410 2.303865 3.505546 1.349023 2.216337 7 H 3.383418 3.379288 4.565909 2.216337 2.759927 8 C 1.409980 2.273597 3.403750 2.303864 3.379288 9 O 2.240108 3.403750 4.444183 3.505546 4.565909 10 C 3.606266 3.944320 4.576566 4.058984 4.715936 11 H 2.796804 3.488157 4.210417 3.791962 4.650724 12 H 4.507265 4.963275 5.494867 5.177360 5.831257 13 C 3.606404 3.478298 3.766007 3.797757 4.247399 14 H 2.797127 2.654991 2.778734 3.367891 3.926272 15 H 4.507502 4.415645 4.489165 4.874163 5.269455 16 C 4.232638 3.648456 3.931589 3.526982 3.595417 17 H 4.719916 3.897721 3.864234 3.921494 3.786041 18 C 4.718015 4.157828 4.710856 3.534957 3.468564 19 H 5.508749 4.753198 5.241390 3.935810 3.561909 20 C 4.717989 4.536508 5.350487 3.801272 4.003500 21 H 5.508731 5.309573 6.198031 4.337399 4.414087 22 C 4.232550 4.440422 5.289574 4.030011 4.550207 23 H 4.719793 5.158158 6.102793 4.706535 5.309585 6 7 8 9 10 6 C 0.000000 7 H 1.090386 0.000000 8 C 1.496882 2.268176 0.000000 9 O 2.508694 2.929488 1.217059 0.000000 10 C 3.797773 4.247514 3.478339 3.766173 0.000000 11 H 3.367763 3.926275 2.654911 2.778880 1.128033 12 H 4.874143 5.269552 4.415594 4.489218 1.124988 13 C 4.059129 4.716116 3.944564 4.576907 1.521784 14 H 3.792279 4.651064 3.488596 4.210937 2.167813 15 H 5.177519 5.831426 4.963570 5.495272 2.168992 16 C 4.030049 4.550252 4.440550 5.289766 2.546462 17 H 4.706540 5.309578 5.158285 6.102987 3.527112 18 C 3.801272 4.003506 4.536555 5.350569 2.896952 19 H 4.337338 4.413999 5.309569 6.198048 3.995568 20 C 3.535011 3.468672 4.157858 4.710908 2.487689 21 H 3.935882 3.562029 4.753211 5.241391 3.495320 22 C 3.527054 3.595592 3.648492 3.931684 1.482018 23 H 3.921593 3.786274 3.897735 3.864290 2.190926 11 12 13 14 15 11 H 0.000000 12 H 1.803824 0.000000 13 C 2.167817 2.168989 0.000000 14 H 2.251940 2.888327 1.128031 0.000000 15 H 2.888423 2.259797 1.124989 1.803825 0.000000 16 C 3.293044 3.296714 1.482018 2.121063 2.121404 17 H 4.196995 4.194696 2.190925 2.511737 2.499898 18 C 3.677984 3.689277 2.487689 3.204222 3.215234 19 H 4.751470 4.760528 3.495321 4.126984 4.134879 20 C 3.204161 3.215294 2.896952 3.678085 3.689177 21 H 4.126932 4.134932 3.995568 4.751591 4.760407 22 C 2.121057 2.121411 2.546462 3.293131 3.296627 23 H 2.511786 2.499853 3.527112 4.197093 4.194596 16 17 18 19 20 16 C 0.000000 17 H 1.101613 0.000000 18 C 1.342448 2.134715 0.000000 19 H 2.138101 2.497262 1.100030 0.000000 20 C 2.425429 3.439123 1.448127 2.185403 0.000000 21 H 3.392660 4.312700 2.185403 2.462438 1.100030 22 C 2.817805 3.919286 2.425429 3.392661 1.342448 23 H 3.919286 5.020663 3.439123 4.312701 2.134715 21 22 23 21 H 0.000000 22 C 2.138101 0.000000 23 H 2.497262 1.101613 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): 1.1044550 0.6785378 0.5712501 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 449.6021952035 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= 0.000004 0.000000 -0.000050 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) = -0.927360577781E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.67D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.20D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.47D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000256256 -0.000000040 0.000148034 2 6 -0.000351512 -0.000007538 -0.000187323 3 8 -0.000055575 -0.000025076 0.000003010 4 6 -0.001243270 0.000012507 -0.000683641 5 1 -0.000159825 -0.000013615 -0.000065927 6 6 -0.001243255 -0.000012264 -0.000683628 7 1 -0.000159816 0.000013646 -0.000065928 8 6 -0.000351490 0.000007599 -0.000187304 9 8 -0.000055522 0.000025065 0.000003047 10 6 0.000252305 -0.000002799 0.000102977 11 1 0.000025195 0.000001351 -0.000013729 12 1 -0.000000712 0.000000834 0.000014603 13 6 0.000252370 0.000002751 0.000103030 14 1 0.000025194 -0.000001351 -0.000013709 15 1 -0.000000689 -0.000000836 0.000014612 16 6 0.000529032 -0.000005265 0.000273683 17 1 0.000044439 -0.000000381 0.000023334 18 6 0.000754063 0.000002675 0.000412132 19 1 0.000077607 -0.000001019 0.000046745 20 6 0.000754094 -0.000002802 0.000412166 21 1 0.000077613 0.000001008 0.000046754 22 6 0.000529052 0.000005176 0.000273720 23 1 0.000044444 0.000000373 0.000023342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243270 RMS 0.000315259 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 = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.009770755 at pt 72 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.14246 # 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 8 0 -2.035251 0.000186 0.343538 2 6 0 -1.599237 1.136903 -0.367644 3 8 0 -1.879689 2.222232 0.106292 4 6 0 -0.860331 0.674486 -1.584575 5 1 0 -0.420603 1.379913 -2.290239 6 6 0 -0.860494 -0.674518 -1.584533 7 1 0 -0.420936 -1.380094 -2.290153 8 6 0 -1.599513 -1.136681 -0.367574 9 8 0 -1.880231 -2.221913 0.106426 10 6 0 1.263180 -0.760823 1.588941 11 1 0 0.195789 -1.125648 1.596172 12 1 0 1.731089 -1.129837 2.543134 13 6 0 1.263434 0.760957 1.588816 14 1 0 0.196165 1.126134 1.596125 15 1 0 1.731591 1.129975 2.542887 16 6 0 1.959841 1.408748 0.452283 17 1 0 1.965070 2.510169 0.471653 18 6 0 2.550337 0.723733 -0.539781 19 1 0 3.062851 1.230727 -1.370650 20 6 0 2.550183 -0.724379 -0.539609 21 1 0 3.062617 -1.231679 -1.370340 22 6 0 1.959508 -1.409033 0.452597 23 1 0 1.964498 -2.510450 0.472226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409969 0.000000 3 O 2.240084 1.217049 0.000000 4 C 2.356424 1.496908 2.508712 0.000000 5 H 3.383417 2.268172 2.929470 1.090390 0.000000 6 C 2.356424 2.303867 3.505539 1.349004 2.216350 7 H 3.383418 3.379306 4.565924 2.216350 2.760007 8 C 1.409969 2.273584 3.403725 2.303867 3.379306 9 O 2.240084 3.403725 4.444145 3.505539 4.565924 10 C 3.606912 3.952597 4.579792 4.079291 4.739822 11 H 2.795377 3.492539 4.211372 3.804342 4.664972 12 H 4.505607 4.970091 5.496571 5.197020 5.855776 13 C 3.607051 3.487687 3.769938 3.819459 4.273893 14 H 2.795703 2.660822 2.780325 3.381867 3.943176 15 H 4.505847 4.423308 4.491255 4.895046 5.296557 16 C 4.237527 3.662406 3.939982 3.555461 3.631635 17 H 4.724298 3.910826 3.872799 3.947239 3.820597 18 C 4.725610 4.173644 4.721021 3.567447 3.510151 19 H 5.517546 4.769684 5.252917 3.968189 3.605877 20 C 4.725584 4.551003 5.359428 3.831499 4.039593 21 H 5.517529 5.324328 6.207764 4.366794 4.449657 22 C 4.237439 4.451882 5.295795 4.054949 4.578897 23 H 4.724177 5.168053 6.108188 4.727992 5.334308 6 7 8 9 10 6 C 0.000000 7 H 1.090390 0.000000 8 C 1.496907 2.268172 0.000000 9 O 2.508712 2.929470 1.217049 0.000000 10 C 3.819473 4.274005 3.487726 3.770102 0.000000 11 H 3.381735 3.943174 2.660739 2.780468 1.128040 12 H 4.895023 5.296650 4.423254 4.491304 1.124986 13 C 4.079436 4.740001 3.952842 4.580134 1.521780 14 H 3.804663 4.665314 3.492980 4.211894 2.167759 15 H 5.197181 5.855946 4.970389 5.496977 2.168995 16 C 4.054985 4.578941 4.452008 5.295987 2.546442 17 H 4.727995 5.334299 5.168178 6.108382 3.527091 18 C 3.831498 4.039598 4.551049 5.359510 2.896919 19 H 4.366731 4.449567 5.324323 6.207780 3.995531 20 C 3.567502 3.510259 4.173675 4.721074 2.487656 21 H 3.968263 3.605999 4.769698 5.252918 3.495286 22 C 3.555534 3.631809 3.662443 3.940077 1.482001 23 H 3.947339 3.820830 3.910842 3.872855 2.190912 11 12 13 14 15 11 H 0.000000 12 H 1.803857 0.000000 13 C 2.167763 2.168992 0.000000 14 H 2.251782 2.888291 1.128038 0.000000 15 H 2.888389 2.259812 1.124987 1.803858 0.000000 16 C 3.292951 3.296726 1.482001 2.121037 2.121424 17 H 4.196911 4.194690 2.190911 2.511775 2.499892 18 C 3.677826 3.689344 2.487656 3.204083 3.215310 19 H 4.751271 4.760626 3.495286 4.126812 4.134994 20 C 3.204021 3.215372 2.896919 3.677929 3.689241 21 H 4.126759 4.135047 3.995531 4.751394 4.760503 22 C 2.121032 2.121431 2.546442 3.293039 3.296637 23 H 2.511825 2.499846 3.527090 4.197011 4.194589 16 17 18 19 20 16 C 0.000000 17 H 1.101604 0.000000 18 C 1.342431 2.134687 0.000000 19 H 2.138084 2.497233 1.100026 0.000000 20 C 2.425404 3.439085 1.448112 2.185382 0.000000 21 H 3.392628 4.312653 2.185382 2.462407 1.100026 22 C 2.817781 3.919252 2.425404 3.392629 1.342431 23 H 3.919252 5.020619 3.439085 4.312654 2.134687 21 22 23 21 H 0.000000 22 C 2.138084 0.000000 23 H 2.497233 1.101604 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): 1.1032694 0.6743572 0.5686049 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 449.1864840344 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000011 0.000000 -0.000054 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) = -0.929425256537E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.46D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000260728 -0.000000037 0.000134150 2 6 -0.000324951 -0.000007354 -0.000174191 3 8 -0.000036669 -0.000025628 0.000004760 4 6 -0.001178096 0.000012495 -0.000632672 5 1 -0.000152122 -0.000013703 -0.000059413 6 6 -0.001178083 -0.000012264 -0.000632659 7 1 -0.000152114 0.000013733 -0.000059413 8 6 -0.000324926 0.000007402 -0.000174180 9 8 -0.000036618 0.000025621 0.000004795 10 6 0.000219601 -0.000003047 0.000084039 11 1 0.000022855 0.000001362 -0.000014819 12 1 -0.000003209 0.000000928 0.000012408 13 6 0.000219666 0.000003004 0.000084091 14 1 0.000022853 -0.000001362 -0.000014799 15 1 -0.000003185 -0.000000930 0.000012417 16 6 0.000491100 -0.000005856 0.000252667 17 1 0.000041026 -0.000000412 0.000021470 18 6 0.000715876 0.000003209 0.000393112 19 1 0.000074105 -0.000001127 0.000045452 20 6 0.000715906 -0.000003330 0.000393148 21 1 0.000074110 0.000001116 0.000045460 22 6 0.000491117 0.000005774 0.000252702 23 1 0.000041031 0.000000406 0.000021477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178096 RMS 0.000296561 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 = 0.000000021 at pt 44 Maximum DWI gradient std dev = 0.010544446 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.40778 # 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 8 0 -2.032533 0.000185 0.345771 2 6 0 -1.604348 1.136897 -0.370141 3 8 0 -1.880126 2.222214 0.106532 4 6 0 -0.878330 0.674479 -1.594832 5 1 0 -0.446357 1.379951 -2.305231 6 6 0 -0.878493 -0.674507 -1.594790 7 1 0 -0.446689 -1.380128 -2.305145 8 6 0 -1.604623 -1.136675 -0.370071 9 8 0 -1.880668 -2.221895 0.106666 10 6 0 1.266434 -0.760821 1.590170 11 1 0 0.198990 -1.125572 1.593276 12 1 0 1.730655 -1.129843 2.546158 13 6 0 1.266689 0.760954 1.590046 14 1 0 0.199367 1.126059 1.593233 15 1 0 1.731162 1.129979 2.545912 16 6 0 1.967399 1.408736 0.456176 17 1 0 1.972583 2.510148 0.475565 18 6 0 2.561516 0.723725 -0.533705 19 1 0 3.077006 1.230712 -1.362729 20 6 0 2.561362 -0.724372 -0.533533 21 1 0 3.076773 -1.231666 -1.362418 22 6 0 1.967066 -1.409022 0.456491 23 1 0 1.972012 -2.510430 0.476140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409959 0.000000 3 O 2.240062 1.217039 0.000000 4 C 2.356436 1.496930 2.508728 0.000000 5 H 3.383418 2.268170 2.929454 1.090394 0.000000 6 C 2.356436 2.303870 3.505533 1.348986 2.216363 7 H 3.383418 3.379324 4.565938 2.216364 2.760079 8 C 1.409960 2.273572 3.403702 2.303870 3.379324 9 O 2.240062 3.403702 4.444110 3.505533 4.565938 10 C 3.607054 3.960498 4.582633 4.099309 4.763476 11 H 2.793437 3.496541 4.211983 3.816390 4.678939 12 H 4.503360 4.976460 5.497800 5.216338 5.880002 13 C 3.607195 3.496644 3.773399 3.840837 4.300100 14 H 2.793766 2.666147 2.781390 3.395454 3.959727 15 H 4.503604 4.430467 4.492767 4.915556 5.323312 16 C 4.242129 3.676149 3.948094 3.583844 3.667753 17 H 4.728394 3.923706 3.881038 3.972899 3.855054 18 C 4.733103 4.189497 4.731126 3.600133 3.551933 19 H 5.526351 4.786346 5.264500 4.000994 3.650296 20 C 4.733078 4.565541 5.368322 3.861946 4.075962 21 H 5.526335 5.339252 6.217553 4.396618 4.485743 22 C 4.242041 4.463185 5.301815 4.079851 4.607612 23 H 4.728273 5.177793 6.113387 4.749423 5.359067 6 7 8 9 10 6 C 0.000000 7 H 1.090394 0.000000 8 C 1.496930 2.268169 0.000000 9 O 2.508728 2.929454 1.217038 0.000000 10 C 3.840850 4.300210 3.496681 3.773562 0.000000 11 H 3.395318 3.959720 2.666059 2.781530 1.128047 12 H 4.915530 5.323402 4.430409 4.492812 1.124985 13 C 4.099455 4.763655 3.960743 4.582975 1.521775 14 H 3.816714 4.679285 3.496986 4.212508 2.167708 15 H 5.216500 5.880172 4.976760 5.498209 2.168996 16 C 4.079885 4.607654 4.463311 5.302005 2.546424 17 H 4.749424 5.359055 5.177916 6.113580 3.527071 18 C 3.861944 4.075965 4.565586 5.368403 2.896888 19 H 4.396553 4.485650 5.339246 6.217568 3.995496 20 C 3.600188 3.552041 4.189528 4.731180 2.487626 21 H 4.001069 3.650419 4.786361 5.264502 3.495254 22 C 3.583918 3.667926 3.676186 3.948189 1.481984 23 H 3.973001 3.855288 3.923722 3.881096 2.190898 11 12 13 14 15 11 H 0.000000 12 H 1.803886 0.000000 13 C 2.167712 2.168992 0.000000 14 H 2.251631 2.888253 1.128046 0.000000 15 H 2.888353 2.259822 1.124986 1.803887 0.000000 16 C 3.292869 3.296734 1.481984 2.121023 2.121440 17 H 4.196828 4.194689 2.190898 2.511807 2.499897 18 C 3.677700 3.689390 2.487626 3.203979 3.215365 19 H 4.751107 4.760702 3.495255 4.126677 4.135084 20 C 3.203916 3.215428 2.896888 3.677805 3.689286 21 H 4.126623 4.135138 3.995496 4.751232 4.760576 22 C 2.121018 2.121447 2.546423 3.292959 3.296643 23 H 2.511858 2.499850 3.527070 4.196930 4.194585 16 17 18 19 20 16 C 0.000000 17 H 1.101594 0.000000 18 C 1.342416 2.134660 0.000000 19 H 2.138069 2.497205 1.100021 0.000000 20 C 2.425380 3.439049 1.448098 2.185363 0.000000 21 H 3.392599 4.312609 2.185363 2.462379 1.100021 22 C 2.817758 3.919220 2.425380 3.392599 1.342416 23 H 3.919220 5.020578 3.439050 4.312609 2.134660 21 22 23 21 H 0.000000 22 C 2.138069 0.000000 23 H 2.497205 1.101594 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): 1.1021585 0.6702691 0.5659940 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 448.7815121971 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000026 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000005 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) = -0.931366120740E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.10D-08 Max=7.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.45D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000263106 -0.000000037 0.000120166 2 6 -0.000299532 -0.000007149 -0.000161717 3 8 -0.000019421 -0.000026207 0.000005992 4 6 -0.001113953 0.000012503 -0.000583525 5 1 -0.000144565 -0.000013799 -0.000053134 6 6 -0.001113941 -0.000012283 -0.000583513 7 1 -0.000144558 0.000013827 -0.000053135 8 6 -0.000299513 0.000007199 -0.000161703 9 8 -0.000019368 0.000026194 0.000006021 10 6 0.000189615 -0.000003313 0.000066757 11 1 0.000020767 0.000001390 -0.000015720 12 1 -0.000005440 0.000001021 0.000010307 13 6 0.000189682 0.000003273 0.000066810 14 1 0.000020765 -0.000001388 -0.000015699 15 1 -0.000005417 -0.000001023 0.000010316 16 6 0.000454968 -0.000006463 0.000232795 17 1 0.000037824 -0.000000449 0.000019733 18 6 0.000677572 0.000003741 0.000374196 19 1 0.000070494 -0.000001240 0.000044122 20 6 0.000677597 -0.000003856 0.000374229 21 1 0.000070499 0.000001230 0.000044130 22 6 0.000454989 0.000006386 0.000232832 23 1 0.000037829 0.000000442 0.000019741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113953 RMS 0.000278437 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 = 0.000000023 at pt 45 Maximum DWI gradient std dev = 0.011404058 at pt 95 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.67311 # 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 8 0 -2.029619 0.000185 0.347996 2 6 0 -1.609371 1.136893 -0.372592 3 8 0 -1.880384 2.222198 0.106808 4 6 0 -0.896429 0.674473 -1.604965 5 1 0 -0.472288 1.379986 -2.320034 6 6 0 -0.896591 -0.674498 -1.604923 7 1 0 -0.472619 -1.380158 -2.319948 8 6 0 -1.609646 -1.136670 -0.372522 9 8 0 -1.880924 -2.221879 0.106943 10 6 0 1.269408 -0.760819 1.591203 11 1 0 0.201928 -1.125500 1.590030 12 1 0 1.729792 -1.129846 2.549043 13 6 0 1.269664 0.760952 1.591080 14 1 0 0.202307 1.125987 1.589991 15 1 0 1.730303 1.129982 2.548797 16 6 0 1.974849 1.408725 0.460002 17 1 0 1.979959 2.510128 0.479395 18 6 0 2.572786 0.723717 -0.527561 19 1 0 3.091397 1.230699 -1.354634 20 6 0 2.572633 -0.724367 -0.527387 21 1 0 3.091166 -1.231655 -1.354321 22 6 0 1.974517 -1.409012 0.460318 23 1 0 1.979389 -2.510411 0.479972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409951 0.000000 3 O 2.240041 1.217029 0.000000 4 C 2.356447 1.496951 2.508742 0.000000 5 H 3.383418 2.268168 2.929440 1.090398 0.000000 6 C 2.356447 2.303874 3.505527 1.348971 2.216376 7 H 3.383418 3.379341 4.565952 2.216376 2.760144 8 C 1.409951 2.273563 3.403682 2.303873 3.379341 9 O 2.240041 3.403681 4.444077 3.505527 4.565951 10 C 3.606698 3.968019 4.585085 4.119029 4.786891 11 H 2.790989 3.500159 4.212250 3.828091 4.692614 12 H 4.500527 4.982375 5.498552 5.235301 5.903924 13 C 3.606840 3.505165 3.776388 3.861883 4.326016 14 H 2.791321 2.670960 2.781925 3.408640 3.975914 15 H 4.500775 4.437114 4.493695 4.935681 5.349712 16 C 4.246445 3.689680 3.955920 3.612126 3.703769 17 H 4.732208 3.936362 3.888955 3.998474 3.889414 18 C 4.740488 4.205373 4.741158 3.632998 3.593901 19 H 5.535153 4.803168 5.276124 4.034204 3.695150 20 C 4.740463 4.580110 5.377156 3.892597 4.112593 21 H 5.535138 5.354331 6.227384 4.426856 4.522330 22 C 4.246358 4.474329 5.307627 4.104708 4.636348 23 H 4.732088 5.187378 6.118389 4.770826 5.383860 6 7 8 9 10 6 C 0.000000 7 H 1.090398 0.000000 8 C 1.496951 2.268168 0.000000 9 O 2.508742 2.929440 1.217029 0.000000 10 C 3.861894 4.326123 3.505201 3.776549 0.000000 11 H 3.408500 3.975901 2.670868 2.782062 1.128054 12 H 4.935652 5.349798 4.437052 4.493735 1.124985 13 C 4.119176 4.787071 3.968265 4.585428 1.521771 14 H 3.828420 4.692964 3.500607 4.212777 2.167659 15 H 5.235466 5.904096 4.982677 5.498962 2.168995 16 C 4.104741 4.636388 4.474453 5.307817 2.546406 17 H 4.770824 5.383845 5.187500 6.118581 3.527051 18 C 3.892594 4.112595 4.580154 5.377236 2.896860 19 H 4.426789 4.522235 5.354323 6.227397 3.995465 20 C 3.633054 3.594008 4.205405 4.741212 2.487598 21 H 4.034282 3.695274 4.803185 5.276127 3.495225 22 C 3.612200 3.703942 3.689717 3.956015 1.481969 23 H 3.998578 3.889649 3.936380 3.889013 2.190885 11 12 13 14 15 11 H 0.000000 12 H 1.803910 0.000000 13 C 2.167663 2.168992 0.000000 14 H 2.251487 2.888213 1.128053 0.000000 15 H 2.888315 2.259828 1.124986 1.803911 0.000000 16 C 3.292796 3.296738 1.481969 2.121019 2.121453 17 H 4.196747 4.194691 2.190885 2.511835 2.499910 18 C 3.677602 3.689420 2.487599 3.203906 3.215401 19 H 4.750973 4.760759 3.495226 4.126575 4.135153 20 C 3.203842 3.215465 2.896861 3.677709 3.689314 21 H 4.126520 4.135209 3.995465 4.751101 4.760632 22 C 2.121013 2.121460 2.546406 3.292887 3.296646 23 H 2.511887 2.499862 3.527051 4.196851 4.194585 16 17 18 19 20 16 C 0.000000 17 H 1.101585 0.000000 18 C 1.342402 2.134635 0.000000 19 H 2.138055 2.497178 1.100017 0.000000 20 C 2.425358 3.439016 1.448084 2.185345 0.000000 21 H 3.392571 4.312567 2.185345 2.462354 1.100017 22 C 2.817737 3.919190 2.425359 3.392572 1.342402 23 H 3.919189 5.020539 3.439016 4.312568 2.134634 21 22 23 21 H 0.000000 22 C 2.138055 0.000000 23 H 2.497178 1.101585 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): 1.1011232 0.6662736 0.5634182 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 448.3873619622 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000042 0.000000 -0.000064 Rot= 1.000000 0.000000 -0.000003 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) = -0.933187247493E-01 A.U. after 11 cycles NFock= 10 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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.05D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000263738 -0.000000035 0.000106318 2 6 -0.000275308 -0.000006928 -0.000149903 3 8 -0.000003752 -0.000026809 0.000006784 4 6 -0.001051272 0.000012527 -0.000536424 5 1 -0.000137203 -0.000013905 -0.000047110 6 6 -0.001051266 -0.000012317 -0.000536418 7 1 -0.000137197 0.000013933 -0.000047111 8 6 -0.000275289 0.000006971 -0.000149896 9 8 -0.000003703 0.000026797 0.000006811 10 6 0.000162193 -0.000003592 0.000051021 11 1 0.000018921 0.000001426 -0.000016446 12 1 -0.000007427 0.000001114 0.000008294 13 6 0.000162258 0.000003554 0.000051073 14 1 0.000018918 -0.000001425 -0.000016426 15 1 -0.000007403 -0.000001115 0.000008304 16 6 0.000420655 -0.000007093 0.000214050 17 1 0.000034814 -0.000000489 0.000018110 18 6 0.000639575 0.000004270 0.000355578 19 1 0.000066824 -0.000001359 0.000042782 20 6 0.000639602 -0.000004380 0.000355613 21 1 0.000066829 0.000001350 0.000042791 22 6 0.000420675 0.000007021 0.000214088 23 1 0.000034818 0.000000483 0.000018117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051272 RMS 0.000260975 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 = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.012363077 at pt 95 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.93843 # 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 8 0 -2.026511 0.000185 0.350209 2 6 0 -1.614303 1.136890 -0.374997 3 8 0 -1.880456 2.222183 0.107120 4 6 0 -0.914622 0.674468 -1.614969 5 1 0 -0.498396 1.380019 -2.334645 6 6 0 -0.914784 -0.674490 -1.614927 7 1 0 -0.498727 -1.380185 -2.334558 8 6 0 -1.614577 -1.136665 -0.374927 9 8 0 -1.880996 -2.221865 0.107255 10 6 0 1.272103 -0.760818 1.592037 11 1 0 0.204606 -1.125430 1.586430 12 1 0 1.728495 -1.129848 2.551784 13 6 0 1.272361 0.760950 1.591915 14 1 0 0.204985 1.125917 1.586395 15 1 0 1.729010 1.129983 2.551539 16 6 0 1.982191 1.408714 0.463761 17 1 0 1.987201 2.510109 0.483146 18 6 0 2.584138 0.723710 -0.521347 19 1 0 3.106013 1.230686 -1.346364 20 6 0 2.583986 -0.724362 -0.521174 21 1 0 3.105783 -1.231645 -1.346049 22 6 0 1.981859 -1.409002 0.464078 23 1 0 1.986632 -2.510393 0.483724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409943 0.000000 3 O 2.240023 1.217020 0.000000 4 C 2.356456 1.496970 2.508755 0.000000 5 H 3.383419 2.268167 2.929428 1.090403 0.000000 6 C 2.356456 2.303877 3.505522 1.348958 2.216388 7 H 3.383419 3.379357 4.565964 2.216388 2.760204 8 C 1.409943 2.273555 3.403663 2.303877 3.379357 9 O 2.240023 3.403663 4.444048 3.505522 4.565964 10 C 3.605845 3.975155 4.587145 4.138442 4.810060 11 H 2.788034 3.503386 4.212167 3.839435 4.705987 12 H 4.497107 4.987829 5.498820 5.253899 5.927534 13 C 3.605989 3.513246 3.778898 3.882587 4.351632 14 H 2.788370 2.675255 2.781927 3.421412 3.991725 15 H 4.497359 4.443242 4.494033 4.955409 5.375746 16 C 4.250475 3.702994 3.963454 3.640297 3.739680 17 H 4.735744 3.948793 3.896545 4.023958 3.923676 18 C 4.747756 4.221260 4.751104 3.666027 3.636042 19 H 5.543943 4.820138 5.287774 4.067804 3.740423 20 C 4.747732 4.594698 5.385919 3.923438 4.149478 21 H 5.543929 5.369554 6.237244 4.457493 4.559410 22 C 4.250389 4.485308 5.313229 4.129514 4.665099 23 H 4.735625 5.196807 6.123192 4.792195 5.408685 6 7 8 9 10 6 C 0.000000 7 H 1.090403 0.000000 8 C 1.496970 2.268166 0.000000 9 O 2.508754 2.929428 1.217019 0.000000 10 C 3.882595 4.351736 3.513280 3.779057 0.000000 11 H 3.421267 3.991707 2.675159 2.782061 1.128062 12 H 4.955376 5.375828 4.443176 4.494068 1.124985 13 C 4.138590 4.810240 3.975402 4.587489 1.521767 14 H 3.839767 4.706341 3.503837 4.212697 2.167612 15 H 5.254066 5.927707 4.988133 5.499232 2.168994 16 C 4.129545 4.665137 4.485431 5.313418 2.546389 17 H 4.792190 5.408667 5.196927 6.123382 3.527033 18 C 3.923434 4.149478 4.594741 5.385998 2.896835 19 H 4.457424 4.559312 5.369545 6.237257 3.995436 20 C 3.666084 3.636150 4.221293 4.751158 2.487574 21 H 4.067884 3.740550 4.820156 5.287778 3.495199 22 C 3.640372 3.739853 3.703032 3.963548 1.481954 23 H 4.024064 3.923913 3.948812 3.896605 2.190873 11 12 13 14 15 11 H 0.000000 12 H 1.803930 0.000000 13 C 2.167616 2.168991 0.000000 14 H 2.251348 2.888171 1.128061 0.000000 15 H 2.888275 2.259831 1.124985 1.803932 0.000000 16 C 3.292731 3.296740 1.481954 2.121023 2.121463 17 H 4.196668 4.194696 2.190873 2.511859 2.499932 18 C 3.677529 3.689436 2.487574 3.203860 3.215421 19 H 4.750866 4.760802 3.495199 4.126501 4.135205 20 C 3.203794 3.215486 2.896835 3.677638 3.689328 21 H 4.126445 4.135262 3.995436 4.750996 4.760671 22 C 2.121018 2.121471 2.546389 3.292824 3.296646 23 H 2.511912 2.499883 3.527032 4.196773 4.194588 16 17 18 19 20 16 C 0.000000 17 H 1.101577 0.000000 18 C 1.342389 2.134610 0.000000 19 H 2.138042 2.497152 1.100013 0.000000 20 C 2.425338 3.438983 1.448072 2.185329 0.000000 21 H 3.392546 4.312529 2.185329 2.462331 1.100013 22 C 2.817716 3.919161 2.425338 3.392547 1.342389 23 H 3.919160 5.020502 3.438984 4.312529 2.134610 21 22 23 21 H 0.000000 22 C 2.138042 0.000000 23 H 2.497152 1.101577 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): 1.1001647 0.6623708 0.5608786 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 448.0041566110 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000057 0.000000 -0.000068 Rot= 1.000000 0.000000 -0.000001 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) = -0.934893262198E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.60D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.01D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000262941 -0.000000037 0.000092797 2 6 -0.000252326 -0.000006683 -0.000138780 3 8 0.000010409 -0.000027445 0.000007205 4 6 -0.000990459 0.000012573 -0.000491564 5 1 -0.000130073 -0.000014026 -0.000041354 6 6 -0.000990449 -0.000012373 -0.000491557 7 1 -0.000130067 0.000014053 -0.000041355 8 6 -0.000252309 0.000006727 -0.000138766 9 8 0.000010454 0.000027431 0.000007224 10 6 0.000137202 -0.000003882 0.000036743 11 1 0.000017303 0.000001469 -0.000017012 12 1 -0.000009185 0.000001211 0.000006369 13 6 0.000137264 0.000003848 0.000036794 14 1 0.000017299 -0.000001467 -0.000016994 15 1 -0.000009162 -0.000001211 0.000006381 16 6 0.000388174 -0.000007750 0.000196403 17 1 0.000031986 -0.000000533 0.000016594 18 6 0.000602252 0.000004807 0.000337435 19 1 0.000063138 -0.000001486 0.000041457 20 6 0.000602279 -0.000004911 0.000337471 21 1 0.000063143 0.000001477 0.000041466 22 6 0.000388195 0.000007681 0.000196442 23 1 0.000031990 0.000000527 0.000016601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990459 RMS 0.000244252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.013433185 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 12.20375 # 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 8 0 -2.023210 0.000184 0.352407 2 6 0 -1.619139 1.136887 -0.377354 3 8 0 -1.880339 2.222170 0.107466 4 6 0 -0.932906 0.674464 -1.624839 5 1 0 -0.524682 1.380049 -2.349057 6 6 0 -0.933067 -0.674482 -1.624797 7 1 0 -0.525013 -1.380210 -2.348970 8 6 0 -1.619413 -1.136662 -0.377284 9 8 0 -1.880879 -2.221851 0.107602 10 6 0 1.274517 -0.760816 1.592670 11 1 0 0.207021 -1.125363 1.582471 12 1 0 1.726759 -1.129848 2.554378 13 6 0 1.274775 0.760948 1.592549 14 1 0 0.207402 1.125850 1.582441 15 1 0 1.727279 1.129983 2.554134 16 6 0 1.989421 1.408703 0.467453 17 1 0 1.994308 2.510091 0.486817 18 6 0 2.595565 0.723704 -0.515066 19 1 0 3.120843 1.230675 -1.337917 20 6 0 2.595413 -0.724357 -0.514891 21 1 0 3.120615 -1.231636 -1.337601 22 6 0 1.989089 -1.408993 0.467770 23 1 0 1.993740 -2.510377 0.487397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409936 0.000000 3 O 2.240006 1.217011 0.000000 4 C 2.356463 1.496987 2.508765 0.000000 5 H 3.383419 2.268166 2.929416 1.090408 0.000000 6 C 2.356463 2.303880 3.505517 1.348946 2.216400 7 H 3.383419 3.379373 4.565975 2.216400 2.760260 8 C 1.409936 2.273549 3.403647 2.303880 3.379373 9 O 2.240007 3.403647 4.444021 3.505517 4.565975 10 C 3.604494 3.981898 4.588807 4.157536 4.832973 11 H 2.784573 3.506216 4.211732 3.850409 4.719046 12 H 4.493097 4.992812 5.498596 5.272117 5.950819 13 C 3.604639 3.520879 3.780924 3.902937 4.376939 14 H 2.784913 2.679024 2.781390 3.433758 4.007149 15 H 4.493353 4.448841 4.493769 4.974726 5.401402 16 C 4.254218 3.716085 3.970688 3.668349 3.775482 17 H 4.739003 3.960994 3.903805 4.049345 3.957838 18 C 4.754900 4.237147 4.760952 3.699206 3.678349 19 H 5.552710 4.837242 5.299436 4.101777 3.786103 20 C 4.754876 4.609294 5.394599 3.954455 4.186608 21 H 5.552698 5.384909 6.247123 4.488514 4.596971 22 C 4.254132 4.496115 5.318612 4.154258 4.693860 23 H 4.738885 5.206075 6.127792 4.813523 5.433538 6 7 8 9 10 6 C 0.000000 7 H 1.090408 0.000000 8 C 1.496986 2.268165 0.000000 9 O 2.508765 2.929416 1.217011 0.000000 10 C 3.902944 4.377040 3.520910 3.781081 0.000000 11 H 3.433608 4.007126 2.678924 2.781520 1.128071 12 H 4.974689 5.401480 4.448771 4.493800 1.124985 13 C 4.157684 4.833153 3.982146 4.589151 1.521764 14 H 3.850745 4.719403 3.506670 4.212265 2.167567 15 H 5.272286 5.950993 4.993119 5.499010 2.168992 16 C 4.154288 4.693896 4.496237 5.318800 2.546373 17 H 4.813516 5.433517 5.206194 6.127981 3.527016 18 C 3.954449 4.186606 4.609337 5.394678 2.896811 19 H 4.488442 4.596870 5.384898 6.247134 3.995410 20 C 3.699263 3.678457 4.237179 4.761005 2.487551 21 H 4.101859 3.786231 4.837262 5.299442 3.495174 22 C 3.668425 3.775654 3.716123 3.970782 1.481940 23 H 4.049453 3.958077 3.961015 3.903865 2.190861 11 12 13 14 15 11 H 0.000000 12 H 1.803947 0.000000 13 C 2.167571 2.168989 0.000000 14 H 2.251213 2.888128 1.128070 0.000000 15 H 2.888234 2.259831 1.124986 1.803949 0.000000 16 C 3.292674 3.296739 1.481940 2.121036 2.121471 17 H 4.196590 4.194704 2.190861 2.511881 2.499960 18 C 3.677478 3.689439 2.487552 3.203838 3.215427 19 H 4.750783 4.760830 3.495174 4.126454 4.135241 20 C 3.203771 3.215493 2.896812 3.677590 3.689329 21 H 4.126397 4.135299 3.995410 4.750916 4.760697 22 C 2.121031 2.121479 2.546373 3.292770 3.296643 23 H 2.511935 2.499910 3.527015 4.196698 4.194594 16 17 18 19 20 16 C 0.000000 17 H 1.101568 0.000000 18 C 1.342378 2.134586 0.000000 19 H 2.138030 2.497127 1.100010 0.000000 20 C 2.425319 3.438953 1.448061 2.185314 0.000000 21 H 3.392523 4.312492 2.185314 2.462311 1.100010 22 C 2.817696 3.919133 2.425319 3.392524 1.342378 23 H 3.919133 5.020467 3.438953 4.312493 2.134586 21 22 23 21 H 0.000000 22 C 2.138030 0.000000 23 H 2.497127 1.101568 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): 1.0992842 0.6585615 0.5583761 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 447.6320503192 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000073 0.000000 -0.000073 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) = -0.936489262360E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.58D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000260989 -0.000000033 0.000079730 2 6 -0.000230636 -0.000006425 -0.000128354 3 8 0.000023130 -0.000028105 0.000007298 4 6 -0.000931844 0.000012639 -0.000449075 5 1 -0.000123206 -0.000014163 -0.000035876 6 6 -0.000931841 -0.000012448 -0.000449071 7 1 -0.000123201 0.000014189 -0.000035878 8 6 -0.000230622 0.000006462 -0.000128350 9 8 0.000023175 0.000028092 0.000007318 10 6 0.000114530 -0.000004187 0.000023841 11 1 0.000015902 0.000001521 -0.000017431 12 1 -0.000010729 0.000001308 0.000004528 13 6 0.000114589 0.000004155 0.000023889 14 1 0.000015897 -0.000001519 -0.000017412 15 1 -0.000010707 -0.000001309 0.000004540 16 6 0.000357550 -0.000008431 0.000179856 17 1 0.000029342 -0.000000580 0.000015184 18 6 0.000565886 0.000005336 0.000319896 19 1 0.000059478 -0.000001618 0.000040169 20 6 0.000565916 -0.000005436 0.000319933 21 1 0.000059484 0.000001611 0.000040178 22 6 0.000357571 0.000008367 0.000179895 23 1 0.000029347 0.000000575 0.000015192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931844 RMS 0.000228333 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 = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.014625069 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 12.46908 # 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 8 0 -2.019716 0.000184 0.354586 2 6 0 -1.623875 1.136885 -0.379663 3 8 0 -1.880027 2.222157 0.107846 4 6 0 -0.951275 0.674461 -1.634568 5 1 0 -0.551145 1.380078 -2.363265 6 6 0 -0.951437 -0.674475 -1.634526 7 1 0 -0.551476 -1.380234 -2.363179 8 6 0 -1.624150 -1.136659 -0.379593 9 8 0 -1.880567 -2.221839 0.107982 10 6 0 1.276645 -0.760814 1.593098 11 1 0 0.209175 -1.125297 1.578150 12 1 0 1.724582 -1.129847 2.556820 13 6 0 1.276905 0.760945 1.592978 14 1 0 0.209556 1.125785 1.578124 15 1 0 1.725107 1.129981 2.556577 16 6 0 1.996536 1.408693 0.471077 17 1 0 2.001278 2.510074 0.490410 18 6 0 2.607057 0.723698 -0.508716 19 1 0 3.135878 1.230664 -1.329293 20 6 0 2.606906 -0.724353 -0.508540 21 1 0 3.135652 -1.231628 -1.328975 22 6 0 1.996205 -1.408984 0.471395 23 1 0 2.000712 -2.510361 0.490992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409930 0.000000 3 O 2.239991 1.217002 0.000000 4 C 2.356469 1.497002 2.508775 0.000000 5 H 3.383419 2.268165 2.929405 1.090412 0.000000 6 C 2.356470 2.303884 3.505512 1.348936 2.216412 7 H 3.383419 3.379388 4.565986 2.216412 2.760312 8 C 1.409930 2.273544 3.403633 2.303884 3.379388 9 O 2.239991 3.403633 4.443997 3.505512 4.565986 10 C 3.602642 3.988242 4.590063 4.176299 4.855621 11 H 2.780606 3.508643 4.210940 3.861001 4.731780 12 H 4.488493 4.997317 5.497874 5.289941 5.973768 13 C 3.602788 3.528055 3.782457 3.922923 4.401927 14 H 2.780949 2.682261 2.780307 3.445666 4.022174 15 H 4.488753 4.453901 4.492897 4.993617 5.426667 16 C 4.257669 3.728943 3.977613 3.696272 3.811167 17 H 4.741981 3.972960 3.910727 4.074626 3.991894 18 C 4.761910 4.253019 4.770687 3.732519 3.720811 19 H 5.561446 4.854467 5.311095 4.136107 3.832175 20 C 4.761887 4.623887 5.403187 3.985633 4.223970 21 H 5.561435 5.400384 6.257006 4.519905 4.635002 22 C 4.257583 4.506743 5.323771 4.178931 4.722622 23 H 4.741865 5.215178 6.132183 4.834804 5.458413 6 7 8 9 10 6 C 0.000000 7 H 1.090412 0.000000 8 C 1.497001 2.268165 0.000000 9 O 2.508774 2.929405 1.217002 0.000000 10 C 3.922928 4.402026 3.528085 3.782612 0.000000 11 H 3.445510 4.022145 2.682156 2.780434 1.128080 12 H 4.993578 5.426741 4.453826 4.492923 1.124985 13 C 4.176449 4.855801 3.988491 4.590408 1.521760 14 H 3.861342 4.732142 3.509101 4.211475 2.167525 15 H 5.290112 5.973943 4.997626 5.498290 2.168990 16 C 4.178959 4.722656 4.506864 5.323958 2.546357 17 H 4.834793 5.458389 5.215294 6.132371 3.526999 18 C 3.985626 4.223966 4.623928 5.403265 2.896790 19 H 4.519830 4.634899 5.400372 6.257016 3.995385 20 C 3.732578 3.720919 4.253053 4.770741 2.487530 21 H 4.136191 3.832306 4.854488 5.311103 3.495152 22 C 3.696349 3.811340 3.728982 3.977708 1.481927 23 H 4.074737 3.992135 3.972983 3.910788 2.190850 11 12 13 14 15 11 H 0.000000 12 H 1.803961 0.000000 13 C 2.167529 2.168986 0.000000 14 H 2.251083 2.888083 1.128079 0.000000 15 H 2.888192 2.259828 1.124986 1.803963 0.000000 16 C 3.292625 3.296736 1.481927 2.121058 2.121477 17 H 4.196515 4.194715 2.190850 2.511900 2.499994 18 C 3.677449 3.689431 2.487531 3.203839 3.215419 19 H 4.750723 4.760845 3.495152 4.126431 4.135263 20 C 3.203771 3.215487 2.896791 3.677563 3.689318 21 H 4.126373 4.135322 3.995385 4.750859 4.760709 22 C 2.121052 2.121484 2.546357 3.292722 3.296638 23 H 2.511955 2.499943 3.526998 4.196624 4.194602 16 17 18 19 20 16 C 0.000000 17 H 1.101560 0.000000 18 C 1.342367 2.134563 0.000000 19 H 2.138020 2.497103 1.100006 0.000000 20 C 2.425302 3.438925 1.448051 2.185300 0.000000 21 H 3.392502 4.312458 2.185300 2.462292 1.100006 22 C 2.817677 3.919107 2.425302 3.392503 1.342367 23 H 3.919107 5.020434 3.438925 4.312459 2.134563 21 22 23 21 H 0.000000 22 C 2.138020 0.000000 23 H 2.497103 1.101560 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): 1.0984831 0.6548462 0.5559119 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 447.2712126063 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000089 0.000000 -0.000077 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) = -0.937980717992E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000258105 -0.000000033 0.000067209 2 6 -0.000210278 -0.000006151 -0.000118641 3 8 0.000034484 -0.000028791 0.000007091 4 6 -0.000875715 0.000012725 -0.000409059 5 1 -0.000116629 -0.000014314 -0.000030687 6 6 -0.000875706 -0.000012543 -0.000409052 7 1 -0.000116623 0.000014339 -0.000030687 8 6 -0.000210261 0.000006187 -0.000118635 9 8 0.000034522 0.000028777 0.000007103 10 6 0.000094088 -0.000004502 0.000012262 11 1 0.000014710 0.000001578 -0.000017712 12 1 -0.000012072 0.000001410 0.000002773 13 6 0.000094143 0.000004471 0.000012308 14 1 0.000014703 -0.000001577 -0.000017694 15 1 -0.000012050 -0.000001410 0.000002785 16 6 0.000328815 -0.000009143 0.000164394 17 1 0.000026869 -0.000000630 0.000013873 18 6 0.000530711 0.000005892 0.000303077 19 1 0.000055865 -0.000001758 0.000038927 20 6 0.000530739 -0.000005986 0.000303113 21 1 0.000055869 0.000001752 0.000038936 22 6 0.000328839 0.000009083 0.000164436 23 1 0.000026873 0.000000626 0.000013880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875715 RMS 0.000213267 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 = 0.000000026 at pt 61 Maximum DWI gradient std dev = 0.015948730 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 12.73440 # OF POINTS ALONG THE PATH = 71 # 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 8 0 -2.016026 0.000183 0.356744 2 6 0 -1.628509 1.136884 -0.381922 3 8 0 -1.879516 2.222146 0.108257 4 6 0 -0.969727 0.674459 -1.644152 5 1 0 -0.577785 1.380105 -2.377264 6 6 0 -0.969888 -0.674469 -1.644109 7 1 0 -0.578115 -1.380255 -2.377177 8 6 0 -1.628782 -1.136657 -0.381852 9 8 0 -1.880055 -2.221828 0.108393 10 6 0 1.278489 -0.760813 1.593320 11 1 0 0.211066 -1.125235 1.573463 12 1 0 1.721960 -1.129844 2.559106 13 6 0 1.278749 0.760943 1.593201 14 1 0 0.211449 1.125723 1.573442 15 1 0 1.722490 1.129978 2.558864 16 6 0 2.003531 1.408684 0.474633 17 1 0 2.008110 2.510058 0.493925 18 6 0 2.618607 0.723692 -0.502296 19 1 0 3.151106 1.230654 -1.320490 20 6 0 2.618456 -0.724349 -0.502120 21 1 0 3.150881 -1.231621 -1.320170 22 6 0 2.003201 -1.408976 0.474952 23 1 0 2.007545 -2.510346 0.494509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409924 0.000000 3 O 2.239978 1.216994 0.000000 4 C 2.356474 1.497015 2.508783 0.000000 5 H 3.383419 2.268164 2.929395 1.090417 0.000000 6 C 2.356474 2.303887 3.505508 1.348927 2.216424 7 H 3.383419 3.379402 4.565997 2.216424 2.760361 8 C 1.409924 2.273541 3.403621 2.303887 3.379402 9 O 2.239978 3.403620 4.443974 3.505508 4.565996 10 C 3.600287 3.994179 4.590910 4.194723 4.877994 11 H 2.776133 3.510662 4.209789 3.871203 4.744182 12 H 4.483292 5.001334 5.496648 5.307359 5.996368 13 C 3.600435 3.534769 3.783492 3.942535 4.426588 14 H 2.776480 2.684961 2.778677 3.457127 4.036791 15 H 4.483556 4.458415 4.491409 5.012072 5.451531 16 C 4.260823 3.741561 3.984221 3.724057 3.846730 17 H 4.744677 3.984684 3.917304 4.099793 4.025838 18 C 4.768778 4.268865 4.780298 3.765952 3.763416 19 H 5.570137 4.871798 5.322737 4.170776 3.878625 20 C 4.768755 4.638464 5.411668 4.016958 4.261555 21 H 5.570127 5.415966 6.266882 4.551649 4.673490 22 C 4.260738 4.517184 5.328697 4.203522 4.751379 23 H 4.744562 5.224108 6.136361 4.856027 5.483304 6 7 8 9 10 6 C 0.000000 7 H 1.090417 0.000000 8 C 1.497015 2.268163 0.000000 9 O 2.508782 2.929395 1.216994 0.000000 10 C 3.942537 4.426684 3.534797 3.783645 0.000000 11 H 3.456966 4.036756 2.684852 2.778801 1.128091 12 H 5.012029 5.451600 4.458336 4.491429 1.124986 13 C 4.194873 4.878174 3.994429 4.591256 1.521756 14 H 3.871548 4.744547 3.511123 4.210327 2.167484 15 H 5.307533 5.996545 5.001647 5.497066 2.168986 16 C 4.203548 4.751410 4.517303 5.328883 2.546343 17 H 4.856014 5.483277 5.224222 6.136547 3.526983 18 C 4.016950 4.261549 4.638504 5.411745 2.896771 19 H 4.551572 4.673384 5.415952 6.266891 3.995363 20 C 3.766011 3.763525 4.268899 4.780353 2.487512 21 H 4.170862 3.878759 4.871821 5.322746 3.495131 22 C 3.724135 3.846902 3.741600 3.984316 1.481915 23 H 4.099907 4.026080 3.984709 3.917367 2.190839 11 12 13 14 15 11 H 0.000000 12 H 1.803972 0.000000 13 C 2.167488 2.168983 0.000000 14 H 2.250957 2.888038 1.128089 0.000000 15 H 2.888148 2.259822 1.124987 1.803973 0.000000 16 C 3.292583 3.296731 1.481915 2.121087 2.121480 17 H 4.196441 4.194728 2.190839 2.511918 2.500034 18 C 3.677439 3.689411 2.487512 3.203862 3.215400 19 H 4.750685 4.760848 3.495131 4.126432 4.135270 20 C 3.203792 3.215469 2.896771 3.677555 3.689296 21 H 4.126372 4.135331 3.995363 4.750824 4.760709 22 C 2.121081 2.121488 2.546343 3.292682 3.296630 23 H 2.511974 2.499982 3.526982 4.196553 4.194613 16 17 18 19 20 16 C 0.000000 17 H 1.101553 0.000000 18 C 1.342357 2.134541 0.000000 19 H 2.138010 2.497081 1.100003 0.000000 20 C 2.425285 3.438898 1.448041 2.185287 0.000000 21 H 3.392483 4.312427 2.185287 2.462275 1.100003 22 C 2.817659 3.919082 2.425286 3.392483 1.342357 23 H 3.919082 5.020404 3.438898 4.312427 2.134541 21 22 23 21 H 0.000000 22 C 2.138010 0.000000 23 H 2.497081 1.101552 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): 1.0977626 0.6512258 0.5534872 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 446.9218054364 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000105 0.000000 -0.000082 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) = -0.939373357613E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.54D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.88D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000254468 -0.000000031 0.000055271 2 6 -0.000191269 -0.000005877 -0.000109645 3 8 0.000044518 -0.000029489 0.000006595 4 6 -0.000822268 0.000012832 -0.000371549 5 1 -0.000110356 -0.000014479 -0.000025785 6 6 -0.000822272 -0.000012659 -0.000371548 7 1 -0.000110352 0.000014503 -0.000025788 8 6 -0.000191260 0.000005910 -0.000109643 9 8 0.000044559 0.000029475 0.000006606 10 6 0.000075806 -0.000004828 0.000001961 11 1 0.000013716 0.000001639 -0.000017862 12 1 -0.000013220 0.000001514 0.000001104 13 6 0.000075854 0.000004798 0.000002004 14 1 0.000013708 -0.000001639 -0.000017846 15 1 -0.000013199 -0.000001513 0.000001117 16 6 0.000301971 -0.000009882 0.000150018 17 1 0.000024571 -0.000000683 0.000012661 18 6 0.000496880 0.000006446 0.000287032 19 1 0.000052328 -0.000001903 0.000037745 20 6 0.000496909 -0.000006534 0.000287069 21 1 0.000052333 0.000001897 0.000037755 22 6 0.000301998 0.000009824 0.000150061 23 1 0.000024576 0.000000679 0.000012669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822272 RMS 0.000199083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.017419005 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 12.99972 # OF POINTS ALONG THE PATH = 72 # 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 8 0 -2.012142 0.000183 0.358877 2 6 0 -1.633034 1.136884 -0.384131 3 8 0 -1.878802 2.222136 0.108698 4 6 0 -0.988255 0.674457 -1.653584 5 1 0 -0.604598 1.380131 -2.391047 6 6 0 -0.988416 -0.674463 -1.653542 7 1 0 -0.604928 -1.380276 -2.390960 8 6 0 -1.633308 -1.136656 -0.384061 9 8 0 -1.879340 -2.221818 0.108835 10 6 0 1.280046 -0.760811 1.593335 11 1 0 0.212698 -1.125174 1.568413 12 1 0 1.718896 -1.129840 2.561232 13 6 0 1.280308 0.760942 1.593217 14 1 0 0.213081 1.125662 1.568397 15 1 0 1.719430 1.129974 2.560990 16 6 0 2.010404 1.408674 0.478121 17 1 0 2.014800 2.510043 0.497362 18 6 0 2.630204 0.723686 -0.495808 19 1 0 3.166513 1.230644 -1.311507 20 6 0 2.630054 -0.724346 -0.495631 21 1 0 3.166290 -1.231614 -1.311185 22 6 0 2.010074 -1.408968 0.478441 23 1 0 2.014237 -2.510332 0.497948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409919 0.000000 3 O 2.239965 1.216986 0.000000 4 C 2.356478 1.497027 2.508790 0.000000 5 H 3.383418 2.268162 2.929384 1.090422 0.000000 6 C 2.356478 2.303891 3.505505 1.348920 2.216436 7 H 3.383418 3.379416 4.566007 2.216436 2.760407 8 C 1.409920 2.273539 3.403610 2.303890 3.379416 9 O 2.239965 3.403610 4.443954 3.505504 4.566007 10 C 3.597429 3.999707 4.591344 4.212798 4.900083 11 H 2.771158 3.512273 4.208280 3.881008 4.756243 12 H 4.477495 5.004861 5.494915 5.324362 6.018608 13 C 3.597579 3.541017 3.784027 3.961764 4.450913 14 H 2.771508 2.687124 2.776499 3.468134 4.050993 15 H 4.477763 4.462377 4.489301 5.030079 5.475980 16 C 4.263677 3.753930 3.990503 3.751693 3.882161 17 H 4.747087 3.996159 3.923529 4.124837 4.059661 18 C 4.775491 4.284670 4.789771 3.799488 3.806152 19 H 5.578771 4.889220 5.334345 4.205765 3.925434 20 C 4.775469 4.653012 5.420032 4.048415 4.299348 21 H 5.578762 5.431641 6.276736 4.583731 4.712422 22 C 4.263592 4.527431 5.333384 4.228022 4.780120 23 H 4.746973 5.232861 6.140319 4.877185 5.508203 6 7 8 9 10 6 C 0.000000 7 H 1.090422 0.000000 8 C 1.497027 2.268162 0.000000 9 O 2.508789 2.929384 1.216986 0.000000 10 C 3.961765 4.451008 3.541043 3.784178 0.000000 11 H 3.467969 4.050953 2.687010 2.776620 1.128101 12 H 5.030032 5.476046 4.462294 4.489317 1.124987 13 C 4.212949 4.900265 3.999958 4.591690 1.521753 14 H 3.881357 4.756613 3.512738 4.208821 2.167445 15 H 5.324538 6.018788 5.005176 5.495336 2.168982 16 C 4.228046 4.780150 4.527549 5.333569 2.546329 17 H 4.877168 5.508172 5.232973 6.140503 3.526968 18 C 4.048404 4.299341 4.653052 5.420108 2.896753 19 H 4.583651 4.712313 5.431625 6.276743 3.995342 20 C 3.799549 3.806261 4.284705 4.789826 2.487495 21 H 4.205854 3.925570 4.889245 5.334355 3.495112 22 C 3.751772 3.882335 3.753970 3.990598 1.481903 23 H 4.124954 4.059907 3.996187 3.923594 2.190829 11 12 13 14 15 11 H 0.000000 12 H 1.803980 0.000000 13 C 2.167450 2.168978 0.000000 14 H 2.250836 2.887991 1.128100 0.000000 15 H 2.888103 2.259814 1.124988 1.803981 0.000000 16 C 3.292547 3.296723 1.481903 2.121123 2.121481 17 H 4.196370 4.194742 2.190829 2.511934 2.500079 18 C 3.677448 3.689382 2.487495 3.203905 3.215368 19 H 4.750667 4.760839 3.495112 4.126454 4.135265 20 C 3.203834 3.215439 2.896753 3.677567 3.689264 21 H 4.126393 4.135326 3.995342 4.750809 4.760698 22 C 2.121117 2.121489 2.546329 3.292649 3.296621 23 H 2.511991 2.500025 3.526967 4.196484 4.194625 16 17 18 19 20 16 C 0.000000 17 H 1.101545 0.000000 18 C 1.342349 2.134521 0.000000 19 H 2.138002 2.497060 1.099999 0.000000 20 C 2.425270 3.438872 1.448032 2.185275 0.000000 21 H 3.392465 4.312397 2.185275 2.462259 1.100000 22 C 2.817643 3.919059 2.425271 3.392465 1.342349 23 H 3.919059 5.020375 3.438872 4.312398 2.134521 21 22 23 21 H 0.000000 22 C 2.138002 0.000000 23 H 2.497060 1.101545 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): 1.0971237 0.6477006 0.5511031 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 446.5839576492 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000122 0.000000 -0.000087 Rot= 1.000000 0.000000 0.000005 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) = -0.940673050728E-01 A.U. after 11 cycles NFock= 10 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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.85D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000250211 -0.000000030 0.000043932 2 6 -0.000173636 -0.000005581 -0.000101383 3 8 0.000053290 -0.000030210 0.000005830 4 6 -0.000771662 0.000012953 -0.000336566 5 1 -0.000104400 -0.000014655 -0.000021176 6 6 -0.000771651 -0.000012787 -0.000336560 7 1 -0.000104394 0.000014679 -0.000021176 8 6 -0.000173621 0.000005612 -0.000101379 9 8 0.000053320 0.000030197 0.000005836 10 6 0.000059623 -0.000005158 -0.000007093 11 1 0.000012908 0.000001705 -0.000017886 12 1 -0.000014178 0.000001618 -0.000000475 13 6 0.000059665 0.000005128 -0.000007056 14 1 0.000012899 -0.000001705 -0.000017871 15 1 -0.000014159 -0.000001616 -0.000000461 16 6 0.000277028 -0.000010640 0.000136715 17 1 0.000022442 -0.000000739 0.000011543 18 6 0.000464510 0.000007017 0.000271814 19 1 0.000048879 -0.000002054 0.000036621 20 6 0.000464541 -0.000007101 0.000271851 21 1 0.000048883 0.000002048 0.000036631 22 6 0.000277056 0.000010585 0.000136758 23 1 0.000022447 0.000000734 0.000011551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771662 RMS 0.000185797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.019035756 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 13.26505 # OF POINTS ALONG THE PATH = 73 # 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 8 0 -2.008061 0.000182 0.360982 2 6 0 -1.637449 1.136884 -0.386291 3 8 0 -1.877881 2.222127 0.109167 4 6 0 -1.006856 0.674455 -1.662862 5 1 0 -0.631583 1.380156 -2.404608 6 6 0 -1.007017 -0.674458 -1.662819 7 1 0 -0.631912 -1.380295 -2.404521 8 6 0 -1.637723 -1.136655 -0.386221 9 8 0 -1.878418 -2.221809 0.109303 10 6 0 1.281321 -0.760810 1.593142 11 1 0 0.214076 -1.125116 1.563005 12 1 0 1.715395 -1.129835 2.563194 13 6 0 1.281584 0.760940 1.593025 14 1 0 0.214460 1.125604 1.562993 15 1 0 1.715934 1.129968 2.562953 16 6 0 2.017149 1.408666 0.481541 17 1 0 2.021345 2.510028 0.500722 18 6 0 2.641837 0.723681 -0.489252 19 1 0 3.182085 1.230636 -1.302345 20 6 0 2.641688 -0.724343 -0.489074 21 1 0 3.181864 -1.231608 -1.302022 22 6 0 2.016820 -1.408961 0.481862 23 1 0 2.020784 -2.510320 0.501309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409915 0.000000 3 O 2.239954 1.216979 0.000000 4 C 2.356481 1.497037 2.508796 0.000000 5 H 3.383417 2.268161 2.929375 1.090427 0.000000 6 C 2.356481 2.303894 3.505501 1.348913 2.216448 7 H 3.383417 3.379430 4.566016 2.216448 2.760452 8 C 1.409916 2.273539 3.403601 2.303894 3.379430 9 O 2.239954 3.403601 4.443936 3.505501 4.566016 10 C 3.594074 4.004825 4.591367 4.230520 4.921885 11 H 2.765691 3.513480 4.206419 3.890417 4.767964 12 H 4.471107 5.007897 5.492679 5.340941 6.040482 13 C 3.594224 3.546799 3.784061 3.980608 4.474898 14 H 2.766045 2.688755 2.773781 3.478690 4.064781 15 H 4.471379 4.465788 4.486578 5.047631 5.500008 16 C 4.266225 3.766044 3.996453 3.779171 3.917455 17 H 4.749207 4.007380 3.929397 4.149750 4.093358 18 C 4.782039 4.300422 4.799093 3.833111 3.849004 19 H 5.587333 4.906715 5.345902 4.241053 3.972581 20 C 4.782018 4.667520 5.428266 4.079986 4.337337 21 H 5.587326 5.447393 6.286553 4.616130 4.751777 22 C 4.266142 4.537477 5.337826 4.252420 4.808838 23 H 4.749095 5.241431 6.144055 4.898268 5.533102 6 7 8 9 10 6 C 0.000000 7 H 1.090427 0.000000 8 C 1.497037 2.268161 0.000000 9 O 2.508795 2.929375 1.216979 0.000000 10 C 3.980607 4.474990 3.546823 3.784211 0.000000 11 H 3.478520 4.064735 2.688637 2.773899 1.128113 12 H 5.047581 5.500070 4.465701 4.486589 1.124988 13 C 4.230672 4.922066 4.005076 4.591714 1.521750 14 H 3.890770 4.768338 3.513948 4.206962 2.167409 15 H 5.341120 6.040662 5.008215 5.493102 2.168977 16 C 4.252442 4.808865 4.537594 5.338010 2.546316 17 H 4.898248 5.533067 5.241540 6.144237 3.526954 18 C 4.079974 4.337327 4.667558 5.428341 2.896736 19 H 4.616047 4.751666 5.447375 6.286558 3.995323 20 C 3.833172 3.849113 4.300457 4.799148 2.487479 21 H 4.241145 3.972720 4.906742 5.345913 3.495095 22 C 3.779251 3.917628 3.766085 3.996549 1.481891 23 H 4.149870 4.093606 4.007410 3.929464 2.190819 11 12 13 14 15 11 H 0.000000 12 H 1.803984 0.000000 13 C 2.167413 2.168973 0.000000 14 H 2.250720 2.887942 1.128112 0.000000 15 H 2.888057 2.259803 1.124989 1.803985 0.000000 16 C 3.292519 3.296713 1.481891 2.121167 2.121480 17 H 4.196301 4.194759 2.190819 2.511949 2.500128 18 C 3.677476 3.689341 2.487479 3.203968 3.215325 19 H 4.750670 4.760818 3.495095 4.126499 4.135246 20 C 3.203895 3.215397 2.896737 3.677597 3.689222 21 H 4.126437 4.135309 3.995323 4.750815 4.760674 22 C 2.121161 2.121488 2.546316 3.292623 3.296609 23 H 2.512007 2.500074 3.526953 4.196417 4.194640 16 17 18 19 20 16 C 0.000000 17 H 1.101538 0.000000 18 C 1.342341 2.134501 0.000000 19 H 2.137995 2.497041 1.099996 0.000000 20 C 2.425257 3.438848 1.448024 2.185264 0.000000 21 H 3.392448 4.312369 2.185264 2.462244 1.099996 22 C 2.817627 3.919037 2.425257 3.392449 1.342341 23 H 3.919037 5.020348 3.438848 4.312370 2.134501 21 22 23 21 H 0.000000 22 C 2.137995 0.000000 23 H 2.497041 1.101537 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): 1.0965673 0.6442707 0.5487601 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 446.2577332163 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000139 0.000000 -0.000091 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) = -0.941885692026E-01 A.U. after 11 cycles NFock= 10 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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.81D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000245417 -0.000000028 0.000033167 2 6 -0.000157359 -0.000005277 -0.000093851 3 8 0.000060825 -0.000030946 0.000004796 4 6 -0.000723942 0.000013090 -0.000304060 5 1 -0.000098763 -0.000014839 -0.000016852 6 6 -0.000723951 -0.000012932 -0.000304064 7 1 -0.000098760 0.000014861 -0.000016855 8 6 -0.000157356 0.000005307 -0.000093853 9 8 0.000060861 0.000030933 0.000004803 10 6 0.000045496 -0.000005489 -0.000014923 11 1 0.000012276 0.000001771 -0.000017787 12 1 -0.000014948 0.000001723 -0.000001955 13 6 0.000045529 0.000005458 -0.000014889 14 1 0.000012266 -0.000001772 -0.000017774 15 1 -0.000014932 -0.000001720 -0.000001942 16 6 0.000253959 -0.000011408 0.000124473 17 1 0.000020480 -0.000000796 0.000010521 18 6 0.000433667 0.000007582 0.000257420 19 1 0.000045530 -0.000002206 0.000035555 20 6 0.000433693 -0.000007661 0.000257454 21 1 0.000045534 0.000002202 0.000035565 22 6 0.000253994 0.000011356 0.000124522 23 1 0.000020486 0.000000791 0.000010529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723951 RMS 0.000173403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 63 Maximum DWI gradient std dev = 0.020810133 at pt 143 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 13.53037 # OF POINTS ALONG THE PATH = 74 # 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 8 0 -2.003786 0.000182 0.363056 2 6 0 -1.641752 1.136885 -0.388402 3 8 0 -1.876751 2.222118 0.109658 4 6 0 -1.025525 0.674455 -1.671980 5 1 0 -0.658736 1.380181 -2.417942 6 6 0 -1.025686 -0.674453 -1.671937 7 1 0 -0.659065 -1.380313 -2.417855 8 6 0 -1.642025 -1.136655 -0.388332 9 8 0 -1.877289 -2.221801 0.109795 10 6 0 1.282321 -0.760809 1.592747 11 1 0 0.215209 -1.125060 1.557250 12 1 0 1.711470 -1.129828 2.564991 13 6 0 1.282584 0.760938 1.592631 14 1 0 0.215593 1.125548 1.557242 15 1 0 1.712013 1.129961 2.564751 16 6 0 2.023764 1.408658 0.484895 17 1 0 2.027745 2.510015 0.504005 18 6 0 2.653495 0.723676 -0.482627 19 1 0 3.197802 1.230627 -1.293008 20 6 0 2.653347 -0.724340 -0.482448 21 1 0 3.197583 -1.231602 -1.292682 22 6 0 2.023437 -1.408954 0.485217 23 1 0 2.027186 -2.510308 0.504595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409912 0.000000 3 O 2.239944 1.216972 0.000000 4 C 2.356482 1.497047 2.508801 0.000000 5 H 3.383416 2.268159 2.929365 1.090432 0.000000 6 C 2.356482 2.303898 3.505498 1.348908 2.216460 7 H 3.383416 3.379443 4.566026 2.216460 2.760494 8 C 1.409912 2.273540 3.403593 2.303898 3.379443 9 O 2.239944 3.403593 4.443919 3.505498 4.566026 10 C 3.590230 4.009538 4.590985 4.247891 4.943395 11 H 2.759748 3.514294 4.204215 3.899436 4.779347 12 H 4.464143 5.010451 5.489948 5.357098 6.061983 13 C 3.590381 3.552122 3.783604 3.999066 4.498542 14 H 2.760104 2.689868 2.770536 3.488801 4.078158 15 H 4.464418 4.468658 4.483249 5.064730 5.523611 16 C 4.268468 3.777899 4.002067 3.806485 3.952604 17 H 4.751039 4.018344 3.934906 4.174524 4.126921 18 C 4.788412 4.316106 4.808249 3.866804 3.891955 19 H 5.595807 4.924264 5.357389 4.276615 4.020040 20 C 4.788392 4.681974 5.436359 4.111655 4.375504 21 H 5.595802 5.463206 6.296317 4.648823 4.791535 22 C 4.268385 4.547320 5.342022 4.276711 4.837525 23 H 4.750929 5.249816 6.147565 4.919272 5.557994 6 7 8 9 10 6 C 0.000000 7 H 1.090432 0.000000 8 C 1.497047 2.268158 0.000000 9 O 2.508801 2.929365 1.216972 0.000000 10 C 3.999065 4.498632 3.552145 3.783752 0.000000 11 H 3.488627 4.078108 2.689748 2.770652 1.128125 12 H 5.064677 5.523670 4.468567 4.483256 1.124990 13 C 4.248042 4.943577 4.009790 4.591332 1.521746 14 H 3.899792 4.779724 3.514764 4.204759 2.167374 15 H 5.357279 6.062165 5.010771 5.490374 2.168971 16 C 4.276730 4.837550 4.547434 5.342204 2.546303 17 H 4.919248 5.557955 5.249922 6.147745 3.526940 18 C 4.111642 4.375492 4.682010 5.436433 2.896721 19 H 4.648738 4.791421 5.463185 6.296321 3.995305 20 C 3.866866 3.892065 4.316142 4.808305 2.487464 21 H 4.276710 4.020182 4.924294 5.357402 3.495078 22 C 3.806567 3.952779 3.777942 4.002164 1.481880 23 H 4.174648 4.127172 4.018377 3.934975 2.190809 11 12 13 14 15 11 H 0.000000 12 H 1.803985 0.000000 13 C 2.167379 2.168968 0.000000 14 H 2.250608 2.887893 1.128124 0.000000 15 H 2.888010 2.259789 1.124991 1.803987 0.000000 16 C 3.292498 3.296701 1.481880 2.121217 2.121476 17 H 4.196235 4.194777 2.190809 2.511962 2.500182 18 C 3.677521 3.689291 2.487465 3.204049 3.215271 19 H 4.750693 4.760786 3.495079 4.126564 4.135215 20 C 3.203976 3.215344 2.896721 3.677644 3.689169 21 H 4.126501 4.135278 3.995305 4.750840 4.760639 22 C 2.121211 2.121484 2.546303 3.292603 3.296595 23 H 2.512021 2.500126 3.526939 4.196353 4.194655 16 17 18 19 20 16 C 0.000000 17 H 1.101530 0.000000 18 C 1.342333 2.134482 0.000000 19 H 2.137989 2.497022 1.099993 0.000000 20 C 2.425244 3.438826 1.448017 2.185254 0.000000 21 H 3.392433 4.312343 2.185254 2.462230 1.099993 22 C 2.817612 3.919017 2.425244 3.392434 1.342333 23 H 3.919017 5.020323 3.438826 4.312344 2.134482 21 22 23 21 H 0.000000 22 C 2.137989 0.000000 23 H 2.497022 1.101530 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): 1.0960937 0.6409350 0.5464586 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 445.9430972329 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000155 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000008 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) = -0.943017092852E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000240147 -0.000000028 0.000022948 2 6 -0.000142463 -0.000004971 -0.000087039 3 8 0.000067186 -0.000031681 0.000003481 4 6 -0.000679163 0.000013236 -0.000273992 5 1 -0.000093445 -0.000015027 -0.000012813 6 6 -0.000679149 -0.000013085 -0.000273983 7 1 -0.000093439 0.000015050 -0.000012812 8 6 -0.000142447 0.000005000 -0.000087034 9 8 0.000067209 0.000031669 0.000003479 10 6 0.000033373 -0.000005812 -0.000021537 11 1 0.000011803 0.000001837 -0.000017566 12 1 -0.000015529 0.000001825 -0.000003329 13 6 0.000033395 0.000005781 -0.000021510 14 1 0.000011792 -0.000001839 -0.000017556 15 1 -0.000015516 -0.000001822 -0.000003317 16 6 0.000232747 -0.000012176 0.000113279 17 1 0.000018681 -0.000000852 0.000009587 18 6 0.000404368 0.000008146 0.000243836 19 1 0.000042291 -0.000002357 0.000034538 20 6 0.000404396 -0.000008220 0.000243869 21 1 0.000042293 0.000002354 0.000034547 22 6 0.000232784 0.000012123 0.000113329 23 1 0.000018687 0.000000848 0.000009596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679163 RMS 0.000161883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 85 Maximum DWI gradient std dev = 0.022744856 at pt 143 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 13.79570 # OF POINTS ALONG THE PATH = 75 # 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 8 0 -1.999320 0.000181 0.365092 2 6 0 -1.645943 1.136886 -0.390468 3 8 0 -1.875415 2.222110 0.110167 4 6 0 -1.044260 0.674454 -1.680936 5 1 0 -0.686053 1.380204 -2.431042 6 6 0 -1.044420 -0.674449 -1.680893 7 1 0 -0.686382 -1.380331 -2.430955 8 6 0 -1.646216 -1.136656 -0.390397 9 8 0 -1.875952 -2.221793 0.110304 10 6 0 1.283057 -0.760807 1.592157 11 1 0 0.216111 -1.125008 1.551166 12 1 0 1.707143 -1.129819 2.566625 13 6 0 1.283321 0.760936 1.592041 14 1 0 0.216495 1.125495 1.551162 15 1 0 1.707689 1.129953 2.566385 16 6 0 2.030250 1.408650 0.488184 17 1 0 2.033999 2.510003 0.507215 18 6 0 2.665165 0.723672 -0.475937 19 1 0 3.213642 1.230619 -1.283499 20 6 0 2.665017 -0.724338 -0.475757 21 1 0 3.213425 -1.231597 -1.283170 22 6 0 2.029923 -1.408948 0.488508 23 1 0 2.033442 -2.510297 0.507808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409909 0.000000 3 O 2.239935 1.216965 0.000000 4 C 2.356483 1.497055 2.508806 0.000000 5 H 3.383415 2.268156 2.929356 1.090437 0.000000 6 C 2.356483 2.303901 3.505496 1.348903 2.216472 7 H 3.383415 3.379456 4.566035 2.216472 2.760535 8 C 1.409910 2.273542 3.403587 2.303901 3.379456 9 O 2.239935 3.403587 4.443903 3.505496 4.566035 10 C 3.585916 4.013861 4.590211 4.264916 4.964620 11 H 2.753354 3.514734 4.201685 3.908079 4.790404 12 H 4.456626 5.012537 5.486741 5.372838 6.083114 13 C 3.586068 3.557002 3.782670 4.017149 4.521850 14 H 2.753712 2.690489 2.766788 3.498485 4.091139 15 H 4.456905 4.471004 4.479336 5.081381 5.546793 16 C 4.270406 3.789496 4.007347 3.833632 3.987605 17 H 4.752585 4.029051 3.940056 4.199156 4.160346 18 C 4.794600 4.331709 4.817229 3.900548 3.934989 19 H 5.604177 4.941847 5.368785 4.312424 4.067783 20 C 4.794580 4.696361 5.444299 4.143406 4.413832 21 H 5.604173 5.479059 6.306011 4.681787 4.831671 22 C 4.270325 4.556957 5.345970 4.300889 4.866176 23 H 4.752478 5.258015 6.150850 4.940191 5.582875 6 7 8 9 10 6 C 0.000000 7 H 1.090437 0.000000 8 C 1.497055 2.268156 0.000000 9 O 2.508806 2.929356 1.216965 0.000000 10 C 4.017146 4.521938 3.557024 3.782817 0.000000 11 H 3.498307 4.091085 2.690365 2.766902 1.128138 12 H 5.081326 5.546848 4.470910 4.479340 1.124992 13 C 4.265068 4.964801 4.014113 4.590558 1.521743 14 H 3.908437 4.790783 3.515205 4.202230 2.167342 15 H 5.373020 6.083298 5.012859 5.487169 2.168965 16 C 4.300906 4.866198 4.557070 5.346150 2.546291 17 H 4.940163 5.582832 5.258118 6.151028 3.526927 18 C 4.143390 4.413818 4.696396 5.444371 2.896707 19 H 4.681698 4.831553 5.479036 6.306013 3.995289 20 C 3.900612 3.935099 4.331746 4.817285 2.487451 21 H 4.312522 4.067927 4.941878 5.368800 3.495063 22 C 3.833716 3.987781 3.789540 4.007445 1.481869 23 H 4.199284 4.160600 4.029087 3.940127 2.190800 11 12 13 14 15 11 H 0.000000 12 H 1.803983 0.000000 13 C 2.167347 2.168961 0.000000 14 H 2.250503 2.887843 1.128137 0.000000 15 H 2.887962 2.259772 1.124993 1.803984 0.000000 16 C 3.292484 3.296686 1.481869 2.121275 2.121470 17 H 4.196171 4.194795 2.190799 2.511973 2.500240 18 C 3.677584 3.689230 2.487451 3.204150 3.215205 19 H 4.750736 4.760741 3.495064 4.126650 4.135170 20 C 3.204075 3.215280 2.896707 3.677709 3.689106 21 H 4.126586 4.135235 3.995289 4.750885 4.760592 22 C 2.121268 2.121479 2.546291 3.292591 3.296578 23 H 2.512034 2.500183 3.526926 4.196292 4.194672 16 17 18 19 20 16 C 0.000000 17 H 1.101523 0.000000 18 C 1.342327 2.134464 0.000000 19 H 2.137983 2.497005 1.099990 0.000000 20 C 2.425232 3.438805 1.448010 2.185244 0.000000 21 H 3.392419 4.312319 2.185244 2.462216 1.099990 22 C 2.817598 3.918998 2.425232 3.392420 1.342327 23 H 3.918997 5.020300 3.438805 4.312320 2.134464 21 22 23 21 H 0.000000 22 C 2.137983 0.000000 23 H 2.497005 1.101523 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): 1.0957028 0.6376917 0.5441981 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 445.6398814498 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000172 0.000000 -0.000099 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) = -0.944072887334E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 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=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.74D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000234419 -0.000000024 0.000013224 2 6 -0.000128892 -0.000004656 -0.000080929 3 8 0.000072382 -0.000032419 0.000001878 4 6 -0.000637242 0.000013393 -0.000246246 5 1 -0.000088433 -0.000015219 -0.000009045 6 6 -0.000637254 -0.000013247 -0.000246252 7 1 -0.000088431 0.000015239 -0.000009050 8 6 -0.000128889 0.000004684 -0.000080933 9 8 0.000072411 0.000032407 0.000001881 10 6 0.000023207 -0.000006121 -0.000026949 11 1 0.000011472 0.000001897 -0.000017224 12 1 -0.000015918 0.000001924 -0.000004585 13 6 0.000023219 0.000006089 -0.000026929 14 1 0.000011460 -0.000001901 -0.000017218 15 1 -0.000015910 -0.000001920 -0.000004573 16 6 0.000213340 -0.000012915 0.000103109 17 1 0.000017036 -0.000000908 0.000008741 18 6 0.000376616 0.000008687 0.000231019 19 1 0.000039165 -0.000002505 0.000033555 20 6 0.000376650 -0.000008757 0.000231054 21 1 0.000039169 0.000002503 0.000033565 22 6 0.000213377 0.000012866 0.000103157 23 1 0.000017044 0.000000904 0.000008751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637254 RMS 0.000151203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 91 Maximum DWI gradient std dev = 0.024840906 at pt 143 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 14.06102 # OF POINTS ALONG THE PATH = 76 # 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 8 0 -1.994668 0.000181 0.367083 2 6 0 -1.650023 1.136889 -0.392491 3 8 0 -1.873874 2.222103 0.110687 4 6 0 -1.063058 0.674454 -1.689727 5 1 0 -0.713533 1.380226 -2.443904 6 6 0 -1.063219 -0.674444 -1.689685 7 1 0 -0.713862 -1.380347 -2.443817 8 6 0 -1.650295 -1.136657 -0.392421 9 8 0 -1.874410 -2.221786 0.110824 10 6 0 1.283547 -0.760806 1.591382 11 1 0 0.216802 -1.124959 1.544781 12 1 0 1.702443 -1.129808 2.568099 13 6 0 1.283811 0.760934 1.591268 14 1 0 0.217185 1.125444 1.544779 15 1 0 1.702992 1.129943 2.567860 16 6 0 2.036606 1.408643 0.491414 17 1 0 2.040109 2.509991 0.510354 18 6 0 2.676833 0.723668 -0.469182 19 1 0 3.229579 1.230611 -1.273826 20 6 0 2.676686 -0.724336 -0.469002 21 1 0 3.229364 -1.231592 -1.273496 22 6 0 2.036281 -1.408942 0.491739 23 1 0 2.039555 -2.510287 0.510951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409907 0.000000 3 O 2.239926 1.216958 0.000000 4 C 2.356483 1.497062 2.508810 0.000000 5 H 3.383413 2.268153 2.929348 1.090442 0.000000 6 C 2.356483 2.303905 3.505494 1.348899 2.216483 7 H 3.383413 3.379469 4.566045 2.216484 2.760574 8 C 1.409908 2.273546 3.403582 2.303905 3.379469 9 O 2.239926 3.403582 4.443889 3.505494 4.566045 10 C 3.581160 4.017814 4.589065 4.281613 4.985568 11 H 2.746545 3.514828 4.198854 3.916372 4.801155 12 H 4.448593 5.014184 5.483085 5.388176 6.103883 13 C 3.581312 3.561464 3.781284 4.034873 4.544834 14 H 2.746903 2.690653 2.762573 3.507769 4.103748 15 H 4.448873 4.472856 4.474873 5.097603 5.569562 16 C 4.272048 3.800838 4.012297 3.860612 4.022458 17 H 4.753851 4.039506 3.944854 4.223647 4.193633 18 C 4.800593 4.347219 4.826022 3.934327 3.978087 19 H 5.612424 4.959440 5.380071 4.348450 4.115774 20 C 4.800574 4.710671 5.452076 4.175221 4.452304 21 H 5.612421 5.494933 6.315616 4.714992 4.872155 22 C 4.271969 4.566394 5.349673 4.324955 4.894787 23 H 4.753746 5.266031 6.153913 4.961025 5.607740 6 7 8 9 10 6 C 0.000000 7 H 1.090442 0.000000 8 C 1.497062 2.268153 0.000000 9 O 2.508810 2.929348 1.216958 0.000000 10 C 4.034869 4.544922 3.561485 3.781430 0.000000 11 H 3.507590 4.103690 2.690528 2.762686 1.128151 12 H 5.097545 5.569614 4.472760 4.474874 1.124994 13 C 4.281765 4.985749 4.018066 4.589411 1.521740 14 H 3.916732 4.801535 3.515299 4.199398 2.167312 15 H 5.388360 6.104069 5.014507 5.483514 2.168957 16 C 4.324969 4.894806 4.566504 5.349852 2.546279 17 H 4.960992 5.607693 5.266130 6.154088 3.526914 18 C 4.175204 4.452289 4.710705 5.452148 2.896693 19 H 4.714901 4.872034 5.494908 6.315616 3.995273 20 C 3.934393 3.978199 4.347257 4.826078 2.487438 21 H 4.348551 4.115922 4.959474 5.380087 3.495049 22 C 3.860699 4.022635 3.800885 4.012396 1.481859 23 H 4.223780 4.193891 4.039547 3.944928 2.190790 11 12 13 14 15 11 H 0.000000 12 H 1.803977 0.000000 13 C 2.167317 2.168953 0.000000 14 H 2.250403 2.887791 1.128150 0.000000 15 H 2.887912 2.259752 1.124995 1.803979 0.000000 16 C 3.292478 3.296668 1.481859 2.121338 2.121462 17 H 4.196111 4.194815 2.190790 2.511983 2.500302 18 C 3.677665 3.689158 2.487439 3.204268 3.215128 19 H 4.750798 4.760684 3.495050 4.126757 4.135112 20 C 3.204192 3.215204 2.896694 3.677791 3.689032 21 H 4.126692 4.135178 3.995273 4.750949 4.760533 22 C 2.121332 2.121470 2.546279 3.292586 3.296559 23 H 2.512044 2.500245 3.526913 4.196233 4.194690 16 17 18 19 20 16 C 0.000000 17 H 1.101517 0.000000 18 C 1.342321 2.134446 0.000000 19 H 2.137978 2.496989 1.099988 0.000000 20 C 2.425221 3.438785 1.448004 2.185235 0.000000 21 H 3.392406 4.312296 2.185235 2.462204 1.099988 22 C 2.817585 3.918980 2.425222 3.392407 1.342321 23 H 3.918979 5.020278 3.438785 4.312297 2.134446 21 22 23 21 H 0.000000 22 C 2.137978 0.000000 23 H 2.496989 1.101517 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): 1.0953938 0.6345376 0.5419772 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 445.3477549788 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000187 0.000000 -0.000101 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) = -0.945058452251E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 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=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.71D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000228255 -0.000000024 0.000003943 2 6 -0.000116642 -0.000004332 -0.000075511 3 8 0.000076464 -0.000033152 -0.000000006 4 6 -0.000598150 0.000013550 -0.000220744 5 1 -0.000083721 -0.000015407 -0.000005547 6 6 -0.000598134 -0.000013412 -0.000220736 7 1 -0.000083716 0.000015429 -0.000005545 8 6 -0.000116629 0.000004360 -0.000075507 9 8 0.000076485 0.000033143 -0.000000013 10 6 0.000014933 -0.000006405 -0.000031172 11 1 0.000011260 0.000001951 -0.000016765 12 1 -0.000016114 0.000002013 -0.000005708 13 6 0.000014930 0.000006372 -0.000031159 14 1 0.000011248 -0.000001957 -0.000016761 15 1 -0.000016108 -0.000002009 -0.000005699 16 6 0.000195678 -0.000013617 0.000093927 17 1 0.000015548 -0.000000961 0.000007980 18 6 0.000350391 0.000009199 0.000218915 19 1 0.000036163 -0.000002644 0.000032593 20 6 0.000350419 -0.000009264 0.000218946 21 1 0.000036166 0.000002642 0.000032602 22 6 0.000195722 0.000013569 0.000093980 23 1 0.000015554 0.000000957 0.000007988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598150 RMS 0.000141321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 95 Maximum DWI gradient std dev = 0.027096706 at pt 143 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 14.32635 # OF POINTS ALONG THE PATH = 77 # 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 8 0 -1.989837 0.000181 0.369022 2 6 0 -1.653997 1.136891 -0.394478 3 8 0 -1.872134 2.222096 0.111209 4 6 0 -1.081920 0.674455 -1.698354 5 1 0 -0.741173 1.380248 -2.456525 6 6 0 -1.082080 -0.674441 -1.698312 7 1 0 -0.741502 -1.380363 -2.456438 8 6 0 -1.654269 -1.136659 -0.394408 9 8 0 -1.872670 -2.221780 0.111345 10 6 0 1.283816 -0.760805 1.590441 11 1 0 0.217307 -1.124914 1.538128 12 1 0 1.697412 -1.129796 2.569421 13 6 0 1.284080 0.760932 1.590326 14 1 0 0.217688 1.125396 1.538128 15 1 0 1.697962 1.129932 2.569182 16 6 0 2.042838 1.408636 0.494589 17 1 0 2.046080 2.509980 0.513430 18 6 0 2.688484 0.723664 -0.462367 19 1 0 3.245584 1.230604 -1.264001 20 6 0 2.688338 -0.724334 -0.462186 21 1 0 3.245371 -1.231588 -1.263669 22 6 0 2.042514 -1.408937 0.494915 23 1 0 2.045530 -2.510277 0.514029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409906 0.000000 3 O 2.239918 1.216952 0.000000 4 C 2.356482 1.497068 2.508814 0.000000 5 H 3.383411 2.268150 2.929341 1.090447 0.000000 6 C 2.356482 2.303908 3.505492 1.348896 2.216495 7 H 3.383411 3.379481 4.566054 2.216495 2.760611 8 C 1.409906 2.273550 3.403579 2.303908 3.379481 9 O 2.239918 3.403579 4.443876 3.505492 4.566054 10 C 3.575999 4.021430 4.587576 4.298005 5.006258 11 H 2.739367 3.514613 4.195753 3.924351 4.811629 12 H 4.440090 5.015427 5.479019 5.403138 6.124308 13 C 3.576151 3.565542 3.779481 4.052265 4.567517 14 H 2.739724 2.690409 2.757935 3.516695 4.116020 15 H 4.440372 4.474255 4.469905 5.113420 5.591938 16 C 4.273404 3.811938 4.016928 3.887433 4.057166 17 H 4.754848 4.049721 3.949312 4.248002 4.226785 18 C 4.806384 4.362626 4.834618 3.968126 4.021233 19 H 5.620529 4.977022 5.391224 4.384661 4.163981 20 C 4.806366 4.724894 5.459684 4.207086 4.490903 21 H 5.620528 5.510807 6.325115 4.748410 4.912955 22 C 4.273327 4.575637 5.353140 4.348913 4.923360 23 H 4.754746 5.273871 6.156762 4.981777 5.632592 6 7 8 9 10 6 C 0.000000 7 H 1.090447 0.000000 8 C 1.497067 2.268150 0.000000 9 O 2.508814 2.929341 1.216952 0.000000 10 C 4.052261 4.567603 3.565562 3.779627 0.000000 11 H 3.516514 4.115960 2.690284 2.758048 1.128164 12 H 5.113361 5.591989 4.474158 4.469905 1.124996 13 C 4.298156 5.006438 4.021680 4.587921 1.521737 14 H 3.924710 4.812009 3.515084 4.196295 2.167284 15 H 5.403323 6.124494 5.015751 5.479448 2.168948 16 C 4.348923 4.923375 4.575745 5.353317 2.546268 17 H 4.981739 5.632539 5.273967 6.156933 3.526902 18 C 4.207066 4.490885 4.724925 5.459754 2.896681 19 H 4.748315 4.912831 5.510779 6.325113 3.995258 20 C 3.968193 4.021345 4.362665 4.834675 2.487426 21 H 4.384765 4.164131 4.977057 5.391242 3.495036 22 C 3.887521 4.057345 3.811986 4.017028 1.481848 23 H 4.248140 4.227047 4.049765 3.949389 2.190781 11 12 13 14 15 11 H 0.000000 12 H 1.803967 0.000000 13 C 2.167289 2.168944 0.000000 14 H 2.250310 2.887739 1.128162 0.000000 15 H 2.887861 2.259728 1.124997 1.803969 0.000000 16 C 3.292478 3.296647 1.481849 2.121408 2.121451 17 H 4.196054 4.194835 2.190781 2.511991 2.500367 18 C 3.677762 3.689075 2.487427 3.204404 3.215040 19 H 4.750879 4.760615 3.495036 4.126882 4.135041 20 C 3.204327 3.215116 2.896681 3.677890 3.688948 21 H 4.126816 4.135107 3.995258 4.751032 4.760462 22 C 2.121401 2.121459 2.546268 3.292587 3.296537 23 H 2.512052 2.500310 3.526901 4.196178 4.194708 16 17 18 19 20 16 C 0.000000 17 H 1.101510 0.000000 18 C 1.342316 2.134430 0.000000 19 H 2.137974 2.496973 1.099985 0.000000 20 C 2.425212 3.438766 1.447998 2.185227 0.000000 21 H 3.392394 4.312274 2.185226 2.462192 1.099985 22 C 2.817573 3.918963 2.425212 3.392395 1.342316 23 H 3.918962 5.020257 3.438766 4.312275 2.134430 21 22 23 21 H 0.000000 22 C 2.137974 0.000000 23 H 2.496973 1.101510 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): 1.0951653 0.6314681 0.5397937 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 445.0662022277 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000202 0.000000 -0.000103 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) = -0.945978848701E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 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=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.67D-08 Max=6.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000221653 -0.000000023 -0.000004934 2 6 -0.000105634 -0.000004006 -0.000070745 3 8 0.000079451 -0.000033874 -0.000002182 4 6 -0.000561710 0.000013713 -0.000197335 5 1 -0.000079289 -0.000015595 -0.000002297 6 6 -0.000561728 -0.000013577 -0.000197344 7 1 -0.000079286 0.000015613 -0.000002301 8 6 -0.000105640 0.000004035 -0.000070755 9 8 0.000079479 0.000033865 -0.000002179 10 6 0.000008472 -0.000006651 -0.000034228 11 1 0.000011143 0.000001994 -0.000016194 12 1 -0.000016119 0.000002091 -0.000006686 13 6 0.000008456 0.000006618 -0.000034227 14 1 0.000011133 -0.000002003 -0.000016190 15 1 -0.000016116 -0.000002087 -0.000006679 16 6 0.000179692 -0.000014249 0.000085707 17 1 0.000014203 -0.000001009 0.000007299 18 6 0.000325644 0.000009665 0.000207452 19 1 0.000033287 -0.000002770 0.000031632 20 6 0.000325676 -0.000009725 0.000207480 21 1 0.000033290 0.000002768 0.000031640 22 6 0.000179737 0.000014200 0.000085757 23 1 0.000014209 0.000001005 0.000007307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561728 RMS 0.000132185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 95 Maximum DWI gradient std dev = 0.029505555 at pt 143 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.59167 # OF POINTS ALONG THE PATH = 78 # 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 8 0 -1.984839 0.000180 0.370899 2 6 0 -1.657871 1.136895 -0.396436 3 8 0 -1.870205 2.222090 0.111722 4 6 0 -1.100846 0.674456 -1.706817 5 1 0 -0.768972 1.380269 -2.468902 6 6 0 -1.101007 -0.674437 -1.706775 7 1 0 -0.769301 -1.380377 -2.468816 8 6 0 -1.658144 -1.136661 -0.396365 9 8 0 -1.870741 -2.221773 0.111859 10 6 0 1.283894 -0.760804 1.589353 11 1 0 0.217657 -1.124873 1.531249 12 1 0 1.692097 -1.129781 2.570601 13 6 0 1.284157 0.760930 1.589238 14 1 0 0.218036 1.125352 1.531251 15 1 0 1.692648 1.129919 2.570364 16 6 0 2.048952 1.408629 0.497718 17 1 0 2.051921 2.509970 0.516449 18 6 0 2.700104 0.723660 -0.455496 19 1 0 3.261624 1.230597 -1.254038 20 6 0 2.699959 -0.724333 -0.455313 21 1 0 3.261413 -1.231583 -1.253703 22 6 0 2.048630 -1.408932 0.498045 23 1 0 2.051374 -2.510268 0.517052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409905 0.000000 3 O 2.239910 1.216946 0.000000 4 C 2.356479 1.497072 2.508818 0.000000 5 H 3.383408 2.268147 2.929334 1.090453 0.000000 6 C 2.356480 2.303912 3.505491 1.348893 2.216507 7 H 3.383408 3.379493 4.566063 2.216507 2.760646 8 C 1.409905 2.273556 3.403576 2.303912 3.379493 9 O 2.239910 3.403576 4.443864 3.505490 4.566063 10 C 3.570481 4.024748 4.585781 4.314127 5.026717 11 H 2.731876 3.514138 4.192420 3.932061 4.821865 12 H 4.431180 5.016315 5.474589 5.417759 6.144413 13 C 3.570633 3.569283 3.777306 4.069361 4.589926 14 H 2.732231 2.689821 2.752935 3.525314 4.128001 15 H 4.431463 4.475257 4.464491 5.128872 5.613951 16 C 4.274492 3.822811 4.021257 3.914104 4.091740 17 H 4.755592 4.059711 3.953448 4.272232 4.259810 18 C 4.811968 4.377921 4.843011 4.001930 4.064410 19 H 5.628474 4.994567 5.402225 4.421024 4.212363 20 C 4.811951 4.739021 5.467114 4.238985 4.529611 21 H 5.628475 5.526659 6.334489 4.782009 4.954038 22 C 4.274416 4.584701 5.356383 4.372771 4.951899 23 H 4.755494 5.281549 6.159407 5.002454 5.657433 6 7 8 9 10 6 C 0.000000 7 H 1.090453 0.000000 8 C 1.497072 2.268147 0.000000 9 O 2.508818 2.929334 1.216946 0.000000 10 C 4.069357 4.590012 3.569304 3.777452 0.000000 11 H 3.525134 4.127940 2.689696 2.753047 1.128177 12 H 5.128812 5.614001 4.475160 4.464491 1.124999 13 C 4.314277 5.026897 4.024997 4.586126 1.521734 14 H 3.932420 4.822245 3.514606 4.192960 2.167259 15 H 5.417944 6.144600 5.016639 5.475019 2.168938 16 C 4.372779 4.951912 4.584806 5.356557 2.546257 17 H 5.002412 5.657376 5.281641 6.159575 3.526889 18 C 4.238964 4.529591 4.739052 5.467183 2.896669 19 H 4.781911 4.953911 5.526629 6.334486 3.995243 20 C 4.001998 4.064524 4.377962 4.843068 2.487415 21 H 4.421131 4.212517 4.994605 5.402244 3.495023 22 C 3.914196 4.091921 3.822862 4.021358 1.481838 23 H 4.272375 4.260078 4.059760 3.953529 2.190772 11 12 13 14 15 11 H 0.000000 12 H 1.803954 0.000000 13 C 2.167264 2.168934 0.000000 14 H 2.250225 2.887686 1.128175 0.000000 15 H 2.887809 2.259700 1.125000 1.803956 0.000000 16 C 3.292485 3.296623 1.481838 2.121483 2.121437 17 H 4.196001 4.194854 2.190772 2.511996 2.500437 18 C 3.677875 3.688982 2.487415 3.204556 3.214940 19 H 4.750979 4.760532 3.495023 4.127026 4.134957 20 C 3.204479 3.215017 2.896669 3.678004 3.688854 21 H 4.126960 4.135024 3.995243 4.751132 4.760378 22 C 2.121476 2.121445 2.546257 3.292595 3.296512 23 H 2.512058 2.500378 3.526889 4.196125 4.194727 16 17 18 19 20 16 C 0.000000 17 H 1.101504 0.000000 18 C 1.342311 2.134414 0.000000 19 H 2.137971 2.496959 1.099982 0.000000 20 C 2.425202 3.438748 1.447993 2.185218 0.000000 21 H 3.392383 4.312254 2.185218 2.462180 1.099982 22 C 2.817562 3.918947 2.425202 3.392383 1.342311 23 H 3.918946 5.020239 3.438748 4.312254 2.134414 21 22 23 21 H 0.000000 22 C 2.137971 0.000000 23 H 2.496959 1.101504 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): 1.0950151 0.6284768 0.5376445 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 444.7945142134 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000216 0.000000 -0.000104 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) = -0.946838783471E-01 A.U. after 11 cycles NFock= 10 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 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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000214630 -0.000000019 -0.000013455 2 6 -0.000095849 -0.000003687 -0.000066607 3 8 0.000081408 -0.000034575 -0.000004625 4 6 -0.000527844 0.000013872 -0.000175919 5 1 -0.000075126 -0.000015772 0.000000710 6 6 -0.000527826 -0.000013745 -0.000175908 7 1 -0.000075120 0.000015793 0.000000711 8 6 -0.000095831 0.000003712 -0.000066603 9 8 0.000081423 0.000034571 -0.000004633 10 6 0.000003710 -0.000006853 -0.000036164 11 1 0.000011096 0.000002025 -0.000015514 12 1 -0.000015933 0.000002155 -0.000007508 13 6 0.000003687 0.000006817 -0.000036166 14 1 0.000011086 -0.000002036 -0.000015515 15 1 -0.000015935 -0.000002151 -0.000007503 16 6 0.000165291 -0.000014789 0.000078403 17 1 0.000012999 -0.000001050 0.000006694 18 6 0.000302334 0.000010060 0.000196550 19 1 0.000030546 -0.000002877 0.000030655 20 6 0.000302361 -0.000010116 0.000196577 21 1 0.000030548 0.000002876 0.000030662 22 6 0.000165341 0.000014740 0.000078454 23 1 0.000013006 0.000001047 0.000006702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527844 RMS 0.000123739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 115 Maximum DWI gradient std dev = 0.032061497 at pt 143 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.85700 # OF POINTS ALONG THE PATH = 79 # 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 8 0 -1.979685 0.000180 0.372703 2 6 0 -1.661656 1.136899 -0.398372 3 8 0 -1.868098 2.222084 0.112215 4 6 0 -1.119842 0.674457 -1.715119 5 1 0 -0.796932 1.380290 -2.481036 6 6 0 -1.120002 -0.674434 -1.715077 7 1 0 -0.797260 -1.380391 -2.480949 8 6 0 -1.661928 -1.136664 -0.398302 9 8 0 -1.868634 -2.221768 0.112351 10 6 0 1.283816 -0.760803 1.588144 11 1 0 0.217889 -1.124836 1.524194 12 1 0 1.686558 -1.129764 2.571656 13 6 0 1.284078 0.760928 1.588029 14 1 0 0.218265 1.125311 1.524196 15 1 0 1.687108 1.129904 2.571419 16 6 0 2.054958 1.408623 0.500809 17 1 0 2.057642 2.509960 0.519421 18 6 0 2.711677 0.723656 -0.448573 19 1 0 3.277666 1.230590 -1.243953 20 6 0 2.711534 -0.724332 -0.448389 21 1 0 3.277456 -1.231579 -1.243616 22 6 0 2.054638 -1.408928 0.501138 23 1 0 2.057099 -2.510260 0.520027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409904 0.000000 3 O 2.239903 1.216941 0.000000 4 C 2.356476 1.497077 2.508822 0.000000 5 H 3.383405 2.268143 2.929328 1.090458 0.000000 6 C 2.356477 2.303915 3.505490 1.348891 2.216518 7 H 3.383405 3.379505 4.566073 2.216518 2.760681 8 C 1.409904 2.273562 3.403575 2.303915 3.379505 9 O 2.239903 3.403574 4.443852 3.505489 4.566072 10 C 3.564664 4.027819 4.583726 4.330022 5.046981 11 H 2.724138 3.513459 4.188903 3.939560 4.831913 12 H 4.421935 5.016908 5.469856 5.432084 6.164234 13 C 3.564815 3.572743 3.774814 4.086208 4.612104 14 H 2.724490 2.688960 2.747638 3.533690 4.139748 15 H 4.422217 4.475927 4.458703 5.144007 5.635640 16 C 4.275332 3.833481 4.025307 3.940646 4.126194 17 H 4.756105 4.069499 3.957288 4.296353 4.292725 18 C 4.817343 4.393100 4.851197 4.035727 4.107604 19 H 5.636242 5.012054 5.413053 4.457505 4.260884 20 C 4.817327 4.753048 5.474365 4.270908 4.568415 21 H 5.636244 5.542468 6.343721 4.815757 4.995368 22 C 4.275259 4.593604 5.359419 4.396546 4.980416 23 H 4.756011 5.289080 6.161864 5.023072 5.682275 6 7 8 9 10 6 C 0.000000 7 H 1.090458 0.000000 8 C 1.497076 2.268143 0.000000 9 O 2.508822 2.929328 1.216941 0.000000 10 C 4.086205 4.612189 3.572765 3.774960 0.000000 11 H 3.533510 4.139687 2.688837 2.747751 1.128189 12 H 5.143946 5.635688 4.475830 4.458704 1.125002 13 C 4.330170 5.047157 4.028066 4.584069 1.521730 14 H 3.939915 4.832289 3.513923 4.189438 2.167237 15 H 5.432269 6.164421 5.017231 5.470284 2.168927 16 C 4.396549 4.980424 4.593705 5.359590 2.546246 17 H 5.023024 5.682211 5.289167 6.162029 3.526878 18 C 4.270884 4.568392 4.753077 5.474432 2.896657 19 H 4.815657 4.995238 5.542436 6.343716 3.995229 20 C 4.035796 4.107718 4.393142 4.851255 2.487403 21 H 4.457614 4.261039 5.012094 5.413073 3.495010 22 C 3.940740 4.126377 3.833534 4.025410 1.481828 23 H 4.296501 4.292997 4.069553 3.957373 2.190763 11 12 13 14 15 11 H 0.000000 12 H 1.803937 0.000000 13 C 2.167242 2.168923 0.000000 14 H 2.250147 2.887633 1.128187 0.000000 15 H 2.887756 2.259668 1.125003 1.803939 0.000000 16 C 3.292500 3.296595 1.481828 2.121562 2.121420 17 H 4.195951 4.194874 2.190763 2.511998 2.500509 18 C 3.678004 3.688878 2.487404 3.204723 3.214830 19 H 4.751095 4.760438 3.495011 4.127186 4.134861 20 C 3.204645 3.214907 2.896658 3.678132 3.688750 21 H 4.127120 4.134927 3.995229 4.751249 4.760284 22 C 2.121556 2.121429 2.546246 3.292610 3.296484 23 H 2.512060 2.500451 3.526877 4.196075 4.194746 16 17 18 19 20 16 C 0.000000 17 H 1.101498 0.000000 18 C 1.342306 2.134399 0.000000 19 H 2.137967 2.496945 1.099979 0.000000 20 C 2.425194 3.438732 1.447988 2.185210 0.000000 21 H 3.392372 4.312234 2.185210 2.462169 1.099979 22 C 2.817551 3.918932 2.425194 3.392373 1.342306 23 H 3.918931 5.020221 3.438732 4.312235 2.134399 21 22 23 21 H 0.000000 22 C 2.137967 0.000000 23 H 2.496945 1.101498 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): 1.0949403 0.6255563 0.5355253 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 444.5317967351 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000229 0.000000 -0.000104 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) = -0.947642594141E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.61D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.35D-08 Max=9.87D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000207201 -0.000000014 -0.000021649 2 6 -0.000087155 -0.000003363 -0.000063027 3 8 0.000082359 -0.000035261 -0.000007327 4 6 -0.000496318 0.000014035 -0.000156314 5 1 -0.000071208 -0.000015947 0.000003494 6 6 -0.000496332 -0.000013908 -0.000156324 7 1 -0.000071204 0.000015964 0.000003490 8 6 -0.000087155 0.000003388 -0.000063033 9 8 0.000082390 0.000035255 -0.000007328 10 6 0.000000517 -0.000007002 -0.000037032 11 1 0.000011092 0.000002043 -0.000014741 12 1 -0.000015569 0.000002200 -0.000008163 13 6 0.000000483 0.000006966 -0.000037041 14 1 0.000011083 -0.000002057 -0.000014743 15 1 -0.000015574 -0.000002197 -0.000008161 16 6 0.000152364 -0.000015213 0.000071954 17 1 0.000011913 -0.000001084 0.000006155 18 6 0.000280423 0.000010383 0.000186149 19 1 0.000027942 -0.000002962 0.000029642 20 6 0.000280452 -0.000010433 0.000186172 21 1 0.000027947 0.000002961 0.000029651 22 6 0.000152420 0.000015165 0.000072010 23 1 0.000011927 0.000001079 0.000006166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496332 RMS 0.000115926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 123 Maximum DWI gradient std dev = 0.034756309 at pt 143 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.12233 # OF POINTS ALONG THE PATH = 80 # 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 8 0 -1.974391 0.000179 0.374421 2 6 0 -1.665362 1.136903 -0.400297 3 8 0 -1.865828 2.222079 0.112674 4 6 0 -1.138911 0.674459 -1.723265 5 1 0 -0.825054 1.380309 -2.492925 6 6 0 -1.139071 -0.674430 -1.723222 7 1 0 -0.825382 -1.380404 -2.492839 8 6 0 -1.665634 -1.136667 -0.400227 9 8 0 -1.866363 -2.221762 0.112810 10 6 0 1.283624 -0.760802 1.586843 11 1 0 0.218043 -1.124803 1.517017 12 1 0 1.680859 -1.129745 2.572603 13 6 0 1.283884 0.760925 1.586728 14 1 0 0.218416 1.125274 1.517018 15 1 0 1.681407 1.129887 2.572365 16 6 0 2.060868 1.408617 0.503873 17 1 0 2.063258 2.509951 0.522356 18 6 0 2.723190 0.723653 -0.441605 19 1 0 3.293671 1.230583 -1.233767 20 6 0 2.723048 -0.724330 -0.441420 21 1 0 3.293465 -1.231575 -1.233427 22 6 0 2.060552 -1.408923 0.504205 23 1 0 2.062720 -2.510253 0.522966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 O 2.239896 1.216935 0.000000 4 C 2.356473 1.497080 2.508825 0.000000 5 H 3.383401 2.268139 2.929323 1.090463 0.000000 6 C 2.356473 2.303919 3.505489 1.348889 2.216530 7 H 3.383402 3.379516 4.566082 2.216530 2.760713 8 C 1.409904 2.273570 3.403574 2.303918 3.379516 9 O 2.239896 3.403573 4.443841 3.505489 4.566081 10 C 3.558613 4.030699 4.581463 4.345740 5.067089 11 H 2.716226 3.512638 4.185250 3.946909 4.841826 12 H 4.412435 5.017272 5.464884 5.446166 6.183813 13 C 3.558761 3.575987 3.772067 4.102860 4.634094 14 H 2.716573 2.687909 2.742123 3.541893 4.151327 15 H 4.412716 4.476342 4.452622 5.158880 5.657051 16 C 4.275953 3.843975 4.029107 3.967079 4.160547 17 H 4.756412 4.079112 3.960862 4.320385 4.325547 18 C 4.822508 4.408160 4.859176 4.069508 4.150801 19 H 5.643815 5.029459 5.423689 4.494070 4.309501 20 C 4.822494 4.766973 5.481435 4.302844 4.607300 21 H 5.643820 5.558216 6.352796 4.849625 5.036911 22 C 4.275884 4.602368 5.362269 4.420256 5.008925 23 H 4.756322 5.296486 6.164154 5.043648 5.707128 6 7 8 9 10 6 C 0.000000 7 H 1.090463 0.000000 8 C 1.497080 2.268139 0.000000 9 O 2.508825 2.929323 1.216935 0.000000 10 C 4.102858 4.634179 3.576010 3.772214 0.000000 11 H 3.541715 4.151266 2.687788 2.742237 1.128200 12 H 5.158820 5.657099 4.476246 4.452624 1.125005 13 C 4.345886 5.067263 4.030943 4.581802 1.521727 14 H 3.947261 4.842199 3.513097 4.185780 2.167217 15 H 5.446350 6.183999 5.017595 5.465312 2.168914 16 C 4.420255 5.008928 4.602465 5.362437 2.546235 17 H 5.043592 5.707057 5.296567 6.164313 3.526866 18 C 4.302818 4.607275 4.766999 5.481500 2.896646 19 H 4.849521 5.036777 5.558181 6.352788 3.995215 20 C 4.069579 4.150917 4.408203 4.859235 2.487393 21 H 4.494184 4.309660 5.029502 5.423711 3.494998 22 C 3.967178 4.160733 3.844032 4.029212 1.481818 23 H 4.320541 4.325826 4.079173 3.960953 2.190754 11 12 13 14 15 11 H 0.000000 12 H 1.803916 0.000000 13 C 2.167222 2.168910 0.000000 14 H 2.250078 2.887579 1.128199 0.000000 15 H 2.887702 2.259632 1.125006 1.803918 0.000000 16 C 3.292520 3.296564 1.481818 2.121645 2.121401 17 H 4.195904 4.194893 2.190754 2.511996 2.500584 18 C 3.678145 3.688765 2.487393 3.204903 3.214709 19 H 4.751226 4.760332 3.494998 4.127361 4.134752 20 C 3.204825 3.214786 2.896646 3.678274 3.688636 21 H 4.127295 4.134819 3.995215 4.751380 4.760177 22 C 2.121639 2.121409 2.546235 3.292630 3.296452 23 H 2.512059 2.500526 3.526866 4.196029 4.194765 16 17 18 19 20 16 C 0.000000 17 H 1.101492 0.000000 18 C 1.342302 2.134384 0.000000 19 H 2.137964 2.496932 1.099976 0.000000 20 C 2.425186 3.438715 1.447983 2.185203 0.000000 21 H 3.392362 4.312215 2.185203 2.462158 1.099976 22 C 2.817541 3.918917 2.425186 3.392363 1.342302 23 H 3.918917 5.020204 3.438716 4.312216 2.134384 21 22 23 21 H 0.000000 22 C 2.137964 0.000000 23 H 2.496932 1.101492 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): 1.0949377 0.6226977 0.5334311 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 444.2769978810 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000239 0.000000 -0.000103 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) = -0.948394254294E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.59D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.34D-08 Max=9.65D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000199462 -0.000000020 -0.000029486 2 6 -0.000079522 -0.000003047 -0.000059996 3 8 0.000082412 -0.000035914 -0.000010238 4 6 -0.000467023 0.000014190 -0.000138418 5 1 -0.000067511 -0.000016111 0.000006066 6 6 -0.000467014 -0.000014068 -0.000138410 7 1 -0.000067505 0.000016129 0.000006066 8 6 -0.000079552 0.000003081 -0.000059991 9 8 0.000082448 0.000035910 -0.000010241 10 6 -0.000001283 -0.000007089 -0.000036933 11 1 0.000011104 0.000002043 -0.000013893 12 1 -0.000015044 0.000002228 -0.000008647 13 6 -0.000001333 0.000007048 -0.000036946 14 1 0.000011094 -0.000002057 -0.000013897 15 1 -0.000015052 -0.000002224 -0.000008646 16 6 0.000140829 -0.000015505 0.000066332 17 1 0.000010976 -0.000001107 0.000005697 18 6 0.000259815 0.000010600 0.000176144 19 1 0.000025488 -0.000003018 0.000028586 20 6 0.000259858 -0.000010646 0.000176171 21 1 0.000025487 0.000003021 0.000028590 22 6 0.000140883 0.000015454 0.000066384 23 1 0.000010979 0.000001103 0.000005704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467023 RMS 0.000108693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 127 Maximum DWI gradient std dev = 0.037577244 at pt 143 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.38765 # OF POINTS ALONG THE PATH = 81 # 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 8 0 -1.968973 0.000179 0.376041 2 6 0 -1.669003 1.136908 -0.402222 3 8 0 -1.863411 2.222073 0.113085 4 6 0 -1.158061 0.674460 -1.731258 5 1 0 -0.853343 1.380328 -2.504573 6 6 0 -1.158222 -0.674427 -1.731215 7 1 0 -0.853671 -1.380416 -2.504487 8 6 0 -1.669275 -1.136670 -0.402151 9 8 0 -1.863945 -2.221757 0.113222 10 6 0 1.283361 -0.760801 1.585481 11 1 0 0.218161 -1.124776 1.509776 12 1 0 1.675068 -1.129724 2.573462 13 6 0 1.283619 0.760923 1.585365 14 1 0 0.218529 1.125240 1.509775 15 1 0 1.675612 1.129869 2.573225 16 6 0 2.066699 1.408611 0.506923 17 1 0 2.068788 2.509942 0.525270 18 6 0 2.734629 0.723649 -0.434598 19 1 0 3.309606 1.230576 -1.223500 20 6 0 2.734488 -0.724329 -0.434412 21 1 0 3.309401 -1.231571 -1.223159 22 6 0 2.066385 -1.408920 0.507257 23 1 0 2.068253 -2.510246 0.525883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 O 2.239889 1.216930 0.000000 4 C 2.356468 1.497082 2.508829 0.000000 5 H 3.383398 2.268135 2.929318 1.090468 0.000000 6 C 2.356468 2.303922 3.505488 1.348888 2.216541 7 H 3.383398 3.379527 4.566090 2.216541 2.760744 8 C 1.409904 2.273578 3.403574 2.303922 3.379527 9 O 2.239889 3.403573 4.443830 3.505488 4.566090 10 C 3.552396 4.033449 4.579046 4.361339 5.087090 11 H 2.708217 3.511743 4.181517 3.954180 4.851666 12 H 4.402769 5.017482 5.459746 5.460065 6.203198 13 C 3.552542 3.579084 3.769133 4.119377 4.655949 14 H 2.708558 2.686754 2.736469 3.550000 4.162808 15 H 4.403046 4.476581 4.446333 5.173555 5.678237 16 C 4.276384 3.854327 4.032690 3.993433 4.194824 17 H 4.756542 4.088586 3.964208 4.344360 4.358305 18 C 4.827465 4.423099 4.866949 4.103265 4.193991 19 H 5.651178 5.046763 5.434117 4.530688 4.358178 20 C 4.827452 4.780792 5.488325 4.334785 4.646254 21 H 5.651184 5.573879 6.361697 4.883578 5.078629 22 C 4.276317 4.611020 5.364958 4.443925 5.037443 23 H 4.756457 5.303790 6.166298 5.064202 5.732011 6 7 8 9 10 6 C 0.000000 7 H 1.090468 0.000000 8 C 1.497082 2.268135 0.000000 9 O 2.508829 2.929318 1.216930 0.000000 10 C 4.119377 4.656035 3.579109 3.769280 0.000000 11 H 3.549827 4.162749 2.686638 2.736585 1.128211 12 H 5.173497 5.678286 4.476488 4.446339 1.125008 13 C 4.361482 5.087261 4.033691 4.579382 1.521724 14 H 3.954525 4.852033 3.512194 4.182039 2.167199 15 H 5.460247 6.203382 5.017801 5.460171 2.168901 16 C 4.443920 5.037442 4.611114 5.365122 2.546224 17 H 5.064141 5.731934 5.303866 6.166453 3.526855 18 C 4.334757 4.646227 4.780816 5.488388 2.896634 19 H 4.883472 5.078492 5.573843 6.361687 3.995201 20 C 4.103337 4.194108 4.423143 4.867009 2.487382 21 H 4.530803 4.358339 5.046808 5.434140 3.494985 22 C 3.993535 4.195013 3.854386 4.032798 1.481807 23 H 4.344521 4.358589 4.088652 3.964303 2.190745 11 12 13 14 15 11 H 0.000000 12 H 1.803893 0.000000 13 C 2.167204 2.168897 0.000000 14 H 2.250016 2.887525 1.128209 0.000000 15 H 2.887647 2.259593 1.125009 1.803895 0.000000 16 C 3.292546 3.296529 1.481807 2.121731 2.121379 17 H 4.195861 4.194911 2.190745 2.511992 2.500662 18 C 3.678298 3.688643 2.487382 3.205092 3.214580 19 H 4.751370 4.760216 3.494985 4.127547 4.134634 20 C 3.205016 3.214657 2.896635 3.678426 3.688515 21 H 4.127481 4.134700 3.995201 4.751523 4.760062 22 C 2.121724 2.121387 2.546224 3.292655 3.296418 23 H 2.512054 2.500603 3.526854 4.195984 4.194784 16 17 18 19 20 16 C 0.000000 17 H 1.101486 0.000000 18 C 1.342298 2.134369 0.000000 19 H 2.137961 2.496919 1.099973 0.000000 20 C 2.425178 3.438700 1.447979 2.185195 0.000000 21 H 3.392352 4.312197 2.185195 2.462148 1.099973 22 C 2.817531 3.918904 2.425178 3.392353 1.342298 23 H 3.918904 5.020188 3.438700 4.312198 2.134369 21 22 23 21 H 0.000000 22 C 2.137961 0.000000 23 H 2.496919 1.101486 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): 1.0950033 0.6198915 0.5313564 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 444.0289537249 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000248 0.000000 -0.000100 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) = -0.949097396436E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.31D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.33D-08 Max=9.42D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000191409 -0.000000013 -0.000037035 2 6 -0.000072815 -0.000002745 -0.000057388 3 8 0.000081634 -0.000036540 -0.000013319 4 6 -0.000439726 0.000014335 -0.000122050 5 1 -0.000064030 -0.000016265 0.000008443 6 6 -0.000439737 -0.000014218 -0.000122053 7 1 -0.000064027 0.000016282 0.000008441 8 6 -0.000072803 0.000002771 -0.000057388 9 8 0.000081659 0.000036544 -0.000013319 10 6 -0.000001893 -0.000007115 -0.000035963 11 1 0.000011109 0.000002028 -0.000012982 12 1 -0.000014373 0.000002235 -0.000008963 13 6 -0.000001946 0.000007074 -0.000035986 14 1 0.000011106 -0.000002045 -0.000012986 15 1 -0.000014384 -0.000002233 -0.000008968 16 6 0.000130498 -0.000015645 0.000061427 17 1 0.000010118 -0.000001119 0.000005285 18 6 0.000240560 0.000010718 0.000166536 19 1 0.000023185 -0.000003049 0.000027472 20 6 0.000240581 -0.000010759 0.000166550 21 1 0.000023189 0.000003049 0.000027477 22 6 0.000130561 0.000015595 0.000061477 23 1 0.000010126 0.000001115 0.000005292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439737 RMS 0.000101986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 7 Maximum DWI gradient std dev = 0.040538422 at pt 142 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.65298 # OF POINTS ALONG THE PATH = 82 # 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 8 0 -1.963447 0.000179 0.377551 2 6 0 -1.672591 1.136913 -0.404156 3 8 0 -1.860864 2.222068 0.113434 4 6 0 -1.177300 0.674462 -1.739104 5 1 0 -0.881802 1.380347 -2.515981 6 6 0 -1.177460 -0.674424 -1.739062 7 1 0 -0.882130 -1.380427 -2.515895 8 6 0 -1.672863 -1.136674 -0.404085 9 8 0 -1.861397 -2.221751 0.113571 10 6 0 1.283071 -0.760800 1.584092 11 1 0 0.218285 -1.124752 1.502529 12 1 0 1.669254 -1.129702 2.574257 13 6 0 1.283326 0.760920 1.583975 14 1 0 0.218649 1.125210 1.502526 15 1 0 1.669794 1.129849 2.574019 16 6 0 2.072465 1.408606 0.509970 17 1 0 2.074246 2.509934 0.528172 18 6 0 2.745981 0.723646 -0.427559 19 1 0 3.325435 1.230570 -1.213177 20 6 0 2.745842 -0.724329 -0.427372 21 1 0 3.325231 -1.231567 -1.212833 22 6 0 2.072154 -1.408916 0.510306 23 1 0 2.073717 -2.510240 0.528789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 O 2.239882 1.216925 0.000000 4 C 2.356462 1.497084 2.508832 0.000000 5 H 3.383393 2.268130 2.929314 1.090472 0.000000 6 C 2.356462 2.303925 3.505488 1.348887 2.216552 7 H 3.383393 3.379538 4.566099 2.216552 2.760774 8 C 1.409904 2.273587 3.403574 2.303925 3.379537 9 O 2.239882 3.403574 4.443819 3.505488 4.566099 10 C 3.546084 4.036134 4.576534 4.376875 5.107033 11 H 2.700186 3.510839 4.177757 3.961441 4.861495 12 H 4.393024 5.017610 5.454515 5.473843 6.222439 13 C 3.546226 3.582105 3.766082 4.135820 4.677724 14 H 2.700520 2.685584 2.730759 3.558090 4.174264 15 H 4.393298 4.476730 4.439928 5.188097 5.699254 16 C 4.276656 3.864568 4.036092 4.019735 4.229051 17 H 4.756524 4.097952 3.967362 4.368300 4.391020 18 C 4.832217 4.437918 4.874522 4.136992 4.237166 19 H 5.658317 5.063946 5.444323 4.567327 4.406877 20 C 4.832206 4.794508 5.495039 4.366726 4.685269 21 H 5.658325 5.589444 6.370413 4.917591 5.120490 22 C 4.276593 4.619588 5.367511 4.467578 5.065990 23 H 4.756445 5.311020 6.168321 5.084759 5.756942 6 7 8 9 10 6 C 0.000000 7 H 1.090472 0.000000 8 C 1.497084 2.268130 0.000000 9 O 2.508832 2.929314 1.216925 0.000000 10 C 4.135822 4.677812 3.582132 3.766230 0.000000 11 H 3.557923 4.174209 2.685473 2.730878 1.128220 12 H 5.188041 5.699304 4.476641 4.439938 1.125012 13 C 4.377014 5.107200 4.036372 4.576866 1.521720 14 H 3.961779 4.861855 3.511282 4.178270 2.167183 15 H 5.474023 6.222622 5.017926 5.454937 2.168886 16 C 4.467569 5.065984 4.619678 5.367671 2.546213 17 H 5.084691 5.756858 5.311090 6.168470 3.526844 18 C 4.366696 4.685239 4.794531 5.495100 2.896623 19 H 4.917481 5.120349 5.589405 6.370401 3.995187 20 C 4.137067 4.237284 4.437964 4.874582 2.487371 21 H 4.567445 4.407041 5.063993 5.444348 3.494972 22 C 4.019841 4.229243 3.864631 4.036201 1.481797 23 H 4.368468 4.391310 4.098024 3.967462 2.190736 11 12 13 14 15 11 H 0.000000 12 H 1.803866 0.000000 13 C 2.167188 2.168882 0.000000 14 H 2.249962 2.887471 1.128219 0.000000 15 H 2.887593 2.259551 1.125013 1.803868 0.000000 16 C 3.292576 3.296492 1.481797 2.121818 2.121355 17 H 4.195820 4.194929 2.190736 2.511984 2.500741 18 C 3.678459 3.688514 2.487372 3.205291 3.214444 19 H 4.751524 4.760091 3.494973 4.127742 4.134507 20 C 3.205214 3.214520 2.896624 3.678587 3.688387 21 H 4.127677 4.134573 3.995187 4.751676 4.759938 22 C 2.121812 2.121363 2.546213 3.292685 3.296382 23 H 2.512046 2.500683 3.526843 4.195943 4.194803 16 17 18 19 20 16 C 0.000000 17 H 1.101480 0.000000 18 C 1.342295 2.134355 0.000000 19 H 2.137958 2.496906 1.099970 0.000000 20 C 2.425171 3.438685 1.447975 2.185188 0.000000 21 H 3.392343 4.312180 2.185188 2.462138 1.099970 22 C 2.817521 3.918891 2.425171 3.392343 1.342295 23 H 3.918891 5.020174 3.438685 4.312180 2.134355 21 22 23 21 H 0.000000 22 C 2.137958 0.000000 23 H 2.496906 1.101480 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): 1.0951335 0.6171279 0.5292955 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 443.7864561034 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000256 0.000000 -0.000095 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) = -0.949755347071E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.53D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=9.18D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000183180 -0.000000010 -0.000044217 2 6 -0.000066944 -0.000002466 -0.000055193 3 8 0.000080148 -0.000037123 -0.000016494 4 6 -0.000414279 0.000014477 -0.000107090 5 1 -0.000060739 -0.000016412 0.000010639 6 6 -0.000414277 -0.000014366 -0.000107086 7 1 -0.000060734 0.000016429 0.000010638 8 6 -0.000066941 0.000002493 -0.000055189 9 8 0.000080176 0.000037130 -0.000016495 10 6 -0.000001542 -0.000007075 -0.000034295 11 1 0.000011090 0.000001998 -0.000012032 12 1 -0.000013588 0.000002222 -0.000009119 13 6 -0.000001602 0.000007031 -0.000034319 14 1 0.000011086 -0.000002016 -0.000012039 15 1 -0.000013603 -0.000002219 -0.000009125 16 6 0.000121282 -0.000015637 0.000057181 17 1 0.000009374 -0.000001121 0.000004930 18 6 0.000222532 0.000010727 0.000157250 19 1 0.000021048 -0.000003046 0.000026310 20 6 0.000222562 -0.000010764 0.000157266 21 1 0.000021050 0.000003048 0.000026313 22 6 0.000121340 0.000015585 0.000057229 23 1 0.000009381 0.000001117 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414279 RMS 0.000095762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 7 Maximum DWI gradient std dev = 0.043589960 at pt 286 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.91831 # OF POINTS ALONG THE PATH = 83 # 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 8 0 -1.957829 0.000179 0.378939 2 6 0 -1.676141 1.136918 -0.406110 3 8 0 -1.858205 2.222063 0.113706 4 6 0 -1.196634 0.674465 -1.746808 5 1 0 -0.910434 1.380364 -2.527152 6 6 0 -1.196794 -0.674421 -1.746766 7 1 0 -0.910762 -1.380438 -2.527066 8 6 0 -1.676412 -1.136677 -0.406039 9 8 0 -1.858738 -2.221746 0.113844 10 6 0 1.282795 -0.760800 1.582706 11 1 0 0.218456 -1.124732 1.495332 12 1 0 1.663483 -1.129677 2.575010 13 6 0 1.283048 0.760917 1.582587 14 1 0 0.218814 1.125182 1.495324 15 1 0 1.664016 1.129829 2.574771 16 6 0 2.078183 1.408600 0.513027 17 1 0 2.079654 2.509925 0.531078 18 6 0 2.757237 0.723643 -0.420495 19 1 0 3.341126 1.230564 -1.202820 20 6 0 2.757099 -0.724328 -0.420307 21 1 0 3.340924 -1.231564 -1.202475 22 6 0 2.077874 -1.408913 0.513365 23 1 0 2.079130 -2.510234 0.531698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 O 2.239875 1.216920 0.000000 4 C 2.356456 1.497085 2.508835 0.000000 5 H 3.383388 2.268126 2.929311 1.090477 0.000000 6 C 2.356456 2.303928 3.505488 1.348886 2.216562 7 H 3.383388 3.379548 4.566107 2.216562 2.760802 8 C 1.409904 2.273596 3.403574 2.303928 3.379548 9 O 2.239876 3.403574 4.443808 3.505487 4.566107 10 C 3.539744 4.038815 4.573982 4.392404 5.126965 11 H 2.692206 3.509991 4.174020 3.968761 4.871373 12 H 4.383286 5.017730 5.449263 5.487559 6.241587 13 C 3.539883 3.585120 3.762981 4.152248 4.699472 14 H 2.692531 2.684481 2.725073 3.566239 4.185765 15 H 4.383555 4.476869 4.433493 5.202569 5.720156 16 C 4.276801 3.874735 4.039348 4.046015 4.263252 17 H 4.756390 4.107246 3.970365 4.392237 4.423721 18 C 4.836771 4.452623 4.881899 4.170686 4.280315 19 H 5.665222 5.080993 5.454297 4.603959 4.455565 20 C 4.836761 4.808124 5.501584 4.398662 4.724333 21 H 5.665232 5.604895 6.378935 4.951634 5.162459 22 C 4.276741 4.628101 5.369956 4.491241 5.094585 23 H 4.756317 5.318201 6.170248 5.105343 5.781938 6 7 8 9 10 6 C 0.000000 7 H 1.090477 0.000000 8 C 1.497085 2.268126 0.000000 9 O 2.508835 2.929310 1.216920 0.000000 10 C 4.152253 4.699560 3.585150 3.763131 0.000000 11 H 3.566078 4.185714 2.684377 2.725194 1.128229 12 H 5.202517 5.720209 4.476784 4.433508 1.125016 13 C 4.392540 5.127129 4.039047 4.574309 1.521717 14 H 3.969089 4.871723 3.510423 4.174522 2.167169 15 H 5.487735 6.241767 5.018042 5.449680 2.168871 16 C 4.491226 5.094574 4.628186 5.370112 2.546203 17 H 5.105267 5.781847 5.318264 6.170391 3.526833 18 C 4.398629 4.724300 4.808144 5.501642 2.896612 19 H 4.951521 5.162316 5.604854 6.378921 3.995173 20 C 4.170762 4.280434 4.452669 4.881960 2.487360 21 H 4.604079 4.455731 5.081041 5.454324 3.494960 22 C 4.046124 4.263447 3.874801 4.039460 1.481786 23 H 4.392412 4.424017 4.107324 3.970470 2.190727 11 12 13 14 15 11 H 0.000000 12 H 1.803838 0.000000 13 C 2.167174 2.168867 0.000000 14 H 2.249915 2.887418 1.128228 0.000000 15 H 2.887539 2.259506 1.125017 1.803840 0.000000 16 C 3.292610 3.296453 1.481786 2.121906 2.121329 17 H 4.195781 4.194945 2.190727 2.511973 2.500821 18 C 3.678627 3.688380 2.487361 3.205494 3.214303 19 H 4.751685 4.759960 3.494960 4.127943 4.134373 20 C 3.205418 3.214378 2.896613 3.678753 3.688255 21 H 4.127879 4.134438 3.995173 4.751836 4.759809 22 C 2.121899 2.121337 2.546203 3.292717 3.296344 23 H 2.512034 2.500764 3.526832 4.195903 4.194821 16 17 18 19 20 16 C 0.000000 17 H 1.101474 0.000000 18 C 1.342291 2.134342 0.000000 19 H 2.137955 2.496894 1.099967 0.000000 20 C 2.425164 3.438671 1.447971 2.185181 0.000000 21 H 3.392334 4.312163 2.185181 2.462128 1.099967 22 C 2.817512 3.918878 2.425164 3.392334 1.342291 23 H 3.918878 5.020159 3.438671 4.312163 2.134342 21 22 23 21 H 0.000000 22 C 2.137955 0.000000 23 H 2.496893 1.101474 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): 1.0953244 0.6143974 0.5272427 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 443.5483157437 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000261 0.000000 -0.000089 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) = -0.950371166199E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 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=1.25D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.50D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=9.06D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000174873 -0.000000008 -0.000051038 2 6 -0.000061802 -0.000002211 -0.000053313 3 8 0.000078070 -0.000037667 -0.000019697 4 6 -0.000390490 0.000014609 -0.000093390 5 1 -0.000057621 -0.000016548 0.000012670 6 6 -0.000390500 -0.000014502 -0.000093392 7 1 -0.000057618 0.000016563 0.000012668 8 6 -0.000061792 0.000002236 -0.000053311 9 8 0.000078102 0.000037680 -0.000019692 10 6 -0.000000474 -0.000006980 -0.000032078 11 1 0.000011032 0.000001953 -0.000011069 12 1 -0.000012723 0.000002189 -0.000009133 13 6 -0.000000538 0.000006934 -0.000032104 14 1 0.000011032 -0.000001973 -0.000011077 15 1 -0.000012740 -0.000002189 -0.000009143 16 6 0.000113021 -0.000015487 0.000053504 17 1 0.000008714 -0.000001112 0.000004625 18 6 0.000205733 0.000010639 0.000148287 19 1 0.000019073 -0.000003017 0.000025099 20 6 0.000205763 -0.000010672 0.000148299 21 1 0.000019077 0.000003019 0.000025102 22 6 0.000113083 0.000015435 0.000053549 23 1 0.000008722 0.000001107 0.000004632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390500 RMS 0.000089982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 27 Maximum DWI gradient std dev = 0.046779204 at pt 285 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.18364 # OF POINTS ALONG THE PATH = 84 # 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 8 0 -1.952134 0.000179 0.380195 2 6 0 -1.679665 1.136924 -0.408092 3 8 0 -1.855453 2.222058 0.113890 4 6 0 -1.216069 0.674467 -1.754376 5 1 0 -0.939243 1.380381 -2.538087 6 6 0 -1.216229 -0.674419 -1.754333 7 1 0 -0.939570 -1.380447 -2.538001 8 6 0 -1.679936 -1.136681 -0.408022 9 8 0 -1.855985 -2.221740 0.114028 10 6 0 1.282573 -0.760800 1.581352 11 1 0 0.218707 -1.124716 1.488232 12 1 0 1.657812 -1.129652 2.575742 13 6 0 1.282822 0.760915 1.581232 14 1 0 0.219059 1.125157 1.488219 15 1 0 1.658339 1.129807 2.575504 16 6 0 2.083868 1.408594 0.516105 17 1 0 2.085030 2.509917 0.533999 18 6 0 2.768387 0.723640 -0.413415 19 1 0 3.356652 1.230558 -1.192451 20 6 0 2.768251 -0.724327 -0.413226 21 1 0 3.356452 -1.231560 -1.192105 22 6 0 2.083563 -1.408909 0.516445 23 1 0 2.084511 -2.510228 0.534623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 O 2.239869 1.216915 0.000000 4 C 2.356449 1.497086 2.508837 0.000000 5 H 3.383383 2.268121 2.929308 1.090482 0.000000 6 C 2.356449 2.303931 3.505487 1.348886 2.216572 7 H 3.383383 3.379557 4.566115 2.216572 2.760829 8 C 1.409903 2.273605 3.403575 2.303931 3.379557 9 O 2.239869 3.403575 4.443798 3.505487 4.566115 10 C 3.533439 4.041546 4.571443 4.407979 5.146931 11 H 2.684340 3.509256 4.170353 3.976197 4.881353 12 H 4.373632 5.017907 5.444053 5.501269 6.260688 13 C 3.533574 3.588192 3.759893 4.168717 4.721239 14 H 2.684655 2.683522 2.719480 3.574512 4.197374 15 H 4.373894 4.477071 4.427108 5.217030 5.740995 16 C 4.276846 3.884858 4.042493 4.072297 4.297450 17 H 4.756168 4.116500 3.973255 4.416196 4.456432 18 C 4.841129 4.467214 4.889090 4.204341 4.323431 19 H 5.671883 5.097890 5.464032 4.640557 4.504209 20 C 4.841121 4.821643 5.507964 4.430588 4.763438 21 H 5.671895 5.620220 6.387257 4.985683 5.204508 22 C 4.276791 4.636585 5.372320 4.514936 5.123247 23 H 4.756101 5.325359 6.172104 5.125976 5.807020 6 7 8 9 10 6 C 0.000000 7 H 1.090482 0.000000 8 C 1.497086 2.268121 0.000000 9 O 2.508837 2.929308 1.216915 0.000000 10 C 4.168725 4.721329 3.588224 3.760044 0.000000 11 H 3.574359 4.197327 2.683425 2.719604 1.128236 12 H 5.216982 5.741050 4.476992 4.427128 1.125020 13 C 4.408109 5.147090 4.041773 4.571764 1.521714 14 H 3.976515 4.881693 3.509676 4.170843 2.167157 15 H 5.501441 6.260865 5.018214 5.444465 2.168854 16 C 4.514916 5.123230 4.636664 5.372470 2.546192 17 H 5.125892 5.806920 5.325415 6.172240 3.526822 18 C 4.430552 4.763402 4.821660 5.508019 2.896602 19 H 4.985568 5.204361 5.620175 6.387240 3.995159 20 C 4.204419 4.323551 4.467262 4.889151 2.487350 21 H 4.640681 4.504377 5.097940 5.464059 3.494947 22 C 4.072411 4.297648 3.884929 4.042607 1.481776 23 H 4.416379 4.456735 4.116585 3.973366 2.190718 11 12 13 14 15 11 H 0.000000 12 H 1.803809 0.000000 13 C 2.167162 2.168850 0.000000 14 H 2.249873 2.887366 1.128235 0.000000 15 H 2.887485 2.259459 1.125020 1.803811 0.000000 16 C 3.292646 3.296411 1.481776 2.121993 2.121302 17 H 4.195745 4.194961 2.190718 2.511960 2.500902 18 C 3.678797 3.688242 2.487350 3.205698 3.214158 19 H 4.751850 4.759825 3.494947 4.128147 4.134236 20 C 3.205624 3.214233 2.896602 3.678921 3.688119 21 H 4.128083 4.134300 3.995159 4.751998 4.759676 22 C 2.121986 2.121310 2.546192 3.292752 3.296304 23 H 2.512019 2.500845 3.526821 4.195865 4.194838 16 17 18 19 20 16 C 0.000000 17 H 1.101469 0.000000 18 C 1.342288 2.134328 0.000000 19 H 2.137953 2.496881 1.099963 0.000000 20 C 2.425158 3.438657 1.447967 2.185174 0.000000 21 H 3.392324 4.312146 2.185174 2.462118 1.099963 22 C 2.817504 3.918866 2.425158 3.392325 1.342288 23 H 3.918866 5.020145 3.438657 4.312146 2.134328 21 22 23 21 H 0.000000 22 C 2.137953 0.000000 23 H 2.496881 1.101469 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): 1.0955728 0.6116914 0.5251929 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 443.3134387274 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000265 0.000000 -0.000082 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) = -0.950947685932E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 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=1.26D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.31D-08 Max=9.06D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000166586 -0.000000007 -0.000057445 2 6 -0.000057265 -0.000001993 -0.000051693 3 8 0.000075540 -0.000038155 -0.000022851 4 6 -0.000368232 0.000014729 -0.000080830 5 1 -0.000054664 -0.000016673 0.000014543 6 6 -0.000368224 -0.000014628 -0.000080824 7 1 -0.000054658 0.000016689 0.000014543 8 6 -0.000057257 0.000002021 -0.000051685 9 8 0.000075575 0.000038170 -0.000022849 10 6 0.000001076 -0.000006835 -0.000029481 11 1 0.000010932 0.000001900 -0.000010116 12 1 -0.000011812 0.000002140 -0.000009028 13 6 0.000001012 0.000006786 -0.000029508 14 1 0.000010932 -0.000001920 -0.000010124 15 1 -0.000011830 -0.000002140 -0.000009039 16 6 0.000105586 -0.000015206 0.000050307 17 1 0.000008127 -0.000001093 0.000004357 18 6 0.000190121 0.000010448 0.000139643 19 1 0.000017261 -0.000002961 0.000023856 20 6 0.000190153 -0.000010476 0.000139653 21 1 0.000017262 0.000002963 0.000023858 22 6 0.000105646 0.000015153 0.000050349 23 1 0.000008133 0.000001088 0.000004362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368232 RMS 0.000084613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 31 Maximum DWI gradient std dev = 0.050092000 at pt 285 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.44897 # OF POINTS ALONG THE PATH = 85 # 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 8 0 -1.946373 0.000179 0.381310 2 6 0 -1.683174 1.136930 -0.410112 3 8 0 -1.852623 2.222052 0.113973 4 6 0 -1.235609 0.674470 -1.761809 5 1 0 -0.968228 1.380398 -2.548787 6 6 0 -1.235769 -0.674416 -1.761767 7 1 0 -0.968554 -1.380456 -2.548700 8 6 0 -1.683444 -1.136685 -0.410041 9 8 0 -1.853154 -2.221734 0.114112 10 6 0 1.282435 -0.760800 1.580056 11 1 0 0.219068 -1.124702 1.481273 12 1 0 1.652291 -1.129627 2.576475 13 6 0 1.282680 0.760911 1.579934 14 1 0 0.219415 1.125134 1.481254 15 1 0 1.652810 1.129784 2.576235 16 6 0 2.089533 1.408589 0.519212 17 1 0 2.090388 2.509909 0.536948 18 6 0 2.779425 0.723637 -0.406325 19 1 0 3.371990 1.230552 -1.182092 20 6 0 2.779289 -0.724327 -0.406135 21 1 0 3.371792 -1.231556 -1.181744 22 6 0 2.089232 -1.408906 0.519554 23 1 0 2.089876 -2.510222 0.537575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 O 2.239862 1.216910 0.000000 4 C 2.356441 1.497086 2.508840 0.000000 5 H 3.383377 2.268117 2.929305 1.090487 0.000000 6 C 2.356441 2.303934 3.505487 1.348886 2.216582 7 H 3.383377 3.379567 4.566123 2.216582 2.760854 8 C 1.409903 2.273614 3.403576 2.303934 3.379567 9 O 2.239862 3.403575 4.443787 3.505487 4.566123 10 C 3.527220 4.044376 4.568960 4.423641 5.166967 11 H 2.676641 3.508680 4.166794 3.983803 4.891480 12 H 4.364125 5.018197 5.438942 5.515019 6.279781 13 C 3.527350 3.591373 3.756873 4.185272 4.743067 14 H 2.676946 2.682769 2.714042 3.582967 4.209143 15 H 4.364381 4.477400 4.420842 5.231530 5.761814 16 C 4.276818 3.894966 4.045558 4.098605 4.331664 17 H 4.755882 4.125744 3.976067 4.440200 4.489175 18 C 4.845299 4.481697 4.896103 4.237953 4.366506 19 H 5.678295 5.114626 5.473522 4.677101 4.552780 20 C 4.845293 4.835067 5.514188 4.462499 4.802573 21 H 5.678309 5.635408 6.395374 5.019717 5.246607 22 C 4.276767 4.645063 5.374624 4.538683 5.151989 23 H 4.755821 5.332516 6.173910 5.146677 5.832199 6 7 8 9 10 6 C 0.000000 7 H 1.090487 0.000000 8 C 1.497086 2.268117 0.000000 9 O 2.508840 2.929305 1.216910 0.000000 10 C 4.185282 4.743158 3.591408 3.757025 0.000000 11 H 3.582822 4.209102 2.682679 2.714169 1.128243 12 H 5.231486 5.761871 4.477327 4.420868 1.125023 13 C 4.423767 5.167120 4.044597 4.569274 1.521711 14 H 3.984109 4.891808 3.509088 4.167271 2.167146 15 H 5.515187 6.279954 5.018498 5.439348 2.168838 16 C 4.538657 5.151966 4.645136 5.374768 2.546182 17 H 5.146585 5.832092 5.332565 6.174039 3.526811 18 C 4.462460 4.802533 4.835081 5.514240 2.896591 19 H 5.019598 5.246457 5.635361 6.395354 3.995145 20 C 4.238032 4.366626 4.481746 4.896163 2.487339 21 H 4.677227 4.552950 5.114679 5.473551 3.494934 22 C 4.098723 4.331865 3.895040 4.045674 1.481765 23 H 4.440391 4.489483 4.125836 3.976183 2.190709 11 12 13 14 15 11 H 0.000000 12 H 1.803779 0.000000 13 C 2.167151 2.168834 0.000000 14 H 2.249836 2.887316 1.128242 0.000000 15 H 2.887433 2.259412 1.125024 1.803781 0.000000 16 C 3.292683 3.296369 1.481765 2.122078 2.121274 17 H 4.195710 4.194976 2.190709 2.511943 2.500982 18 C 3.678968 3.688104 2.487340 3.205902 3.214013 19 H 4.752015 4.759688 3.494935 4.128348 4.134097 20 C 3.205829 3.214086 2.896591 3.679090 3.687983 21 H 4.128286 4.134160 3.995145 4.752161 4.759542 22 C 2.122071 2.121282 2.546182 3.292787 3.296263 23 H 2.512002 2.500927 3.526811 4.195828 4.194855 16 17 18 19 20 16 C 0.000000 17 H 1.101464 0.000000 18 C 1.342285 2.134315 0.000000 19 H 2.137950 2.496869 1.099960 0.000000 20 C 2.425151 3.438644 1.447964 2.185167 0.000000 21 H 3.392315 4.312129 2.185167 2.462108 1.099960 22 C 2.817495 3.918854 2.425151 3.392316 1.342285 23 H 3.918854 5.020131 3.438644 4.312130 2.134315 21 22 23 21 H 0.000000 22 C 2.137950 0.000000 23 H 2.496869 1.101464 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): 1.0958759 0.6090027 0.5231418 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 443.0808859618 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000267 0.000000 -0.000074 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) = -0.951487542078E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 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=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.30D-08 Max=9.07D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000158417 -0.000000002 -0.000063419 2 6 -0.000053227 -0.000001800 -0.000050268 3 8 0.000072683 -0.000038603 -0.000025880 4 6 -0.000347331 0.000014842 -0.000069283 5 1 -0.000051852 -0.000016790 0.000016280 6 6 -0.000347341 -0.000014743 -0.000069285 7 1 -0.000051850 0.000016803 0.000016275 8 6 -0.000053218 0.000001825 -0.000050262 9 8 0.000072727 0.000038622 -0.000025870 10 6 0.000002881 -0.000006651 -0.000026681 11 1 0.000010785 0.000001839 -0.000009191 12 1 -0.000010887 0.000002078 -0.000008830 13 6 0.000002818 0.000006600 -0.000026708 14 1 0.000010788 -0.000001859 -0.000009198 15 1 -0.000010905 -0.000002080 -0.000008843 16 6 0.000098842 -0.000014817 0.000047496 17 1 0.000007599 -0.000001066 0.000004120 18 6 0.000175654 0.000010186 0.000131340 19 1 0.000015609 -0.000002886 0.000022599 20 6 0.000175686 -0.000010211 0.000131347 21 1 0.000015612 0.000002888 0.000022600 22 6 0.000098902 0.000014763 0.000047534 23 1 0.000007608 0.000001061 0.000004127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347341 RMS 0.000079626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 37 Maximum DWI gradient std dev = 0.053548416 at pt 190 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.71430 # OF POINTS ALONG THE PATH = 86 # 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 8 0 -1.940556 0.000179 0.382277 2 6 0 -1.686675 1.136935 -0.412174 3 8 0 -1.849728 2.222047 0.113948 4 6 0 -1.255257 0.674473 -1.769110 5 1 0 -0.997387 1.380413 -2.559250 6 6 0 -1.255416 -0.674413 -1.769067 7 1 0 -0.997714 -1.380465 -2.559163 8 6 0 -1.686945 -1.136688 -0.412103 9 8 0 -1.850258 -2.221728 0.114087 10 6 0 1.282406 -0.760800 1.578837 11 1 0 0.219561 -1.124690 1.474484 12 1 0 1.646956 -1.129602 2.577222 13 6 0 1.282647 0.760908 1.578713 14 1 0 0.219901 1.125113 1.474461 15 1 0 1.647467 1.129762 2.576982 16 6 0 2.095190 1.408583 0.522357 17 1 0 2.095743 2.509901 0.539932 18 6 0 2.790344 0.723634 -0.399232 19 1 0 3.387124 1.230546 -1.171759 20 6 0 2.790211 -0.724326 -0.399041 21 1 0 3.386928 -1.231552 -1.171409 22 6 0 2.094893 -1.408903 0.522701 23 1 0 2.095237 -2.510217 0.540563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409902 0.000000 3 O 2.239855 1.216905 0.000000 4 C 2.356432 1.497086 2.508842 0.000000 5 H 3.383371 2.268112 2.929304 1.090491 0.000000 6 C 2.356432 2.303937 3.505486 1.348886 2.216592 7 H 3.383371 3.379576 4.566130 2.216592 2.760878 8 C 1.409902 2.273624 3.403576 2.303937 3.379576 9 O 2.239855 3.403576 4.443775 3.505486 4.566130 10 C 3.521126 4.047341 4.566567 4.439424 5.187100 11 H 2.669148 3.508300 4.163372 3.991613 4.901787 12 H 4.354817 5.018644 5.433974 5.528845 6.298895 13 C 3.521251 3.594705 3.753963 4.201945 4.764985 14 H 2.669441 2.682269 2.708805 3.591645 4.221112 15 H 4.355066 4.477903 4.414748 5.246104 5.782643 16 C 4.276736 3.905080 4.048568 4.124953 4.365906 17 H 4.755552 4.135001 3.978828 4.464266 4.521961 18 C 4.849285 4.496075 4.902945 4.271519 4.409529 19 H 5.684453 5.131196 5.482767 4.713570 4.601253 20 C 4.849281 4.848400 5.520263 4.494389 4.841728 21 H 5.684469 5.650453 6.403285 5.053717 5.288732 22 C 4.276691 4.653552 5.376888 4.562494 5.180821 23 H 4.755499 5.339690 6.175684 5.167460 5.857488 6 7 8 9 10 6 C 0.000000 7 H 1.090491 0.000000 8 C 1.497086 2.268112 0.000000 9 O 2.508842 2.929304 1.216905 0.000000 10 C 4.201959 4.765078 3.594743 3.754115 0.000000 11 H 3.591508 4.221076 2.682185 2.708933 1.128248 12 H 5.246064 5.782704 4.477836 4.414780 1.125027 13 C 4.439543 5.187248 4.047555 4.566874 1.521708 14 H 3.991908 4.902104 3.508693 4.163834 2.167135 15 H 5.529007 6.299064 5.018937 5.434374 2.168822 16 C 4.562462 5.180792 4.653619 5.377025 2.546171 17 H 5.167359 5.857372 5.339730 6.175806 3.526801 18 C 4.494348 4.841686 4.848411 5.520312 2.896581 19 H 5.053595 5.288579 5.650403 6.403262 3.995131 20 C 4.271599 4.409650 4.496125 4.903005 2.487329 21 H 4.713699 4.601426 5.131251 5.482797 3.494922 22 C 4.125076 4.366109 3.905158 4.048687 1.481755 23 H 4.464465 4.522277 4.135101 3.978950 2.190700 11 12 13 14 15 11 H 0.000000 12 H 1.803750 0.000000 13 C 2.167140 2.168818 0.000000 14 H 2.249803 2.887267 1.128247 0.000000 15 H 2.887382 2.259364 1.125028 1.803752 0.000000 16 C 3.292720 3.296326 1.481755 2.122161 2.121245 17 H 4.195676 4.194990 2.190700 2.511925 2.501061 18 C 3.679136 3.687967 2.487330 3.206102 3.213870 19 H 4.752178 4.759553 3.494922 4.128546 4.133959 20 C 3.206030 3.213942 2.896581 3.679256 3.687847 21 H 4.128485 4.134022 3.995131 4.752321 4.759408 22 C 2.122154 2.121253 2.546171 3.292822 3.296222 23 H 2.511982 2.501007 3.526800 4.195792 4.194871 16 17 18 19 20 16 C 0.000000 17 H 1.101458 0.000000 18 C 1.342282 2.134303 0.000000 19 H 2.137947 2.496857 1.099956 0.000000 20 C 2.425145 3.438631 1.447961 2.185160 0.000000 21 H 3.392307 4.312113 2.185160 2.462098 1.099956 22 C 2.817486 3.918842 2.425145 3.392307 1.342282 23 H 3.918842 5.020118 3.438631 4.312113 2.134302 21 22 23 21 H 0.000000 22 C 2.137947 0.000000 23 H 2.496857 1.101458 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): 1.0962319 0.6063258 0.5210860 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 442.8499189408 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000269 0.000000 -0.000065 Rot= 1.000000 0.000000 0.000005 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) = -0.951993197261E-01 A.U. after 11 cycles NFock= 10 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 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=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.42D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.29D-08 Max=9.06D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000150462 -0.000000001 -0.000068949 2 6 -0.000049606 -0.000001645 -0.000048972 3 8 0.000069638 -0.000038993 -0.000028728 4 6 -0.000327701 0.000014939 -0.000058655 5 1 -0.000049181 -0.000016896 0.000017881 6 6 -0.000327692 -0.000014846 -0.000058646 7 1 -0.000049173 0.000016909 0.000017881 8 6 -0.000049588 0.000001670 -0.000048963 9 8 0.000069680 0.000039018 -0.000028719 10 6 0.000004752 -0.000006442 -0.000023837 11 1 0.000010599 0.000001773 -0.000008311 12 1 -0.000009979 0.000002008 -0.000008568 13 6 0.000004691 0.000006388 -0.000023859 14 1 0.000010601 -0.000001793 -0.000008318 15 1 -0.000009996 -0.000002011 -0.000008580 16 6 0.000092670 -0.000014349 0.000044984 17 1 0.000007125 -0.000001033 0.000003909 18 6 0.000162291 0.000009859 0.000123402 19 1 0.000014113 -0.000002793 0.000021352 20 6 0.000162318 -0.000009882 0.000123406 21 1 0.000014114 0.000002796 0.000021352 22 6 0.000092732 0.000014296 0.000045023 23 1 0.000007133 0.000001028 0.000003915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327701 RMS 0.000074996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 41 Maximum DWI gradient std dev = 0.057158998 at pt 380 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.97963 # OF POINTS ALONG THE PATH = 87 # 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 8 0 -1.934691 0.000179 0.383091 2 6 0 -1.690176 1.136941 -0.414283 3 8 0 -1.846780 2.222041 0.113807 4 6 0 -1.275012 0.674476 -1.776278 5 1 0 -1.026718 1.380429 -2.569475 6 6 0 -1.275170 -0.674410 -1.776235 7 1 0 -1.027043 -1.380472 -2.569387 8 6 0 -1.690445 -1.136692 -0.414211 9 8 0 -1.847308 -2.221721 0.113947 10 6 0 1.282501 -0.760800 1.577708 11 1 0 0.220198 -1.124680 1.467887 12 1 0 1.641832 -1.129577 2.577997 13 6 0 1.282738 0.760905 1.577583 14 1 0 0.220532 1.125092 1.467858 15 1 0 1.642335 1.129739 2.577757 16 6 0 2.100847 1.408577 0.525544 17 1 0 2.101104 2.509893 0.542958 18 6 0 2.801144 0.723632 -0.392141 19 1 0 3.402043 1.230541 -1.161465 20 6 0 2.801012 -0.724326 -0.391949 21 1 0 3.401849 -1.231548 -1.161114 22 6 0 2.100554 -1.408900 0.525890 23 1 0 2.100605 -2.510211 0.543592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409901 0.000000 3 O 2.239847 1.216900 0.000000 4 C 2.356423 1.497086 2.508844 0.000000 5 H 3.383364 2.268108 2.929303 1.090496 0.000000 6 C 2.356423 2.303940 3.505486 1.348886 2.216601 7 H 3.383364 3.379584 4.566137 2.216601 2.760901 8 C 1.409902 2.273633 3.403576 2.303940 3.379584 9 O 2.239847 3.403576 4.443763 3.505485 4.566136 10 C 3.515184 4.050464 4.564291 4.455346 5.207348 11 H 2.661886 3.508137 4.160106 3.999652 4.912297 12 H 4.345742 5.019275 5.429180 5.542770 6.318050 13 C 3.515304 3.598215 3.751193 4.218760 4.787012 14 H 2.662167 2.682052 2.703800 3.600573 4.233307 15 H 4.345984 4.478614 4.408866 5.260779 5.803506 16 C 4.276616 3.915216 4.051544 4.151350 4.400181 17 H 4.755193 4.144287 3.981560 4.488404 4.554800 18 C 4.853092 4.510352 4.909625 4.305032 4.452493 19 H 5.690358 5.147595 5.491770 4.749952 4.649611 20 C 4.853090 4.861645 5.526196 4.526255 4.880895 21 H 5.690377 5.665353 6.410992 5.087670 5.330864 22 C 4.276575 4.662067 5.379126 4.586379 5.209747 23 H 4.755149 5.346894 6.177442 5.188335 5.882892 6 7 8 9 10 6 C 0.000000 7 H 1.090496 0.000000 8 C 1.497086 2.268108 0.000000 9 O 2.508844 2.929302 1.216900 0.000000 10 C 4.218777 4.787106 3.598255 3.751345 0.000000 11 H 3.600444 4.233275 2.681976 2.703929 1.128253 12 H 5.260743 5.803568 4.478552 4.408902 1.125031 13 C 4.455460 5.207489 4.050671 4.564590 1.521705 14 H 3.999935 4.912601 3.508516 4.160553 2.167126 15 H 5.542927 6.318214 5.019562 5.429572 2.168805 16 C 4.586340 5.209711 4.662127 5.379257 2.546161 17 H 5.188224 5.882766 5.346924 6.177554 3.526791 18 C 4.526210 4.880848 4.861652 5.526241 2.896571 19 H 5.087544 5.330707 5.665299 6.410965 3.995118 20 C 4.305114 4.452614 4.510402 4.909685 2.487319 21 H 4.750083 4.649785 5.147652 5.491801 3.494909 22 C 4.151478 4.400387 3.915298 4.051665 1.481744 23 H 4.488610 4.555122 4.144394 3.981688 2.190692 11 12 13 14 15 11 H 0.000000 12 H 1.803722 0.000000 13 C 2.167131 2.168802 0.000000 14 H 2.249772 2.887219 1.128252 0.000000 15 H 2.887333 2.259316 1.125031 1.803724 0.000000 16 C 3.292756 3.296284 1.481745 2.122240 2.121217 17 H 4.195643 4.195004 2.190692 2.511905 2.501139 18 C 3.679299 3.687833 2.487320 3.206295 3.213729 19 H 4.752335 4.759420 3.494910 4.128737 4.133825 20 C 3.206224 3.213800 2.896571 3.679417 3.687715 21 H 4.128677 4.133886 3.995118 4.752476 4.759278 22 C 2.122234 2.121224 2.546161 3.292857 3.296182 23 H 2.511961 2.501086 3.526790 4.195757 4.194887 16 17 18 19 20 16 C 0.000000 17 H 1.101453 0.000000 18 C 1.342279 2.134290 0.000000 19 H 2.137944 2.496846 1.099952 0.000000 20 C 2.425139 3.438618 1.447958 2.185153 0.000000 21 H 3.392298 4.312097 2.185153 2.462089 1.099952 22 C 2.817477 3.918830 2.425139 3.392298 1.342279 23 H 3.918830 5.020104 3.438618 4.312097 2.134290 21 22 23 21 H 0.000000 22 C 2.137944 0.000000 23 H 2.496846 1.101453 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): 1.0966398 0.6036568 0.5190234 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 442.6200170805 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000269 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000003 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) = -0.952466955272E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 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=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.40D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.28D-08 Max=9.06D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000142779 0.000000003 -0.000073990 2 6 -0.000046306 -0.000001521 -0.000047783 3 8 0.000066499 -0.000039339 -0.000031343 4 6 -0.000309201 0.000015029 -0.000048838 5 1 -0.000046632 -0.000016994 0.000019368 6 6 -0.000309207 -0.000014940 -0.000048831 7 1 -0.000046628 0.000017004 0.000019363 8 6 -0.000046293 0.000001548 -0.000047773 9 8 0.000066554 0.000039366 -0.000031330 10 6 0.000006535 -0.000006217 -0.000021072 11 1 0.000010379 0.000001704 -0.000007490 12 1 -0.000009112 0.000001934 -0.000008268 13 6 0.000006477 0.000006160 -0.000021091 14 1 0.000010381 -0.000001724 -0.000007496 15 1 -0.000009128 -0.000001938 -0.000008281 16 6 0.000086991 -0.000013836 0.000042700 17 1 0.000006689 -0.000000996 0.000003716 18 6 0.000149965 0.000009504 0.000115857 19 1 0.000012755 -0.000002693 0.000020132 20 6 0.000149995 -0.000009524 0.000115858 21 1 0.000012759 0.000002696 0.000020134 22 6 0.000087052 0.000013783 0.000042737 23 1 0.000006696 0.000000991 0.000003721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309207 RMS 0.000070700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.060944764 at pt 380 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 17.24496 # OF POINTS ALONG THE PATH = 88 # 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 8 0 -1.928782 0.000179 0.383751 2 6 0 -1.693679 1.136947 -0.416439 3 8 0 -1.843787 2.222036 0.113546 4 6 0 -1.294871 0.674479 -1.783312 5 1 0 -1.056214 1.380443 -2.579457 6 6 0 -1.295030 -0.674408 -1.783268 7 1 0 -1.056538 -1.380479 -2.579368 8 6 0 -1.693947 -1.136695 -0.416367 9 8 0 -1.844312 -2.221714 0.113687 10 6 0 1.282728 -0.760801 1.576678 11 1 0 0.220986 -1.124671 1.461492 12 1 0 1.636930 -1.129553 2.578808 13 6 0 1.282962 0.760902 1.576551 14 1 0 0.221313 1.125072 1.461459 15 1 0 1.637425 1.129717 2.578567 16 6 0 2.106507 1.408571 0.528775 17 1 0 2.106478 2.509884 0.546029 18 6 0 2.811824 0.723629 -0.385056 19 1 0 3.416743 1.230535 -1.151219 20 6 0 2.811694 -0.724326 -0.384863 21 1 0 3.416552 -1.231544 -1.150867 22 6 0 2.106219 -1.408898 0.529123 23 1 0 2.105986 -2.510206 0.546667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409900 0.000000 3 O 2.239839 1.216895 0.000000 4 C 2.356413 1.497085 2.508846 0.000000 5 H 3.383356 2.268104 2.929302 1.090500 0.000000 6 C 2.356413 2.303942 3.505485 1.348886 2.216610 7 H 3.383357 3.379593 4.566143 2.216610 2.760922 8 C 1.409900 2.273642 3.403576 2.303942 3.379592 9 O 2.239840 3.403576 4.443750 3.505485 4.566143 10 C 3.509410 4.053759 4.562145 4.471418 5.227718 11 H 2.654866 3.508202 4.157005 4.007931 4.923017 12 H 4.336919 5.020108 5.424579 5.556804 6.337255 13 C 3.509525 3.601918 3.748580 4.235725 4.809155 14 H 2.655136 2.682133 2.699044 3.609763 4.245738 15 H 4.337154 4.479550 4.403217 5.275565 5.824411 16 C 4.276465 3.925382 4.054499 4.177800 4.434490 17 H 4.754815 4.153612 3.984280 4.512618 4.587692 18 C 4.856725 4.524530 4.916150 4.338488 4.495388 19 H 5.696011 5.163824 5.500534 4.786235 4.697838 20 C 4.856725 4.874804 5.531994 4.558090 4.920061 21 H 5.696033 5.680105 6.418498 5.121564 5.372986 22 C 4.276431 4.670614 5.381350 4.610339 5.238766 23 H 4.754779 5.354134 6.179192 5.209304 5.908410 6 7 8 9 10 6 C 0.000000 7 H 1.090500 0.000000 8 C 1.497085 2.268104 0.000000 9 O 2.508846 2.929302 1.216895 0.000000 10 C 4.235745 4.809250 3.601960 3.748732 0.000000 11 H 3.609641 4.245710 2.682063 2.699173 1.128258 12 H 5.275533 5.824475 4.479493 4.403258 1.125034 13 C 4.471526 5.227852 4.053958 4.562435 1.521703 14 H 4.008202 4.923310 3.508567 4.157436 2.167117 15 H 5.556956 6.337414 5.020387 5.424962 2.168790 16 C 4.610293 5.238723 4.670666 5.381472 2.546151 17 H 5.209184 5.908274 5.354154 6.179294 3.526781 18 C 4.558042 4.920010 4.874808 5.532033 2.896561 19 H 5.121435 5.372825 5.680047 6.418467 3.995105 20 C 4.338572 4.495510 4.524581 4.916209 2.487310 21 H 4.786370 4.698014 5.163883 5.500566 3.494897 22 C 4.177933 4.434699 3.925469 4.054621 1.481734 23 H 4.512833 4.588021 4.153728 3.984414 2.190683 11 12 13 14 15 11 H 0.000000 12 H 1.803695 0.000000 13 C 2.167121 2.168786 0.000000 14 H 2.249743 2.887174 1.128257 0.000000 15 H 2.887286 2.259270 1.125035 1.803697 0.000000 16 C 3.292790 3.296242 1.481735 2.122316 2.121189 17 H 4.195610 4.195017 2.190683 2.511884 2.501215 18 C 3.679456 3.687703 2.487310 3.206481 3.213593 19 H 4.752485 4.759292 3.494898 4.128920 4.133695 20 C 3.206411 3.213663 2.896562 3.679572 3.687587 21 H 4.128860 4.133756 3.995105 4.752625 4.759152 22 C 2.122310 2.121196 2.546151 3.292889 3.296141 23 H 2.511939 2.501163 3.526780 4.195722 4.194902 16 17 18 19 20 16 C 0.000000 17 H 1.101448 0.000000 18 C 1.342276 2.134278 0.000000 19 H 2.137942 2.496834 1.099949 0.000000 20 C 2.425133 3.438605 1.447955 2.185147 0.000000 21 H 3.392289 4.312081 2.185147 2.462079 1.099949 22 C 2.817469 3.918818 2.425133 3.392290 1.342276 23 H 3.918818 5.020090 3.438605 4.312081 2.134277 21 22 23 21 H 0.000000 22 C 2.137942 0.000000 23 H 2.496834 1.101448 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): 1.0970994 0.6009937 0.5169527 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 442.3908711297 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000269 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000001 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) = -0.952910969635E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 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=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.37D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.28D-08 Max=9.05D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000135421 0.000000005 -0.000078589 2 6 -0.000043286 -0.000001426 -0.000046630 3 8 0.000063372 -0.000039638 -0.000033712 4 6 -0.000291771 0.000015105 -0.000039755 5 1 -0.000044206 -0.000017081 0.000020742 6 6 -0.000291764 -0.000015021 -0.000039748 7 1 -0.000044198 0.000017091 0.000020740 8 6 -0.000043267 0.000001446 -0.000046618 9 8 0.000063428 0.000039674 -0.000033696 10 6 0.000008128 -0.000005988 -0.000018486 11 1 0.000010138 0.000001637 -0.000006734 12 1 -0.000008304 0.000001858 -0.000007956 13 6 0.000008076 0.000005928 -0.000018502 14 1 0.000010139 -0.000001655 -0.000006741 15 1 -0.000008320 -0.000001862 -0.000007966 16 6 0.000081708 -0.000013297 0.000040580 17 1 0.000006286 -0.000000958 0.000003536 18 6 0.000138634 0.000009117 0.000108728 19 1 0.000011529 -0.000002586 0.000018960 20 6 0.000138671 -0.000009134 0.000108731 21 1 0.000011531 0.000002591 0.000018961 22 6 0.000081763 0.000013245 0.000040613 23 1 0.000006293 0.000000953 0.000003541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291771 RMS 0.000066716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.064929676 at pt 380 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 17.51029 # OF POINTS ALONG THE PATH = 89 # 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 8 0 -1.922831 0.000180 0.384254 2 6 0 -1.697186 1.136953 -0.418644 3 8 0 -1.840753 2.222030 0.113163 4 6 0 -1.314832 0.674482 -1.790208 5 1 0 -1.085868 1.380457 -2.589191 6 6 0 -1.314989 -0.674405 -1.790165 7 1 0 -1.086191 -1.380486 -2.589102 8 6 0 -1.697452 -1.136698 -0.418570 9 8 0 -1.841275 -2.221707 0.113306 10 6 0 1.283089 -0.760802 1.575748 11 1 0 0.221923 -1.124662 1.455301 12 1 0 1.632251 -1.129531 2.579658 13 6 0 1.283319 0.760898 1.575620 14 1 0 0.222244 1.125052 1.455263 15 1 0 1.632739 1.129695 2.579416 16 6 0 2.112174 1.408565 0.532052 17 1 0 2.111866 2.509875 0.549148 18 6 0 2.822385 0.723627 -0.377981 19 1 0 3.431226 1.230530 -1.141027 20 6 0 2.822257 -0.724325 -0.377787 21 1 0 3.431038 -1.231540 -1.140674 22 6 0 2.111890 -1.408895 0.532401 23 1 0 2.111382 -2.510201 0.549788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409898 0.000000 3 O 2.239831 1.216890 0.000000 4 C 2.356402 1.497085 2.508848 0.000000 5 H 3.383349 2.268100 2.929302 1.090504 0.000000 6 C 2.356403 2.303945 3.505484 1.348887 2.216619 7 H 3.383349 3.379601 4.566149 2.216619 2.760943 8 C 1.409899 2.273651 3.403576 2.303945 3.379600 9 O 2.239831 3.403575 4.443736 3.505484 4.566149 10 C 3.503808 4.057229 4.560135 4.487638 5.248207 11 H 2.648090 3.508497 4.154072 4.016449 4.933949 12 H 4.328354 5.021146 5.420176 5.570950 6.356509 13 C 3.503918 3.605816 3.746132 4.252841 4.831413 14 H 2.648348 2.682514 2.694541 3.619213 4.258404 15 H 4.328581 4.480715 4.397811 5.290464 5.845357 16 C 4.276290 3.935583 4.057440 4.204300 4.468828 17 H 4.754423 4.162981 3.986995 4.536906 4.620634 18 C 4.860190 4.538613 4.922528 4.371883 4.538207 19 H 5.701418 5.179885 5.509068 4.822416 4.745925 20 C 4.860192 4.887881 5.537661 4.589891 4.959220 21 H 5.701443 5.694714 6.425810 5.155395 5.415088 22 C 4.276261 4.679197 5.383564 4.634371 5.267873 23 H 4.754396 5.361415 6.180940 5.230366 5.934039 6 7 8 9 10 6 C 0.000000 7 H 1.090504 0.000000 8 C 1.497085 2.268100 0.000000 9 O 2.508848 2.929302 1.216890 0.000000 10 C 4.252863 4.831508 3.605860 3.746282 0.000000 11 H 3.619099 4.258380 2.682450 2.694670 1.128262 12 H 5.290436 5.845424 4.480663 4.397854 1.125037 13 C 4.487740 5.248334 4.057420 4.560415 1.521701 14 H 4.016707 4.934229 3.508846 4.154487 2.167108 15 H 5.571096 6.356662 5.021417 5.420550 2.168775 16 C 4.634318 5.267821 4.679241 5.383677 2.546142 17 H 5.230235 5.933893 5.361425 6.181032 3.526771 18 C 4.589839 4.959164 4.887881 5.537696 2.896552 19 H 5.155262 5.414922 5.694651 6.425773 3.995092 20 C 4.371968 4.538328 4.538665 4.922586 2.487301 21 H 4.822553 4.746102 5.179946 5.509100 3.494886 22 C 4.204437 4.469039 3.935673 4.057563 1.481724 23 H 4.537130 4.620969 4.163105 3.987135 2.190675 11 12 13 14 15 11 H 0.000000 12 H 1.803670 0.000000 13 C 2.167112 2.168771 0.000000 14 H 2.249715 2.887131 1.128261 0.000000 15 H 2.887241 2.259226 1.125038 1.803672 0.000000 16 C 3.292822 3.296202 1.481725 2.122389 2.121161 17 H 4.195576 4.195030 2.190675 2.511862 2.501289 18 C 3.679605 3.687578 2.487301 3.206658 3.213462 19 H 4.752628 4.759169 3.494886 4.129094 4.133572 20 C 3.206589 3.213531 2.896553 3.679719 3.687464 21 H 4.129035 4.133631 3.995092 4.752765 4.759031 22 C 2.122382 2.121169 2.546142 3.292920 3.296102 23 H 2.511917 2.501237 3.526770 4.195687 4.194917 16 17 18 19 20 16 C 0.000000 17 H 1.101443 0.000000 18 C 1.342274 2.134265 0.000000 19 H 2.137940 2.496823 1.099945 0.000000 20 C 2.425128 3.438592 1.447952 2.185140 0.000000 21 H 3.392281 4.312065 2.185140 2.462070 1.099945 22 C 2.817460 3.918806 2.425128 3.392281 1.342274 23 H 3.918806 5.020076 3.438592 4.312065 2.134265 21 22 23 21 H 0.000000 22 C 2.137940 0.000000 23 H 2.496823 1.101443 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): 1.0976115 0.5983359 0.5148736 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 442.1623562801 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000269 0.000000 -0.000035 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) = -0.953327248288E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 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=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.27D-08 Max=9.03D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000128407 0.000000009 -0.000082718 2 6 -0.000040488 -0.000001353 -0.000045535 3 8 0.000060303 -0.000039906 -0.000035798 4 6 -0.000275311 0.000015176 -0.000031335 5 1 -0.000041888 -0.000017163 0.000022019 6 6 -0.000275307 -0.000015097 -0.000031325 7 1 -0.000041882 0.000017171 0.000022015 8 6 -0.000040469 0.000001373 -0.000045521 9 8 0.000060365 0.000039943 -0.000035785 10 6 0.000009472 -0.000005768 -0.000016146 11 1 0.000009883 0.000001573 -0.000006049 12 1 -0.000007568 0.000001785 -0.000007647 13 6 0.000009423 0.000005705 -0.000016161 14 1 0.000009885 -0.000001590 -0.000006053 15 1 -0.000007581 -0.000001791 -0.000007657 16 6 0.000076787 -0.000012767 0.000038583 17 1 0.000005913 -0.000000919 0.000003367 18 6 0.000128211 0.000008745 0.000102029 19 1 0.000010418 -0.000002482 0.000017850 20 6 0.000128246 -0.000008760 0.000102032 21 1 0.000010420 0.000002486 0.000017851 22 6 0.000076842 0.000012714 0.000038612 23 1 0.000005920 0.000000914 0.000003372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275311 RMS 0.000063024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.069135800 at pt 380 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 17.77561 # OF POINTS ALONG THE PATH = 90 # 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 8 0 -1.916839 0.000180 0.384602 2 6 0 -1.700696 1.136958 -0.420895 3 8 0 -1.837681 2.222023 0.112658 4 6 0 -1.334889 0.674485 -1.796964 5 1 0 -1.115674 1.380471 -2.598673 6 6 0 -1.335046 -0.674403 -1.796919 7 1 0 -1.115994 -1.380492 -2.598582 8 6 0 -1.700960 -1.136701 -0.420821 9 8 0 -1.838201 -2.221699 0.112802 10 6 0 1.283580 -0.760804 1.574916 11 1 0 0.223005 -1.124654 1.449306 12 1 0 1.627789 -1.129509 2.580547 13 6 0 1.283806 0.760895 1.574787 14 1 0 0.223320 1.125033 1.449266 15 1 0 1.628270 1.129673 2.580304 16 6 0 2.117847 1.408559 0.535372 17 1 0 2.117270 2.509867 0.552312 18 6 0 2.832830 0.723624 -0.370916 19 1 0 3.445498 1.230525 -1.130889 20 6 0 2.832704 -0.724325 -0.370721 21 1 0 3.445314 -1.231536 -1.130535 22 6 0 2.117568 -1.408892 0.535723 23 1 0 2.116795 -2.510195 0.552955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409896 0.000000 3 O 2.239822 1.216885 0.000000 4 C 2.356392 1.497084 2.508850 0.000000 5 H 3.383341 2.268097 2.929303 1.090508 0.000000 6 C 2.356392 2.303947 3.505483 1.348888 2.216627 7 H 3.383341 3.379608 4.566155 2.216627 2.760962 8 C 1.409897 2.273659 3.403574 2.303947 3.379608 9 O 2.239823 3.403574 4.443722 3.505483 4.566154 10 C 3.498374 4.060870 4.558259 4.503999 5.268806 11 H 2.641548 3.509012 4.151301 4.025196 4.945083 12 H 4.320041 5.022383 5.415969 5.585199 6.375806 13 C 3.498478 3.609906 3.743848 4.270097 4.853776 14 H 2.641795 2.683185 2.690285 3.628914 4.271295 15 H 4.320261 4.482105 4.392644 5.305467 5.866338 16 C 4.276091 3.945818 4.060371 4.230844 4.503185 17 H 4.754018 4.172394 3.989710 4.561263 4.653618 18 C 4.863489 4.552603 4.928764 4.405214 4.580942 19 H 5.706586 5.195783 5.517378 4.858491 4.793867 20 C 4.863495 4.900878 5.543205 4.621652 4.998361 21 H 5.706614 5.709183 6.432933 5.189160 5.457161 22 C 4.276069 4.687815 5.385771 4.658470 5.297059 23 H 4.754001 5.368738 6.182688 5.251517 5.959773 6 7 8 9 10 6 C 0.000000 7 H 1.090508 0.000000 8 C 1.497084 2.268097 0.000000 9 O 2.508850 2.929303 1.216885 0.000000 10 C 4.270122 4.853870 3.609951 3.743995 0.000000 11 H 3.628805 4.271273 2.683126 2.690412 1.128266 12 H 5.305442 5.866405 4.482056 4.392689 1.125040 13 C 4.504094 5.268927 4.061053 4.558529 1.521698 14 H 4.025443 4.945350 3.509347 4.151700 2.167099 15 H 5.585339 6.375953 5.022647 5.416334 2.168760 16 C 4.658409 5.296999 4.687851 5.385875 2.546132 17 H 5.251375 5.959616 5.368736 6.182769 3.526761 18 C 4.621596 4.998301 4.900873 5.543233 2.896544 19 H 5.189022 5.456990 5.709115 6.432891 3.995080 20 C 4.405300 4.581063 4.552656 4.928821 2.487293 21 H 4.858631 4.794046 5.195847 5.517412 3.494875 22 C 4.230985 4.503399 3.945913 4.060496 1.481715 23 H 4.561496 4.653960 4.172527 3.989856 2.190667 11 12 13 14 15 11 H 0.000000 12 H 1.803648 0.000000 13 C 2.167103 2.168756 0.000000 14 H 2.249687 2.887090 1.128265 0.000000 15 H 2.887199 2.259183 1.125041 1.803650 0.000000 16 C 3.292852 3.296163 1.481715 2.122457 2.121135 17 H 4.195543 4.195043 2.190667 2.511840 2.501361 18 C 3.679746 3.687460 2.487293 3.206826 3.213338 19 H 4.752761 4.759053 3.494875 4.129257 4.133455 20 C 3.206758 3.213406 2.896544 3.679859 3.687346 21 H 4.129198 4.133514 3.995080 4.752897 4.758917 22 C 2.122451 2.121142 2.546132 3.292949 3.296064 23 H 2.511894 2.501309 3.526761 4.195653 4.194931 16 17 18 19 20 16 C 0.000000 17 H 1.101438 0.000000 18 C 1.342271 2.134253 0.000000 19 H 2.137938 2.496812 1.099941 0.000000 20 C 2.425122 3.438580 1.447949 2.185134 0.000000 21 H 3.392272 4.312049 2.185134 2.462061 1.099941 22 C 2.817451 3.918794 2.425122 3.392273 1.342271 23 H 3.918794 5.020062 3.438580 4.312049 2.134253 21 22 23 21 H 0.000000 22 C 2.137938 0.000000 23 H 2.496812 1.101438 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): 1.0981775 0.5956837 0.5127865 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 441.9344872221 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo\EXO_TS_AM1_irc_100.chk" B after Tr= -0.000269 0.000000 -0.000025 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) = -0.953717658294E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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 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=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.32D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.26D-08 Max=9.01D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.05D-09 Max=1.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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. Calling FoFJK, ICntrl= 100127 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 8 0.000121728 0.000000009 -0.000086449 2 6 -0.000037881 -0.000001295 -0.000044441 3 8 0.000057340 -0.000040145 -0.000037627 4 6 -0.000259764 0.000015239 -0.000023516 5 1 -0.000039680 -0.000017238 0.000023205 6 6 -0.000259757 -0.000015164 -0.000023506 7 1 -0.000039671 0.000017245 0.000023201 8 6 -0.000037859 0.000001315 -0.000044426 9 8 0.000057402 0.000040186 -0.000037611 10 6 0.000010542 -0.000005555 -0.000014078 11 1 0.000009626 0.000001514 -0.000005432 12 1 -0.000006904 0.000001716 -0.000007360 13 6 0.000010498 0.000005489 -0.000014088 14 1 0.000009625 -0.000001529 -0.000005434 15 1 -0.000006914 -0.000001721 -0.000007367 16 6 0.000072175 -0.000012256 0.000036668 17 1 0.000005560 -0.000000882 0.000003206 18 6 0.000118639 0.000008388 0.000095759 19 1 0.000009412 -0.000002383 0.000016812 20 6 0.000118677 -0.000008402 0.000095765 21 1 0.000009414 0.000002388 0.000016815 22 6 0.000072224 0.000012207 0.000036693 23 1 0.000005569 0.000000877 0.000003212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259764 RMS 0.000059603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.073594138 at pt 379 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 18.04094 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 -0.04495 -18.04094 2 -0.04491 -17.77561 3 -0.04487 -17.51029 4 -0.04483 -17.24496 5 -0.04478 -16.97963 6 -0.04473 -16.71430 7 -0.04467 -16.44897 8 -0.04462 -16.18364 9 -0.04456 -15.91831 10 -0.04449 -15.65298 11 -0.04442 -15.38765 12 -0.04434 -15.12233 13 -0.04426 -14.85700 14 -0.04418 -14.59167 15 -0.04409 -14.32635 16 -0.04399 -14.06102 17 -0.04388 -13.79570 18 -0.04377 -13.53037 19 -0.04365 -13.26505 20 -0.04352 -12.99972 21 -0.04338 -12.73440 22 -0.04323 -12.46908 23 -0.04307 -12.20375 24 -0.04290 -11.93843 25 -0.04272 -11.67311 26 -0.04252 -11.40778 27 -0.04232 -11.14246 28 -0.04210 -10.87713 29 -0.04186 -10.61181 30 -0.04162 -10.34649 31 -0.04136 -10.08117 32 -0.04109 -9.81585 33 -0.04080 -9.55053 34 -0.04050 -9.28521 35 -0.04019 -9.01989 36 -0.03986 -8.75458 37 -0.03951 -8.48927 38 -0.03915 -8.22396 39 -0.03877 -7.95865 40 -0.03836 -7.69334 41 -0.03794 -7.42804 42 -0.03750 -7.16274 43 -0.03702 -6.89743 44 -0.03652 -6.63213 45 -0.03598 -6.36682 46 -0.03540 -6.10152 47 -0.03479 -5.83621 48 -0.03413 -5.57090 49 -0.03341 -5.30559 50 -0.03265 -5.04028 51 -0.03182 -4.77497 52 -0.03093 -4.50966 53 -0.02997 -4.24435 54 -0.02892 -3.97905 55 -0.02778 -3.71375 56 -0.02654 -3.44844 57 -0.02518 -3.18314 58 -0.02369 -2.91783 59 -0.02204 -2.65253 60 -0.02022 -2.38723 61 -0.01821 -2.12193 62 -0.01599 -1.85665 63 -0.01357 -1.59140 64 -0.01095 -1.32617 65 -0.00817 -1.06095 66 -0.00537 -0.79574 67 -0.00277 -0.53052 68 -0.00079 -0.26531 69 0.00000 0.00000 70 -0.00093 0.26536 71 -0.00377 0.53063 72 -0.00828 0.79591 73 -0.01409 1.06118 74 -0.02087 1.32646 75 -0.02838 1.59175 76 -0.03649 1.85704 77 -0.04505 2.12234 78 -0.05393 2.38765 79 -0.06297 2.65296 80 -0.07194 2.91827 81 -0.08058 3.18358 82 -0.08856 3.44888 83 -0.09549 3.71412 84 -0.10100 3.97919 85 -0.10480 4.24353 86 -0.10699 4.50528 87 -0.10812 4.76519 88 -0.10875 5.02707 89 -0.10911 5.28879 90 -0.10932 5.55153 91 -0.10944 5.81645 92 -0.10949 6.08127 -------------------------------------------------------------------------- Total number of points: 91 Total number of gradient calculations: 92 Total number of Hessian calculations: 92 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 8 0 -1.916839 0.000180 0.384602 2 6 0 -1.700696 1.136958 -0.420895 3 8 0 -1.837681 2.222023 0.112658 4 6 0 -1.334889 0.674485 -1.796964 5 1 0 -1.115674 1.380471 -2.598673 6 6 0 -1.335046 -0.674403 -1.796919 7 1 0 -1.115994 -1.380492 -2.598582 8 6 0 -1.700960 -1.136701 -0.420821 9 8 0 -1.838201 -2.221699 0.112802 10 6 0 1.283580 -0.760804 1.574916 11 1 0 0.223005 -1.124654 1.449306 12 1 0 1.627789 -1.129509 2.580547 13 6 0 1.283806 0.760895 1.574787 14 1 0 0.223320 1.125033 1.449266 15 1 0 1.628270 1.129673 2.580304 16 6 0 2.117847 1.408559 0.535372 17 1 0 2.117270 2.509867 0.552312 18 6 0 2.832830 0.723624 -0.370916 19 1 0 3.445498 1.230525 -1.130889 20 6 0 2.832704 -0.724325 -0.370721 21 1 0 3.445314 -1.231536 -1.130535 22 6 0 2.117568 -1.408892 0.535723 23 1 0 2.116795 -2.510195 0.552955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409896 0.000000 3 O 2.239822 1.216885 0.000000 4 C 2.356392 1.497084 2.508850 0.000000 5 H 3.383341 2.268097 2.929303 1.090508 0.000000 6 C 2.356392 2.303947 3.505483 1.348888 2.216627 7 H 3.383341 3.379608 4.566155 2.216627 2.760962 8 C 1.409897 2.273659 3.403574 2.303947 3.379608 9 O 2.239823 3.403574 4.443722 3.505483 4.566154 10 C 3.498374 4.060870 4.558259 4.503999 5.268806 11 H 2.641548 3.509012 4.151301 4.025196 4.945083 12 H 4.320041 5.022383 5.415969 5.585199 6.375806 13 C 3.498478 3.609906 3.743848 4.270097 4.853776 14 H 2.641795 2.683185 2.690285 3.628914 4.271295 15 H 4.320261 4.482105 4.392644 5.305467 5.866338 16 C 4.276091 3.945818 4.060371 4.230844 4.503185 17 H 4.754018 4.172394 3.989710 4.561263 4.653618 18 C 4.863489 4.552603 4.928764 4.405214 4.580942 19 H 5.706586 5.195783 5.517378 4.858491 4.793867 20 C 4.863495 4.900878 5.543205 4.621652 4.998361 21 H 5.706614 5.709183 6.432933 5.189160 5.457161 22 C 4.276069 4.687815 5.385771 4.658470 5.297059 23 H 4.754001 5.368738 6.182688 5.251517 5.959773 6 7 8 9 10 6 C 0.000000 7 H 1.090508 0.000000 8 C 1.497084 2.268097 0.000000 9 O 2.508850 2.929303 1.216885 0.000000 10 C 4.270122 4.853870 3.609951 3.743995 0.000000 11 H 3.628805 4.271273 2.683126 2.690412 1.128266 12 H 5.305442 5.866405 4.482056 4.392689 1.125040 13 C 4.504094 5.268927 4.061053 4.558529 1.521698 14 H 4.025443 4.945350 3.509347 4.151700 2.167099 15 H 5.585339 6.375953 5.022647 5.416334 2.168760 16 C 4.658409 5.296999 4.687851 5.385875 2.546132 17 H 5.251375 5.959616 5.368736 6.182769 3.526761 18 C 4.621596 4.998301 4.900873 5.543233 2.896544 19 H 5.189022 5.456990 5.709115 6.432891 3.995080 20 C 4.405300 4.581063 4.552656 4.928821 2.487293 21 H 4.858631 4.794046 5.195847 5.517412 3.494875 22 C 4.230985 4.503399 3.945913 4.060496 1.481715 23 H 4.561496 4.653960 4.172527 3.989856 2.190667 11 12 13 14 15 11 H 0.000000 12 H 1.803648 0.000000 13 C 2.167103 2.168756 0.000000 14 H 2.249687 2.887090 1.128265 0.000000 15 H 2.887199 2.259183 1.125041 1.803650 0.000000 16 C 3.292852 3.296163 1.481715 2.122457 2.121135 17 H 4.195543 4.195043 2.190667 2.511840 2.501361 18 C 3.679746 3.687460 2.487293 3.206826 3.213338 19 H 4.752761 4.759053 3.494875 4.129257 4.133455 20 C 3.206758 3.213406 2.896544 3.679859 3.687346 21 H 4.129198 4.133514 3.995080 4.752897 4.758917 22 C 2.122451 2.121142 2.546132 3.292949 3.296064 23 H 2.511894 2.501309 3.526761 4.195653 4.194931 16 17 18 19 20 16 C 0.000000 17 H 1.101438 0.000000 18 C 1.342271 2.134253 0.000000 19 H 2.137938 2.496812 1.099941 0.000000 20 C 2.425122 3.438580 1.447949 2.185134 0.000000 21 H 3.392272 4.312049 2.185134 2.462061 1.099941 22 C 2.817451 3.918794 2.425122 3.392273 1.342271 23 H 3.918794 5.020062 3.438580 4.312049 2.134253 21 22 23 21 H 0.000000 22 C 2.137938 0.000000 23 H 2.496812 1.101438 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): 1.0981775 0.5956837 0.5127865 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.56076 -1.46358 -1.42023 -1.39336 -1.27974 Alpha occ. eigenvalues -- -1.16162 -1.16037 -0.98975 -0.88051 -0.84944 Alpha occ. eigenvalues -- -0.84015 -0.83374 -0.69344 -0.65862 -0.65295 Alpha occ. eigenvalues -- -0.63955 -0.61226 -0.60970 -0.57268 -0.57207 Alpha occ. eigenvalues -- -0.56760 -0.56392 -0.55301 -0.51578 -0.49138 Alpha occ. eigenvalues -- -0.47629 -0.45679 -0.45146 -0.44261 -0.43952 Alpha occ. eigenvalues -- -0.43201 -0.42384 -0.42086 -0.32365 Alpha virt. eigenvalues -- -0.05747 0.01321 0.03592 0.03640 0.04540 Alpha virt. eigenvalues -- 0.06478 0.07868 0.08275 0.12154 0.12791 Alpha virt. eigenvalues -- 0.13562 0.13923 0.14040 0.14738 0.15446 Alpha virt. eigenvalues -- 0.15953 0.16188 0.17276 0.17689 0.17818 Alpha virt. eigenvalues -- 0.18123 0.18775 0.19190 0.20842 0.21104 Alpha virt. eigenvalues -- 0.21148 0.21155 0.22266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.257738 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.684748 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.228645 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148407 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808750 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148407 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808750 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.684749 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.228643 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.135780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906763 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 4.135781 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906296 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.906764 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.153829 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.875072 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148696 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.874145 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148697 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.874144 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.153827 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875071 Mulliken charges: 1 1 O -0.257738 2 C 0.315252 3 O -0.228645 4 C -0.148407 5 H 0.191250 6 C -0.148407 7 H 0.191250 8 C 0.315251 9 O -0.228643 10 C -0.135780 11 H 0.093701 12 H 0.093237 13 C -0.135781 14 H 0.093704 15 H 0.093236 16 C -0.153829 17 H 0.124928 18 C -0.148696 19 H 0.125855 20 C -0.148697 21 H 0.125856 22 C -0.153827 23 H 0.124929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.257738 2 C 0.315252 3 O -0.228645 4 C 0.042843 6 C 0.042842 8 C 0.315251 9 O -0.228643 10 C 0.051159 13 C 0.051160 16 C -0.028901 18 C -0.022841 20 C -0.022841 22 C -0.028898 APT charges: 1 1 O -0.257738 2 C 0.315252 3 O -0.228645 4 C -0.148407 5 H 0.191250 6 C -0.148407 7 H 0.191250 8 C 0.315251 9 O -0.228643 10 C -0.135780 11 H 0.093701 12 H 0.093237 13 C -0.135781 14 H 0.093704 15 H 0.093236 16 C -0.153829 17 H 0.124928 18 C -0.148696 19 H 0.125855 20 C -0.148697 21 H 0.125856 22 C -0.153827 23 H 0.124929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.257738 2 C 0.315252 3 O -0.228645 4 C 0.042843 6 C 0.042842 8 C 0.315251 9 O -0.228643 10 C 0.051159 13 C 0.051160 16 C -0.028901 18 C -0.022841 20 C -0.022841 22 C -0.028898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8048 Y= -0.0002 Z= -3.9395 Tot= 4.0209 N-N= 4.419344872221D+02 E-N=-7.866505402636D+02 KE=-4.660272436540D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.234 0.007 113.753 -21.751 0.000 62.888 This type of calculation cannot be archived. THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 14:43:49 2016.