Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6216. 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 14-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endo\ endo IRC AM1 NEW.chk Default route: MaxDisk=10GB -------------------------------------------------- # irc=(maxpoints=23,calcall) am1 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=23,44=3,57=2,71=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=2,140=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=23,44=3,71=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=2,135=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=23,44=3,71=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; ---------------- endo IRC AM1 NEW ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84605 -0.69778 1.43652 C 0.84618 0.6995 1.4359 C 1.30335 1.35755 0.29636 C 1.30343 -1.35699 0.29779 H 0.34893 -1.25308 2.2464 H 0.34931 1.25564 2.24534 H 1.15352 2.44459 0.19079 H 1.15298 -2.44398 0.19283 C -1.46642 -1.13995 -0.24339 C -0.27699 -0.70401 -1.02625 C -0.27748 0.70446 -1.02622 C -1.4673 1.13929 -0.24317 O -2.15478 -0.00062 0.21848 H 0.14332 -1.34853 -1.80245 H 0.14162 1.34939 -1.80273 O -1.95018 2.21904 0.05806 O -1.94847 -2.22012 0.05763 C 2.40154 -0.76164 -0.51545 H 2.35208 -1.14519 -1.56914 H 3.37624 -1.12924 -0.08773 C 2.40128 0.76136 -0.5165 H 2.3517 1.14335 -1.57076 H 3.37596 1.12983 -0.08945 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 = 23 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 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 6 0 0.846046 -0.697784 1.436521 2 6 0 0.846177 0.699500 1.435897 3 6 0 1.303348 1.357553 0.296358 4 6 0 1.303427 -1.356985 0.297789 5 1 0 0.348925 -1.253079 2.246398 6 1 0 0.349308 1.255636 2.245345 7 1 0 1.153515 2.444587 0.190787 8 1 0 1.152981 -2.443975 0.192828 9 6 0 -1.466418 -1.139947 -0.243387 10 6 0 -0.276985 -0.704010 -1.026250 11 6 0 -0.277475 0.704463 -1.026215 12 6 0 -1.467303 1.139294 -0.243169 13 8 0 -2.154780 -0.000621 0.218479 14 1 0 0.143321 -1.348525 -1.802446 15 1 0 0.141617 1.349390 -1.802729 16 8 0 -1.950180 2.219045 0.058055 17 8 0 -1.948471 -2.220124 0.057632 18 6 0 2.401540 -0.761637 -0.515452 19 1 0 2.352076 -1.145190 -1.569141 20 1 0 3.376238 -1.129241 -0.087727 21 6 0 2.401276 0.761356 -0.516496 22 1 0 2.351704 1.143348 -1.570760 23 1 0 3.375961 1.129834 -0.089453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.394474 1.393050 0.000000 4 C 1.393002 2.394472 2.714538 0.000000 5 H 1.100628 2.171805 3.395435 2.172314 0.000000 6 H 2.171818 1.100624 2.172356 3.395454 2.508715 7 H 3.394243 2.165660 1.102378 3.806031 4.306464 8 H 2.165679 3.394228 3.805909 1.102360 2.506370 9 C 2.892246 3.398773 3.768346 2.830551 3.083391 10 C 2.706747 3.048524 2.914925 2.162674 3.376902 11 C 3.048551 2.706402 2.162112 2.915786 3.864498 12 C 3.398205 2.892209 2.831119 3.768420 3.901292 13 O 3.312796 3.313309 3.716094 3.715536 3.456826 14 H 3.377602 3.895546 3.615729 2.399355 4.055184 15 H 3.896137 3.377493 2.399136 3.617519 4.817806 16 O 4.269302 3.468008 3.374078 4.840601 4.704293 17 O 3.468167 4.270114 4.840567 3.373059 3.317213 18 C 2.496765 2.891684 2.521116 1.490521 3.475998 19 H 3.391504 3.834171 3.292968 2.151732 4.310753 20 H 2.985190 3.473749 3.260144 2.120621 3.824670 21 C 2.891731 2.496797 1.490513 2.521052 3.987941 22 H 3.834125 3.391696 2.151991 3.292723 4.932006 23 H 3.474083 2.985245 2.120479 3.260310 4.505266 6 7 8 9 10 6 H 0.000000 7 H 2.506304 0.000000 8 H 4.306488 4.888562 0.000000 9 C 3.902495 4.461103 2.958382 0.000000 10 C 3.864685 3.666220 2.560944 1.489183 0.000000 11 C 3.376352 2.560636 3.666733 2.329861 1.408473 12 C 3.083231 2.959864 4.460471 2.279241 2.329773 13 O 3.457864 4.113955 4.112410 1.408981 2.360131 14 H 4.817541 4.402405 2.490089 2.250651 1.092949 15 H 4.054483 2.489478 4.403944 3.348749 2.234860 16 O 3.316631 3.114709 5.602814 3.407010 3.538298 17 O 4.706037 5.603532 3.112458 1.220561 2.503451 18 C 3.987862 3.512294 2.211520 3.895926 2.727404 19 H 4.932073 4.173775 2.495838 4.042097 2.720539 20 H 4.504794 4.217857 2.598097 4.845169 3.795746 21 C 3.476011 2.211430 3.512197 4.318402 3.095194 22 H 4.311016 2.496383 4.173256 4.642565 3.258716 23 H 3.824622 2.597379 4.218226 5.350162 4.193398 11 12 13 14 15 11 C 0.000000 12 C 1.489272 0.000000 13 O 2.360229 1.408953 0.000000 14 H 2.234807 3.348835 3.343987 0.000000 15 H 1.092951 2.250554 3.343838 2.697916 0.000000 16 O 2.503506 1.220561 2.234841 4.535611 2.931626 17 O 3.538384 3.407006 2.234867 2.931752 4.535509 18 C 3.096361 4.319216 4.677377 2.664647 3.349742 19 H 3.260448 4.643783 4.981704 2.230331 3.341201 20 H 4.194383 5.350729 5.653292 3.666074 4.421269 21 C 2.727409 3.896594 4.677440 3.347182 2.665753 22 H 2.720612 4.043183 4.981811 3.337674 2.231759 23 H 3.795531 4.845712 5.653481 4.418888 3.666674 16 17 18 19 20 16 O 0.000000 17 O 4.439169 0.000000 18 C 5.305737 4.623657 0.000000 19 H 5.698706 4.721925 1.122417 0.000000 20 H 6.293091 5.437249 1.126107 1.801041 0.000000 21 C 4.624947 5.304634 1.522993 2.178394 2.169966 22 H 4.724020 5.697026 2.178331 2.288539 2.900641 23 H 5.438374 6.292331 2.169939 2.900612 2.259076 21 22 23 21 C 0.000000 22 H 1.122429 0.000000 23 H 1.126123 1.800987 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): 1.2577181 0.8581926 0.6510245 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 468.6282211388 Hartrees. Integral buffers will 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) = -0.515047153000E-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=9.78D-02 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=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.84D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=3.63D-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 -- -1.55277 -1.45886 -1.44116 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62923 -0.60027 -0.58564 -0.57163 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54053 -0.52975 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150305 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083459 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861252 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678845 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.207032 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206740 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678905 13 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.258666 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826717 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826721 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265274 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140031 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909906 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900615 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909894 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900636 Mulliken charges: 1 1 C -0.150375 2 C -0.150305 3 C -0.083481 4 C -0.083459 5 H 0.152717 6 H 0.152715 7 H 0.138702 8 H 0.138748 9 C 0.321155 10 C -0.207032 11 C -0.206740 12 C 0.321095 13 O -0.258666 14 H 0.173283 15 H 0.173279 16 O -0.265242 17 O -0.265274 18 C -0.140031 19 H 0.090094 20 H 0.099385 21 C -0.140039 22 H 0.090106 23 H 0.099364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002342 2 C 0.002411 3 C 0.055222 4 C 0.055289 9 C 0.321155 10 C -0.033749 11 C -0.033461 12 C 0.321095 13 O -0.258666 16 O -0.265242 17 O -0.265274 18 C 0.049448 21 C 0.049431 APT charges: 1 1 C -0.150375 2 C -0.150305 3 C -0.083481 4 C -0.083459 5 H 0.152717 6 H 0.152715 7 H 0.138702 8 H 0.138748 9 C 0.321155 10 C -0.207032 11 C -0.206740 12 C 0.321095 13 O -0.258666 14 H 0.173283 15 H 0.173279 16 O -0.265242 17 O -0.265274 18 C -0.140031 19 H 0.090094 20 H 0.099385 21 C -0.140039 22 H 0.090106 23 H 0.099364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002342 2 C 0.002411 3 C 0.055222 4 C 0.055289 9 C 0.321155 10 C -0.033749 11 C -0.033461 12 C 0.321095 13 O -0.258666 16 O -0.265242 17 O -0.265274 18 C 0.049448 21 C 0.049431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8562 Y= 0.0025 Z= -1.9279 Tot= 6.1654 N-N= 4.686282211388D+02 E-N=-8.394595262099D+02 KE=-4.711720370249D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.311 -0.008 116.031 0.810 0.003 72.234 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 6 0.000009757 0.000026552 0.000009910 2 6 0.000006286 -0.000027122 -0.000021263 3 6 0.000000893 0.000030149 0.000016626 4 6 0.000003068 0.000001885 -0.000011992 5 1 -0.000002627 -0.000004298 -0.000001298 6 1 -0.000001675 0.000005081 -0.000001459 7 1 -0.000003148 -0.000003448 0.000000159 8 1 0.000008566 -0.000004382 0.000008585 9 6 -0.000003806 0.000022027 -0.000012994 10 6 -0.000000403 -0.000000853 -0.000028404 11 6 -0.000038944 -0.000024150 -0.000001108 12 6 0.000006959 -0.000006130 -0.000009069 13 8 0.000001999 -0.000001986 0.000001449 14 1 -0.000028951 0.000004463 0.000008723 15 1 -0.000001264 -0.000008866 0.000009607 16 8 -0.000006034 0.000008208 0.000004208 17 8 -0.000009823 -0.000010777 0.000007271 18 6 -0.000008046 0.000020865 0.000018909 19 1 0.000027006 -0.000006624 -0.000008406 20 1 -0.000000920 -0.000005881 -0.000005578 21 6 0.000043678 -0.000032500 0.000014278 22 1 -0.000006836 0.000016513 0.000011403 23 1 0.000004266 0.000001274 -0.000009556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043678 RMS 0.000014477 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 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926944 -0.693007 1.428195 2 6 0 0.927072 0.694756 1.427574 3 6 0 1.372745 1.353614 0.271646 4 6 0 1.372845 -1.353025 0.273083 5 1 0 0.442326 -1.255772 2.240470 6 1 0 0.442699 1.258362 2.239405 7 1 0 1.232292 2.443338 0.177923 8 1 0 1.231750 -2.442697 0.179956 9 6 0 -1.383226 -1.139939 -0.255074 10 6 0 -0.182903 -0.710394 -1.025406 11 6 0 -0.183377 0.710884 -1.025366 12 6 0 -1.384103 1.139318 -0.254849 13 8 0 -2.071966 -0.000604 0.205659 14 1 0 0.210409 -1.342306 -1.827542 15 1 0 0.208683 1.343168 -1.827833 16 8 0 -1.868459 2.218813 0.046497 17 8 0 -1.866752 -2.219862 0.046075 18 6 0 2.484124 -0.761685 -0.526886 19 1 0 2.438296 -1.144534 -1.581223 20 1 0 3.455861 -1.130521 -0.094809 21 6 0 2.483859 0.761436 -0.527930 22 1 0 2.437931 1.142721 -1.582842 23 1 0 3.455578 1.131152 -0.096528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387763 0.000000 3 C 2.392697 1.403171 0.000000 4 C 1.403116 2.392691 2.706639 0.000000 5 H 1.100613 2.168026 3.398652 2.178516 0.000000 6 H 2.168039 1.100608 2.178562 3.398666 2.514134 7 H 3.390144 2.170790 1.102728 3.800155 4.308313 8 H 2.170811 3.390131 3.800034 1.102708 2.505533 9 C 2.893100 3.396305 3.753747 2.814299 3.094155 10 C 2.692995 3.037039 2.891802 2.125888 3.369613 11 C 3.037053 2.692634 2.125291 2.892666 3.863279 12 C 3.395732 2.893046 2.814842 3.753831 3.911383 13 O 3.311718 3.312224 3.701931 3.701393 3.469519 14 H 3.396298 3.906278 3.609100 2.400833 4.075536 15 H 3.906869 3.396203 2.400617 3.610897 4.833235 16 O 4.266388 3.470608 3.362242 4.828605 4.714445 17 O 3.470776 4.267199 4.828556 3.361239 3.328165 18 C 2.500374 2.892326 2.519386 1.491501 3.474380 19 H 3.397743 3.836619 3.287744 2.148745 4.312958 20 H 2.984356 3.470455 3.262604 2.126925 3.814525 21 C 2.892371 2.500406 1.491499 2.519309 3.987608 22 H 3.836578 3.397937 2.149006 3.287494 4.934868 23 H 3.470782 2.984406 2.126790 3.262748 4.498739 6 7 8 9 10 6 H 0.000000 7 H 2.505461 0.000000 8 H 4.308336 4.886035 0.000000 9 C 3.912579 4.457387 2.953731 0.000000 10 C 3.863466 3.660165 2.540672 1.489528 0.000000 11 C 3.369041 2.540359 3.660664 2.336350 1.421279 12 C 3.093975 2.955214 4.456745 2.279257 2.336253 13 O 3.470540 4.109956 4.108408 1.408802 2.363870 14 H 4.832959 4.404230 2.506801 2.247950 1.094271 15 H 4.074847 2.506233 4.405752 3.342688 2.239274 16 O 3.327577 3.111647 5.599892 3.406995 3.545467 17 O 4.716174 5.600616 3.109388 1.220952 2.502381 18 C 3.987527 3.512266 2.212208 3.895299 2.713704 19 H 4.934928 4.173951 2.498546 4.045086 2.714423 20 H 4.498273 4.217950 2.596915 4.841749 3.779302 21 C 3.474394 2.212112 3.512171 4.317872 3.086322 22 H 4.313224 2.499093 4.173434 4.644863 3.257844 23 H 3.814474 2.596181 4.218323 5.347618 4.182422 11 12 13 14 15 11 C 0.000000 12 C 1.489629 0.000000 13 O 2.363981 1.408774 0.000000 14 H 2.239228 3.342797 3.338159 0.000000 15 H 1.094279 2.247844 3.337989 2.685474 0.000000 16 O 2.502447 1.220950 2.234404 4.529380 2.931619 17 O 3.545562 3.406993 2.234432 2.931747 4.529255 18 C 3.087476 4.318680 4.676945 2.683022 3.361621 19 H 3.259559 4.646072 4.984374 2.250171 3.349724 20 H 4.183392 5.348181 5.650120 3.685129 4.434712 21 C 2.713696 3.895959 4.677007 3.359062 2.684135 22 H 2.714502 4.046175 4.984486 3.346206 2.251610 23 H 3.779069 4.842277 5.650303 4.432328 3.685742 16 17 18 19 20 16 O 0.000000 17 O 4.438676 0.000000 18 C 5.306328 4.624358 0.000000 19 H 5.701729 4.726295 1.122631 0.000000 20 H 6.291772 5.434769 1.125612 1.801405 0.000000 21 C 4.625644 5.305227 1.523121 2.178124 2.170687 22 H 4.728395 5.700056 2.178059 2.287255 2.901388 23 H 5.435885 6.291012 2.170659 2.901366 2.261673 21 22 23 21 C 0.000000 22 H 1.122643 0.000000 23 H 1.125627 1.801352 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): 1.2598053 0.8603134 0.6521223 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 468.8279207483 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.154843 0.000029 -0.021657 Rot= 1.000000 0.000000 -0.000052 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) = -0.523826456380E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.78D-06 Max=9.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.77D-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 6 -0.000782970 0.002714072 0.002117888 2 6 -0.000788379 -0.002712611 0.002088087 3 6 -0.007516712 -0.002154757 -0.008272080 4 6 -0.007501970 0.002180581 -0.008297377 5 1 0.000636885 -0.000107288 0.000218633 6 1 0.000637256 0.000108154 0.000217946 7 1 -0.000084592 -0.000099342 -0.000012611 8 1 -0.000073299 0.000091255 -0.000004577 9 6 0.000489102 -0.000046260 -0.000106454 10 6 0.007527126 -0.004715575 0.006860674 11 6 0.007497271 0.004695005 0.006889480 12 6 0.000504574 0.000062830 -0.000098680 13 8 0.000616280 -0.000000911 -0.001079688 14 1 -0.000937495 0.000590859 -0.000363146 15 1 -0.000910679 -0.000597605 -0.000361502 16 8 -0.000164822 -0.000258901 -0.000143338 17 8 -0.000169637 0.000255772 -0.000139361 18 6 0.000402927 -0.000046977 0.000084325 19 1 0.000218656 0.000029120 -0.000024550 20 1 -0.000121572 -0.000058236 0.000177561 21 6 0.000453598 0.000036154 0.000079594 22 1 0.000185160 -0.000019297 -0.000004719 23 1 -0.000116708 0.000053960 0.000173894 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297377 RMS 0.002803816 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 = 0.000007733 at pt 45 Maximum DWI gradient std dev = 0.028091742 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 0.25891 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925738 -0.688427 1.431448 2 6 0 0.925847 0.690180 1.430811 3 6 0 1.360299 1.349903 0.258142 4 6 0 1.360389 -1.349291 0.259533 5 1 0 0.454351 -1.258678 2.245965 6 1 0 0.454694 1.261268 2.244875 7 1 0 1.230730 2.442390 0.177572 8 1 0 1.230335 -2.441768 0.179696 9 6 0 -1.382349 -1.139922 -0.255342 10 6 0 -0.170761 -0.717453 -1.013558 11 6 0 -0.171243 0.717900 -1.013498 12 6 0 -1.383201 1.139311 -0.255110 13 8 0 -2.071217 -0.000601 0.204348 14 1 0 0.194842 -1.335309 -1.840468 15 1 0 0.193377 1.336038 -1.840651 16 8 0 -1.868710 2.218565 0.046360 17 8 0 -1.867011 -2.219613 0.045942 18 6 0 2.484840 -0.761743 -0.526777 19 1 0 2.442412 -1.143800 -1.581787 20 1 0 3.453789 -1.131788 -0.090999 21 6 0 2.484606 0.761500 -0.527804 22 1 0 2.441703 1.142106 -1.583315 23 1 0 3.453600 1.132388 -0.092847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378607 0.000000 3 C 2.391711 1.413908 0.000000 4 C 1.413876 2.391685 2.699194 0.000000 5 H 1.100377 2.164447 3.402481 2.185183 0.000000 6 H 2.164452 1.100375 2.185197 3.402481 2.519946 7 H 3.386331 2.175730 1.103090 3.794782 4.310327 8 H 2.175745 3.386311 3.794708 1.103084 2.504260 9 C 2.894197 3.394135 3.739654 2.798490 3.105496 10 C 2.679778 3.026371 2.869726 2.089115 3.362764 11 C 3.026365 2.679370 2.088568 2.870502 3.862943 12 C 3.393569 2.894089 2.799031 3.739691 3.922031 13 O 3.310682 3.311160 3.688097 3.687537 3.482736 14 H 3.414396 3.916407 3.601780 2.401812 4.095381 15 H 3.916815 3.414105 2.401423 3.603288 4.847792 16 O 4.263569 3.473070 3.350512 4.816858 4.725050 17 O 3.473270 4.264365 4.816845 3.349506 3.339493 18 C 2.504161 2.893215 2.517884 1.492610 3.472452 19 H 3.404005 3.839167 3.282508 2.145568 4.314773 20 H 2.984201 3.467847 3.265484 2.133659 3.804487 21 C 2.893273 2.504194 1.492647 2.517777 3.987085 22 H 3.838984 3.403971 2.145595 3.282132 4.937278 23 H 3.468275 2.984396 2.133639 3.265645 4.492520 6 7 8 9 10 6 H 0.000000 7 H 2.504201 0.000000 8 H 4.310343 4.884158 0.000000 9 C 3.923203 4.455172 2.951301 0.000000 10 C 3.863148 3.656170 2.521941 1.490408 0.000000 11 C 3.362148 2.521516 3.656724 2.343732 1.435353 12 C 3.105263 2.952603 4.454633 2.279234 2.343679 13 O 3.483718 4.107527 4.106110 1.408512 2.368312 14 H 4.847655 4.406423 2.525383 2.244623 1.095076 15 H 4.094557 2.524548 4.407822 3.335640 2.243547 16 O 3.338877 3.110281 5.598264 3.406906 3.553401 17 O 4.726748 5.598892 3.108181 1.221229 2.501257 18 C 3.986994 3.512175 2.212548 3.895105 2.700210 19 H 4.937481 4.174240 2.501335 4.048243 2.708012 20 H 4.491947 4.217685 2.594816 4.838936 3.762998 21 C 3.472471 2.212499 3.512076 4.317752 3.078025 22 H 4.314794 2.501583 4.173700 4.646993 3.256924 23 H 3.804602 2.594298 4.218031 5.345672 4.172004 11 12 13 14 15 11 C 0.000000 12 C 1.490498 0.000000 13 O 2.368395 1.408499 0.000000 14 H 2.243561 3.335765 3.331327 0.000000 15 H 1.095091 2.244602 3.331217 2.671347 0.000000 16 O 2.501338 1.221226 2.233981 4.521989 2.931189 17 O 3.553452 3.406916 2.234011 2.931172 4.521845 18 C 3.079126 4.318513 4.676701 2.701638 3.373092 19 H 3.258845 4.648439 4.986986 2.270498 3.357792 20 H 4.172913 5.346148 5.647344 3.704429 4.447666 21 C 2.700247 3.895772 4.676790 3.370863 2.702479 22 H 2.707790 4.048954 4.986779 3.354415 2.271300 23 H 3.762830 4.839528 5.647619 4.445584 3.704774 16 17 18 19 20 16 O 0.000000 17 O 4.438178 0.000000 18 C 5.306988 4.625148 0.000000 19 H 5.704572 4.730539 1.122859 0.000000 20 H 6.290686 5.432589 1.125033 1.801521 0.000000 21 C 4.626453 5.305920 1.523244 2.177804 2.171325 22 H 4.732258 5.702688 2.177791 2.285907 2.902054 23 H 5.433797 6.289998 2.171296 2.901806 2.264177 21 22 23 21 C 0.000000 22 H 1.122856 0.000000 23 H 1.125031 1.801535 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): 1.2616566 0.8622877 0.6531237 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 469.0061555985 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= -0.000057 -0.000001 -0.000071 Rot= 1.000000 0.000000 -0.000057 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) = -0.550966485285E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.96D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.43D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.45D-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 6 -0.001424048 0.004614002 0.003666472 2 6 -0.001433283 -0.004609423 0.003669320 3 6 -0.015490893 -0.004700025 -0.016336692 4 6 -0.015483307 0.004696253 -0.016354364 5 1 0.001304215 -0.000267062 0.000509041 6 1 0.001301823 0.000266969 0.000507985 7 1 -0.000162616 -0.000180961 -0.000039699 8 1 -0.000161075 0.000182719 -0.000039627 9 6 0.001092674 -0.000092090 -0.000130148 10 6 0.015132098 -0.008519880 0.014264791 11 6 0.015144701 0.008504421 0.014272259 12 6 0.001109120 0.000093766 -0.000124645 13 8 0.001234894 0.000003737 -0.002272349 14 1 -0.001650230 0.000963918 -0.000956912 15 1 -0.001645305 -0.000966487 -0.000958134 16 8 -0.000389109 -0.000516283 -0.000291780 17 8 -0.000397597 0.000515269 -0.000287090 18 6 0.000788824 -0.000091057 0.000092928 19 1 0.000421625 0.000084435 -0.000051460 20 1 -0.000250378 -0.000133059 0.000408751 21 6 0.000789090 0.000099517 0.000097054 22 1 0.000417057 -0.000082824 -0.000051441 23 1 -0.000248280 0.000134145 0.000405740 ------------------------------------------------------------------- Cartesian Forces: Max 0.016354364 RMS 0.005605097 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 = 0.000006857 at pt 13 Maximum DWI gradient std dev = 0.015255485 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 0.51774 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924595 -0.684598 1.434353 2 6 0 0.924698 0.686355 1.433720 3 6 0 1.347529 1.346004 0.244715 4 6 0 1.347626 -1.345395 0.246094 5 1 0 0.467023 -1.261717 2.251466 6 1 0 0.467346 1.264305 2.250366 7 1 0 1.229136 2.441101 0.177051 8 1 0 1.228746 -2.440475 0.179169 9 6 0 -1.381393 -1.139944 -0.255399 10 6 0 -0.158397 -0.724203 -1.001623 11 6 0 -0.158868 0.724641 -1.001561 12 6 0 -1.382233 1.139335 -0.255163 13 8 0 -2.070465 -0.000599 0.202912 14 1 0 0.180100 -1.327615 -1.851791 15 1 0 0.178657 1.328304 -1.851967 16 8 0 -1.868970 2.218263 0.046174 17 8 0 -1.867275 -2.219311 0.045759 18 6 0 2.485434 -0.761803 -0.526700 19 1 0 2.446586 -1.142989 -1.582350 20 1 0 3.451314 -1.133176 -0.086829 21 6 0 2.485199 0.761566 -0.527724 22 1 0 2.445847 1.141305 -1.583875 23 1 0 3.451136 1.133787 -0.088701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370953 0.000000 3 C 2.391121 1.423958 0.000000 4 C 1.423927 2.391094 2.691400 0.000000 5 H 1.100051 2.161748 3.406251 2.191798 0.000000 6 H 2.161753 1.100049 2.191810 3.406249 2.526022 7 H 3.382832 2.179687 1.103554 3.788979 4.312177 8 H 2.179701 3.382810 3.788909 1.103545 2.502820 9 C 2.894855 3.392130 3.725194 2.782311 3.117024 10 C 2.666163 3.015571 2.847267 2.052020 3.355989 11 C 3.015547 2.665741 2.051469 2.848020 3.862582 12 C 3.391556 2.894727 2.782838 3.725221 3.932935 13 O 3.309787 3.310256 3.673931 3.673376 3.496546 14 H 3.430232 3.924931 3.592557 2.400950 4.113804 15 H 3.925315 3.429929 2.400552 3.594026 4.861021 16 O 4.261179 3.475141 3.338580 4.804801 4.736077 17 O 3.475353 4.261976 4.804791 3.337582 3.351279 18 C 2.507570 2.894184 2.516497 1.494121 3.470173 19 H 3.409850 3.841786 3.277374 2.142869 4.316354 20 H 2.983207 3.465047 3.268359 2.140415 3.793434 21 C 2.894240 2.507606 1.494164 2.516377 3.986302 22 H 3.841592 3.409803 2.142883 3.276973 4.939645 23 H 3.465491 2.983430 2.140413 3.268515 4.485505 6 7 8 9 10 6 H 0.000000 7 H 2.502760 0.000000 8 H 4.312190 4.881576 0.000000 9 C 3.934096 4.452613 2.948399 0.000000 10 C 3.862791 3.651530 2.502804 1.491781 0.000000 11 C 3.355355 2.502382 3.652062 2.351171 1.448844 12 C 3.116766 2.949687 4.452066 2.279279 2.351117 13 O 3.497504 4.104868 4.103456 1.408182 2.372870 14 H 4.860890 4.406801 2.542227 2.240971 1.096117 15 H 4.112976 2.541404 4.408163 3.327918 2.247104 16 O 3.350652 3.108866 5.596192 3.406792 3.561185 17 O 4.737755 5.596824 3.106776 1.221396 2.500524 18 C 3.986212 3.511714 2.212568 3.894733 2.686412 19 H 4.939855 4.174131 2.503908 4.051448 2.701586 20 H 4.484915 4.217009 2.592217 4.835651 3.746215 21 C 3.470197 2.212519 3.511615 4.317458 3.069315 22 H 4.316364 2.504139 4.173584 4.649377 3.255952 23 H 3.793583 2.591713 4.217360 5.343312 4.161044 11 12 13 14 15 11 C 0.000000 12 C 1.491879 0.000000 13 O 2.372959 1.408171 0.000000 14 H 2.247120 3.328054 3.323826 0.000000 15 H 1.096139 2.240953 3.323712 2.655919 0.000000 16 O 2.500620 1.221393 2.233498 4.513779 2.930484 17 O 3.561234 3.406805 2.233532 2.930454 4.513621 18 C 3.070397 4.318206 4.676321 2.718561 3.383208 19 H 3.257875 4.650837 4.989586 2.289901 3.365039 20 H 4.161926 5.343764 5.644176 3.722061 4.459246 21 C 2.686443 3.895386 4.676409 3.381023 2.719365 22 H 2.701339 4.052119 4.989351 3.361689 2.290631 23 H 3.746044 4.836238 5.644462 4.457204 3.722374 16 17 18 19 20 16 O 0.000000 17 O 4.437574 0.000000 18 C 5.307523 4.625809 0.000000 19 H 5.707374 4.734829 1.123035 0.000000 20 H 6.289296 5.429977 1.124424 1.801709 0.000000 21 C 4.627106 5.306462 1.523369 2.177396 2.172053 22 H 4.736511 5.705476 2.177384 2.284294 2.902650 23 H 5.431188 6.288628 2.172023 2.902381 2.266964 21 22 23 21 C 0.000000 22 H 1.123034 0.000000 23 H 1.124422 1.801724 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): 1.2636074 0.8643438 0.6541521 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 469.2030430006 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= -0.000037 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000055 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) = -0.594707855812E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.21D-08 Max=5.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.14D-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 6 -0.001852975 0.005478924 0.004514605 2 6 -0.001862371 -0.005473682 0.004520462 3 6 -0.022457052 -0.006995619 -0.022922421 4 6 -0.022439202 0.006987571 -0.022938267 5 1 0.001912783 -0.000422021 0.000742531 6 1 0.001910110 0.000421914 0.000741267 7 1 -0.000246596 -0.000267915 -0.000095091 8 1 -0.000246515 0.000268170 -0.000096358 9 6 0.001753882 -0.000106880 0.000133042 10 6 0.021632170 -0.011258804 0.020498063 11 6 0.021653445 0.011250272 0.020501290 12 6 0.001774993 0.000108545 0.000139947 13 8 0.001747886 0.000004528 -0.003500207 14 1 -0.002140440 0.001313591 -0.001266723 15 1 -0.002138757 -0.001319143 -0.001265559 16 8 -0.000605980 -0.000794038 -0.000504198 17 8 -0.000617021 0.000791431 -0.000498205 18 6 0.000883200 -0.000099525 0.000085931 19 1 0.000640155 0.000123426 -0.000078877 20 1 -0.000409862 -0.000213999 0.000641125 21 6 0.000879648 0.000110050 0.000087599 22 1 0.000637577 -0.000122597 -0.000078861 23 1 -0.000409076 0.000215803 0.000638903 ------------------------------------------------------------------- Cartesian Forces: Max 0.022938267 RMS 0.007938349 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 = 0.000009295 at pt 28 Maximum DWI gradient std dev = 0.008998583 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 0.77658 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923564 -0.681527 1.436804 2 6 0 0.923662 0.683287 1.436174 3 6 0 1.334384 1.341867 0.231426 4 6 0 1.334494 -1.341264 0.232797 5 1 0 0.480322 -1.264912 2.256857 6 1 0 0.480629 1.267500 2.255749 7 1 0 1.227277 2.439421 0.176164 8 1 0 1.226886 -2.438793 0.178274 9 6 0 -1.380293 -1.139985 -0.255216 10 6 0 -0.145833 -0.730489 -0.989550 11 6 0 -0.146291 0.730923 -0.989486 12 6 0 -1.381120 1.139377 -0.254976 13 8 0 -2.069706 -0.000597 0.201318 14 1 0 0.166435 -1.319433 -1.861240 15 1 0 0.165000 1.320087 -1.861409 16 8 0 -1.869245 2.217905 0.045929 17 8 0 -1.867555 -2.218955 0.045517 18 6 0 2.485854 -0.761848 -0.526661 19 1 0 2.451150 -1.142166 -1.582915 20 1 0 3.448290 -1.134743 -0.082127 21 6 0 2.485617 0.761617 -0.527685 22 1 0 2.450398 1.140486 -1.584441 23 1 0 3.448116 1.135367 -0.084010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364814 0.000000 3 C 2.390781 1.433123 0.000000 4 C 1.433090 2.390754 2.683131 0.000000 5 H 1.099677 2.159988 3.409853 2.198240 0.000000 6 H 2.159993 1.099676 2.198252 3.409849 2.532413 7 H 3.379611 2.182616 1.104151 3.782628 4.313851 8 H 2.182633 3.379592 3.782562 1.104139 2.501173 9 C 2.894974 3.390181 3.710240 2.765635 3.128579 10 C 2.652019 3.004450 2.824267 2.014584 3.349155 11 C 3.004412 2.651584 2.014020 2.825006 3.861962 12 C 3.389599 2.894828 2.766144 3.710264 3.943968 13 O 3.309042 3.309504 3.659365 3.658819 3.510894 14 H 3.443437 3.931567 3.581323 2.397880 4.130402 15 H 3.931932 3.443129 2.397476 3.582764 4.872552 16 O 4.259228 3.476804 3.326424 4.792342 4.747493 17 O 3.477026 4.260026 4.792331 3.325437 3.363443 18 C 2.510457 2.895096 2.515192 1.496038 3.467450 19 H 3.415319 3.844528 3.272525 2.140881 4.317763 20 H 2.981073 3.461823 3.271163 2.147083 3.781088 21 C 2.895149 2.510494 1.496086 2.515059 3.985185 22 H 3.844330 3.415270 2.140890 3.272106 4.941934 23 H 3.462273 2.981309 2.147091 3.271309 4.477588 6 7 8 9 10 6 H 0.000000 7 H 2.501110 0.000000 8 H 4.313863 4.878214 0.000000 9 C 3.945118 4.449456 2.944859 0.000000 10 C 3.862173 3.645908 2.483239 1.493594 0.000000 11 C 3.348506 2.482820 3.646421 2.358434 1.461412 12 C 3.128300 2.946138 4.448899 2.279362 2.358374 13 O 3.511832 4.101758 4.100348 1.407806 2.377434 14 H 4.872426 4.405154 2.556783 2.236936 1.097365 15 H 4.129573 2.555983 4.406482 3.319599 2.249803 16 O 3.362808 3.107166 5.593602 3.406639 3.568668 17 O 4.749153 5.594240 3.105080 1.221491 2.500245 18 C 3.985095 3.510854 2.212257 3.894067 2.672270 19 H 4.942143 4.173726 2.506362 4.054965 2.695530 20 H 4.476991 4.215953 2.589014 4.831687 3.728882 21 C 3.467477 2.212204 3.510756 4.316895 3.060102 22 H 4.317774 2.506588 4.173174 4.652051 3.254974 23 H 3.781258 2.588507 4.216310 5.340418 4.149444 11 12 13 14 15 11 C 0.000000 12 C 1.493701 0.000000 13 O 2.377533 1.407798 0.000000 14 H 2.249825 3.319752 3.315690 0.000000 15 H 1.097390 2.236911 3.315563 2.639520 0.000000 16 O 2.500354 1.221488 2.232954 4.504892 2.929534 17 O 3.568720 3.406656 2.232991 2.929502 4.504716 18 C 3.061169 4.317633 4.675744 2.733441 3.391514 19 H 3.256889 4.653510 4.992475 2.308422 3.371458 20 H 4.150304 5.340852 5.640471 3.737636 4.469008 21 C 2.672291 3.894705 4.675829 3.389357 2.734222 22 H 2.695274 4.055614 4.992228 3.368131 2.309115 23 H 3.728702 4.832263 5.640761 4.466991 3.737930 16 17 18 19 20 16 O 0.000000 17 O 4.436860 0.000000 18 C 5.307888 4.626307 0.000000 19 H 5.710432 4.739460 1.123173 0.000000 20 H 6.287514 5.426788 1.123809 1.801862 0.000000 21 C 4.627595 5.306833 1.523465 2.176944 2.172888 22 H 4.741124 5.708531 2.176931 2.282653 2.903343 23 H 5.427992 6.286860 2.172858 2.903069 2.270110 21 22 23 21 C 0.000000 22 H 1.123172 0.000000 23 H 1.123806 1.801877 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): 1.2657404 0.8665193 0.6552243 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 469.4262292116 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= -0.000012 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000051 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) = -0.651541162873E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.41D-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 6 -0.002032903 0.005399325 0.004579556 2 6 -0.002042538 -0.005393983 0.004585888 3 6 -0.028132483 -0.009013489 -0.027736115 4 6 -0.028105901 0.009001249 -0.027751495 5 1 0.002426074 -0.000550187 0.000892354 6 1 0.002423302 0.000550094 0.000890943 7 1 -0.000359172 -0.000374784 -0.000193277 8 1 -0.000359484 0.000374837 -0.000195120 9 6 0.002511768 -0.000123915 0.000665391 10 6 0.026726268 -0.012739891 0.025413437 11 6 0.026752168 0.012734451 0.025415561 12 6 0.002537081 0.000126244 0.000673464 13 8 0.002148282 0.000005209 -0.004725661 14 1 -0.002358978 0.001608100 -0.001291267 15 1 -0.002357856 -0.001614251 -0.001290112 16 8 -0.000795189 -0.001095410 -0.000784322 17 8 -0.000808382 0.001091760 -0.000777428 18 6 0.000666916 -0.000087594 0.000028131 19 1 0.000849861 0.000146463 -0.000095689 20 1 -0.000598903 -0.000291387 0.000882366 21 6 0.000660683 0.000099131 0.000028489 22 1 0.000848120 -0.000145776 -0.000095917 23 1 -0.000598734 0.000293803 0.000880823 ------------------------------------------------------------------- Cartesian Forces: Max 0.028132483 RMS 0.009722566 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 = 0.000007988 at pt 67 Maximum DWI gradient std dev = 0.006002122 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 1.03541 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922655 -0.679124 1.438769 2 6 0 0.922748 0.680886 1.438143 3 6 0 1.320902 1.337492 0.218302 4 6 0 1.321025 -1.336895 0.219667 5 1 0 0.494141 -1.268228 2.262019 6 1 0 0.494433 1.270816 2.260902 7 1 0 1.225019 2.437341 0.174801 8 1 0 1.224626 -2.436714 0.176900 9 6 0 -1.379000 -1.140035 -0.254777 10 6 0 -0.133123 -0.736272 -0.977331 11 6 0 -0.133569 0.736705 -0.977266 12 6 0 -1.379815 1.139428 -0.254533 13 8 0 -2.068940 -0.000595 0.199553 14 1 0 0.154160 -1.310933 -1.868677 15 1 0 0.152729 1.311554 -1.868841 16 8 0 -1.869537 2.217494 0.045617 17 8 0 -1.867851 -2.218545 0.045207 18 6 0 2.486057 -0.761878 -0.526665 19 1 0 2.456126 -1.141383 -1.583461 20 1 0 3.444652 -1.136470 -0.076829 21 6 0 2.485816 0.761653 -0.527688 22 1 0 2.455365 1.139707 -1.584989 23 1 0 3.444477 1.137108 -0.078719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360010 0.000000 3 C 2.390582 1.441412 0.000000 4 C 1.441378 2.390554 2.674388 0.000000 5 H 1.099276 2.159056 3.413223 2.204462 0.000000 6 H 2.159060 1.099274 2.204475 3.413217 2.539044 7 H 3.376595 2.184613 1.104877 3.775723 4.315310 8 H 2.184633 3.376580 3.775661 1.104863 2.499337 9 C 2.894503 3.388181 3.694782 2.748451 3.139960 10 C 2.637324 2.992944 2.800755 1.976891 3.342129 11 C 2.992893 2.636877 1.976314 2.801483 3.860925 12 C 3.387591 2.894341 2.748941 3.694804 3.954940 13 O 3.308428 3.308885 3.644428 3.643893 3.525626 14 H 3.453834 3.936130 3.568042 2.392369 4.144883 15 H 3.936479 3.453522 2.391959 3.569462 4.882196 16 O 4.257653 3.478095 3.314079 4.779504 4.759167 17 O 3.478327 4.258452 4.779489 3.313106 3.375849 18 C 2.512768 2.895854 2.513945 1.498317 3.464228 19 H 3.420394 3.847337 3.268013 2.139615 4.318934 20 H 2.977696 3.458023 3.273821 2.153572 3.767371 21 C 2.895905 2.512807 1.498372 2.513798 3.983674 22 H 3.847137 3.420345 2.139623 3.267578 4.944089 23 H 3.458476 2.977940 2.153589 3.273954 4.468689 6 7 8 9 10 6 H 0.000000 7 H 2.499271 0.000000 8 H 4.315324 4.874055 0.000000 9 C 3.956082 4.445567 2.940508 0.000000 10 C 3.861137 3.639200 2.463176 1.495766 0.000000 11 C 3.341466 2.462759 3.639695 2.365426 1.472977 12 C 3.139663 2.941780 4.445001 2.279463 2.365360 13 O 3.526546 4.098086 4.096677 1.407393 2.381945 14 H 4.882072 4.401374 2.568592 2.232590 1.098755 15 H 4.144056 2.567815 4.402673 3.310843 2.251686 16 O 3.375209 3.105044 5.590414 3.406445 3.575792 17 O 4.760811 5.591057 3.102959 1.221536 2.500400 18 C 3.983583 3.509597 2.211625 3.893017 2.657792 19 H 4.944297 4.173053 2.508654 4.058767 2.689929 20 H 4.468087 4.214524 2.585252 4.826934 3.711002 21 C 3.464259 2.211568 3.509500 4.315982 3.050377 22 H 4.318949 2.508878 4.172499 4.655002 3.254046 23 H 3.767554 2.584738 4.214888 5.336881 4.137182 11 12 13 14 15 11 C 0.000000 12 C 1.495881 0.000000 13 O 2.382053 1.407388 0.000000 14 H 2.251715 3.311012 3.307072 0.000000 15 H 1.098782 2.232556 3.306932 2.622487 0.000000 16 O 2.500522 1.221534 2.232348 4.495516 2.928384 17 O 3.575848 3.406465 2.232389 2.928351 4.495322 18 C 3.051431 4.316710 4.674926 2.745942 3.397790 19 H 3.255949 4.656457 4.995673 2.325757 3.376977 20 H 4.138023 5.337300 5.636159 3.750799 4.476704 21 C 2.657804 3.893640 4.675009 3.395656 2.746703 22 H 2.689668 4.059399 4.995419 3.373671 2.326422 23 H 3.710811 4.827495 5.636450 4.474711 3.751076 16 17 18 19 20 16 O 0.000000 17 O 4.436040 0.000000 18 C 5.308046 4.626600 0.000000 19 H 5.713782 4.744430 1.123271 0.000000 20 H 6.285274 5.422958 1.123199 1.801984 0.000000 21 C 4.627878 5.306996 1.523531 2.176484 2.173823 22 H 4.746080 5.711882 2.176469 2.281090 2.904172 23 H 5.424153 6.284632 2.173792 2.903895 2.273578 21 22 23 21 C 0.000000 22 H 1.123270 0.000000 23 H 1.123196 1.801998 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): 1.2680880 0.8688321 0.6563497 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 469.6793438343 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000014 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000046 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) = -0.718220377126E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.06D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.87D-07 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.30D-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 6 -0.002026708 0.004820719 0.004086734 2 6 -0.002036691 -0.004815814 0.004092796 3 6 -0.032685889 -0.010767228 -0.031145753 4 6 -0.032652463 0.010751902 -0.031161316 5 1 0.002843089 -0.000650171 0.000965407 6 1 0.002840270 0.000650079 0.000963910 7 1 -0.000497314 -0.000490458 -0.000323290 8 1 -0.000497611 0.000490298 -0.000325424 9 6 0.003358099 -0.000134468 0.001369062 10 6 0.030613800 -0.013290832 0.029277484 11 6 0.030642809 0.013287053 0.029278393 12 6 0.003386954 0.000137653 0.001377934 13 8 0.002463858 0.000005884 -0.005914271 14 1 -0.002355991 0.001831167 -0.001120702 15 1 -0.002354902 -0.001837528 -0.001119512 16 8 -0.000949349 -0.001399863 -0.001112135 17 8 -0.000964573 0.001395512 -0.001104587 18 6 0.000202739 -0.000063104 -0.000062818 19 1 0.001044206 0.000152605 -0.000101981 20 1 -0.000805629 -0.000360003 0.001123392 21 6 0.000194235 0.000075548 -0.000063293 22 1 0.001042987 -0.000151926 -0.000102410 23 1 -0.000805926 0.000362975 0.001122379 ------------------------------------------------------------------- Cartesian Forces: Max 0.032685889 RMS 0.011073988 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 = 0.000006157 at pt 45 Maximum DWI gradient std dev = 0.004344754 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 1.29425 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921867 -0.677266 1.440260 2 6 0 0.921956 0.679030 1.439636 3 6 0 1.307139 1.332903 0.205358 4 6 0 1.307276 -1.332312 0.206717 5 1 0 0.508356 -1.271620 2.266845 6 1 0 0.508635 1.274207 2.265721 7 1 0 1.222295 2.434888 0.172919 8 1 0 1.221901 -2.434262 0.175008 9 6 0 -1.377489 -1.140086 -0.254079 10 6 0 -0.120327 -0.741569 -0.964974 11 6 0 -0.120761 0.742000 -0.964909 12 6 0 -1.378292 1.139480 -0.253832 13 8 0 -2.068165 -0.000594 0.197618 14 1 0 0.143460 -1.302283 -1.874120 15 1 0 0.142034 1.302874 -1.874279 16 8 0 -1.869838 2.217033 0.045233 17 8 0 -1.868158 -2.218085 0.044826 18 6 0 2.486017 -0.761895 -0.526708 19 1 0 2.461484 -1.140684 -1.583964 20 1 0 3.440380 -1.138325 -0.070934 21 6 0 2.485773 0.761674 -0.527732 22 1 0 2.460718 1.139011 -1.585495 23 1 0 3.440202 1.138978 -0.072828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356296 0.000000 3 C 2.390439 1.448916 0.000000 4 C 1.448880 2.390409 2.665215 0.000000 5 H 1.098859 2.158790 3.416332 2.210449 0.000000 6 H 2.158795 1.098857 2.210463 3.416324 2.545827 7 H 3.373709 2.185821 1.105723 3.768310 4.316531 8 H 2.185845 3.373698 3.768251 1.105707 2.497332 9 C 2.893445 3.386045 3.678856 2.730795 3.150995 10 C 2.622109 2.981040 2.776827 1.939043 3.334794 11 C 2.980978 2.621652 1.938450 2.777547 3.859364 12 C 3.385446 2.893266 2.731265 3.678877 3.965685 13 O 3.307920 3.308371 3.629180 3.628657 3.540575 14 H 3.461456 3.938608 3.552827 2.384376 4.157124 15 H 3.938942 3.461140 2.383959 3.554228 4.889900 16 O 4.256370 3.479070 3.301592 4.766338 4.770961 17 O 3.479310 4.257171 4.766319 3.300633 3.388360 18 C 2.514496 2.896387 2.512738 1.500906 3.460478 19 H 3.425070 3.850151 3.263866 2.139031 4.319790 20 H 2.973077 3.453557 3.276281 2.159828 3.752299 21 C 2.896437 2.514536 1.500967 2.512579 3.981724 22 H 3.849950 3.425023 2.139040 3.263417 4.946047 23 H 3.454011 2.973325 2.159851 3.276400 4.458786 6 7 8 9 10 6 H 0.000000 7 H 2.497261 0.000000 8 H 4.316546 4.869150 0.000000 9 C 3.966820 4.440905 2.935274 0.000000 10 C 3.859577 3.631434 2.442610 1.498213 0.000000 11 C 3.334119 2.442196 3.631913 2.372107 1.483569 12 C 3.150681 2.936537 4.440331 2.279566 2.372033 13 O 3.541478 4.093813 4.092406 1.406949 2.386364 14 H 4.889778 4.395532 2.577467 2.228032 1.100241 15 H 4.156298 2.576711 4.396803 3.301825 2.252869 16 O 3.387716 3.102427 5.586612 3.406206 3.582545 17 O 4.772591 5.587259 3.100346 1.221550 2.500941 18 C 3.981634 3.507976 2.210703 3.891533 2.643014 19 H 4.946250 4.172163 2.510755 4.062795 2.684807 20 H 4.458183 4.212744 2.581005 4.821349 3.692609 21 C 3.460512 2.210641 3.507880 4.314669 3.040178 22 H 4.319811 2.510978 4.171608 4.658195 3.253217 23 H 3.752491 2.580482 4.213113 5.332647 4.124288 11 12 13 14 15 11 C 0.000000 12 C 1.498334 0.000000 13 O 2.386482 1.406947 0.000000 14 H 2.252903 3.302010 3.298147 0.000000 15 H 1.100270 2.227990 3.297994 2.605157 0.000000 16 O 2.501076 1.221548 2.231686 4.485852 2.927088 17 O 3.582606 3.406231 2.231730 2.927055 4.485643 18 C 3.041219 4.315388 4.673842 2.755923 3.401981 19 H 3.255106 4.659643 4.999155 2.341695 3.381583 20 H 4.125110 5.333052 5.631218 3.761388 4.482252 21 C 2.643015 3.892141 4.673921 3.399869 2.756664 22 H 2.684544 4.063413 4.998896 3.378299 2.342337 23 H 3.692405 4.821893 5.631507 4.480280 3.761648 16 17 18 19 20 16 O 0.000000 17 O 4.435119 0.000000 18 C 5.307976 4.626660 0.000000 19 H 5.717420 4.749689 1.123332 0.000000 20 H 6.282542 5.418474 1.122603 1.802083 0.000000 21 C 4.627927 5.306930 1.523569 2.176048 2.174841 22 H 4.751328 5.715523 2.176031 2.279695 2.905148 23 H 5.419656 6.281911 2.174809 2.904872 2.277303 21 22 23 21 C 0.000000 22 H 1.123331 0.000000 23 H 1.122600 1.802096 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): 1.2706575 0.8712870 0.6575313 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 469.9633776412 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000039 0.000000 0.000070 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) = -0.792376523057E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.24D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.42D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-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 6 -0.001907594 0.004091546 0.003283541 2 6 -0.001917961 -0.004087394 0.003289199 3 6 -0.036342665 -0.012268832 -0.033577943 4 6 -0.036304632 0.012251518 -0.033594750 5 1 0.003177142 -0.000725825 0.000977628 6 1 0.003174304 0.000725712 0.000976096 7 1 -0.000649397 -0.000603563 -0.000468484 8 1 -0.000649452 0.000603191 -0.000470746 9 6 0.004256806 -0.000133767 0.002157103 10 6 0.033570412 -0.013300995 0.032367933 11 6 0.033600854 0.013297581 0.032366841 12 6 0.004288524 0.000137847 0.002166416 13 8 0.002725273 0.000006550 -0.007042759 14 1 -0.002202662 0.001987005 -0.000842705 15 1 -0.002201404 -0.001993363 -0.000841489 16 8 -0.001063863 -0.001692817 -0.001467639 17 8 -0.001081085 0.001688011 -0.001459621 18 6 -0.000430034 -0.000033096 -0.000165192 19 1 0.001218499 0.000143852 -0.000098362 20 1 -0.001018779 -0.000417140 0.001355349 21 6 -0.000440470 0.000046452 -0.000166225 22 1 0.001217631 -0.000143099 -0.000098960 23 1 -0.001019446 0.000420624 0.001354767 ------------------------------------------------------------------- Cartesian Forces: Max 0.036342665 RMS 0.012117713 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 = 0.000004517 at pt 45 Maximum DWI gradient std dev = 0.003251261 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 1.55310 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921195 -0.675832 1.441309 2 6 0 0.921280 0.677597 1.440686 3 6 0 1.293157 1.328133 0.192594 4 6 0 1.293308 -1.327549 0.193946 5 1 0 0.522861 -1.275050 2.271263 6 1 0 0.523128 1.277637 2.270132 7 1 0 1.219092 2.432110 0.170531 8 1 0 1.218698 -2.431486 0.172610 9 6 0 -1.375752 -1.140133 -0.253134 10 6 0 -0.107500 -0.746427 -0.952493 11 6 0 -0.107923 0.746857 -0.952429 12 6 0 -1.376543 1.139529 -0.252884 13 8 0 -2.067378 -0.000592 0.195520 14 1 0 0.134387 -1.293620 -1.877707 15 1 0 0.132966 1.294184 -1.877861 16 8 0 -1.870144 2.216526 0.044776 17 8 0 -1.868469 -2.217579 0.044371 18 6 0 2.485726 -0.761899 -0.526786 19 1 0 2.467175 -1.140100 -1.584401 20 1 0 3.435484 -1.140272 -0.064475 21 6 0 2.485478 0.761684 -0.527811 22 1 0 2.466406 1.138431 -1.585934 23 1 0 3.435303 1.140942 -0.066370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353428 0.000000 3 C 2.390297 1.455756 0.000000 4 C 1.455719 2.390267 2.655683 0.000000 5 H 1.098434 2.159033 3.419179 2.216211 0.000000 6 H 2.159038 1.098432 2.216226 3.419169 2.552687 7 H 3.370893 2.186391 1.106679 3.760465 4.317505 8 H 2.186419 3.370886 3.760409 1.106661 2.495171 9 C 2.891830 3.383715 3.662524 2.712727 3.161569 10 C 2.606431 2.968761 2.752611 1.901128 3.327071 11 C 2.968688 2.605965 1.900521 2.753323 3.857226 12 C 3.383108 2.891635 2.713175 3.662545 3.976084 13 O 3.307493 3.307938 3.613684 3.613174 3.555600 14 H 3.466496 3.939116 3.535885 2.374025 4.167159 15 H 3.939436 3.466176 2.373601 3.537268 4.895735 16 O 4.255304 3.479787 3.289006 4.752909 4.782763 17 O 3.480035 4.256106 4.752886 3.288063 3.400863 18 C 2.515663 2.896651 2.511566 1.503754 3.456189 19 H 3.429361 3.852916 3.260093 2.139069 4.320268 20 H 2.967278 3.448388 3.278517 2.165819 3.735935 21 C 2.896698 2.515704 1.503821 2.511393 3.979317 22 H 3.852716 3.429317 2.139080 3.259630 4.947750 23 H 3.448840 2.967528 2.165847 3.278621 4.447906 6 7 8 9 10 6 H 0.000000 7 H 2.495095 0.000000 8 H 4.317523 4.863597 0.000000 9 C 3.977213 4.435496 2.929168 0.000000 10 C 3.857439 3.622724 2.421586 1.500856 0.000000 11 C 3.326387 2.421174 3.623189 2.378473 1.493285 12 C 3.161239 2.930421 4.434914 2.279661 2.378393 13 O 3.556488 4.088954 4.087550 1.406481 2.390674 14 H 4.895615 4.387816 2.583460 2.223357 1.101794 15 H 4.166335 2.582723 4.389061 3.292699 2.253492 16 O 3.400216 3.099301 5.582231 3.405926 3.588948 17 O 4.784379 5.582881 3.097224 1.221544 2.501806 18 C 3.979227 3.506039 2.209533 3.889596 2.627982 19 H 4.947948 4.171113 2.512659 4.066984 2.680156 20 H 4.447302 4.210646 2.576351 4.814934 3.673749 21 C 3.456228 2.209466 3.505945 4.312940 3.029569 22 H 4.320295 2.512880 4.170558 4.661586 3.252527 23 H 3.736134 2.575817 4.211020 5.327704 4.110819 11 12 13 14 15 11 C 0.000000 12 C 1.500984 0.000000 13 O 2.390801 1.406482 0.000000 14 H 2.253531 3.292897 3.289066 0.000000 15 H 1.101825 2.223306 3.288900 2.587804 0.000000 16 O 2.501953 1.221542 2.230972 4.476071 2.925696 17 O 3.589013 3.405954 2.231019 2.925665 4.475846 18 C 3.030599 4.313649 4.672480 2.763423 3.404168 19 H 3.254401 4.663026 5.002875 2.356161 3.385320 20 H 4.111624 5.328095 5.625652 3.769426 4.485707 21 C 2.627974 3.890187 4.672554 3.402076 2.764146 22 H 2.679893 4.067589 5.002614 3.382058 2.356782 23 H 3.673534 4.815460 5.625938 4.483757 3.769670 16 17 18 19 20 16 O 0.000000 17 O 4.434105 0.000000 18 C 5.307664 4.626471 0.000000 19 H 5.721319 4.755172 1.123356 0.000000 20 H 6.279309 5.413349 1.122025 1.802165 0.000000 21 C 4.627727 5.306623 1.523583 2.175661 2.175920 22 H 4.756802 5.719426 2.175642 2.278532 2.906276 23 H 5.414518 6.278688 2.175886 2.906001 2.281215 21 22 23 21 C 0.000000 22 H 1.123355 0.000000 23 H 1.122021 1.802177 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): 1.2734384 0.8738799 0.6587678 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 470.2773853387 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000062 0.000000 0.000099 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) = -0.872325413983E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.70D-07 Max=9.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.08D-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 6 -0.001724954 0.003388165 0.002342677 2 6 -0.001735664 -0.003384923 0.002348105 3 6 -0.039246462 -0.013516304 -0.035303304 4 6 -0.039206762 0.013498325 -0.035323073 5 1 0.003442924 -0.000782073 0.000944668 6 1 0.003440075 0.000781917 0.000943151 7 1 -0.000804062 -0.000706536 -0.000614919 8 1 -0.000803763 0.000705995 -0.000617221 9 6 0.005167125 -0.000122939 0.002968745 10 6 0.035779354 -0.013031222 0.034847621 11 6 0.035808919 0.013026716 0.034842999 12 6 0.005201057 0.000127871 0.002978152 13 8 0.002957346 0.000007192 -0.008098043 14 1 -0.001960807 0.002087692 -0.000519788 15 1 -0.001959328 -0.002093934 -0.000518621 16 8 -0.001137338 -0.001966331 -0.001835109 17 8 -0.001156558 0.001961240 -0.001826763 18 6 -0.001163829 -0.000001779 -0.000264698 19 1 0.001370321 0.000123389 -0.000085840 20 1 -0.001230252 -0.000462219 0.001572084 21 6 -0.001175822 0.000016096 -0.000266086 22 1 0.001369680 -0.000122505 -0.000086579 23 1 -0.001231199 0.000466167 0.001571842 ------------------------------------------------------------------- Cartesian Forces: Max 0.039246462 RMS 0.012927493 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 = 0.000003656 at pt 29 Maximum DWI gradient std dev = 0.002483165 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 1.81195 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920630 -0.674717 1.441960 2 6 0 0.920712 0.676483 1.441340 3 6 0 1.279013 1.323222 0.180006 4 6 0 1.279179 -1.322644 0.181350 5 1 0 0.537592 -1.278498 2.275234 6 1 0 0.537847 1.281084 2.274097 7 1 0 1.215425 2.429062 0.167676 8 1 0 1.215033 -2.428439 0.169745 9 6 0 -1.373792 -1.140173 -0.251956 10 6 0 -0.094689 -0.750909 -0.939905 11 6 0 -0.095101 0.751337 -0.939843 12 6 0 -1.374571 1.139571 -0.251702 13 8 0 -2.066574 -0.000590 0.193266 14 1 0 0.126876 -1.285029 -1.879644 15 1 0 0.125461 1.285567 -1.879794 16 8 0 -1.870448 2.215976 0.044246 17 8 0 -1.868777 -2.217031 0.043844 18 6 0 2.485182 -0.761892 -0.526894 19 1 0 2.473152 -1.139652 -1.584750 20 1 0 3.429983 -1.142282 -0.057489 21 6 0 2.484930 0.761682 -0.527919 22 1 0 2.472381 1.137987 -1.586286 23 1 0 3.429798 1.142969 -0.059385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351200 0.000000 3 C 2.390132 1.462059 0.000000 4 C 1.462021 2.390101 2.645867 0.000000 5 H 1.098005 2.159656 3.421789 2.221768 0.000000 6 H 2.159660 1.098003 2.221783 3.421778 2.559583 7 H 3.368107 2.186460 1.107735 3.752273 4.318247 8 H 2.186492 3.368104 3.752221 1.107715 2.492865 9 C 2.889702 3.381159 3.645858 2.694309 3.171627 10 C 2.590359 2.956148 2.728237 1.863224 3.318923 11 C 2.956066 2.589886 1.862607 2.728940 3.854511 12 C 3.380545 2.889492 2.694737 3.645878 3.986080 13 O 3.307125 3.307566 3.598000 3.597503 3.570620 14 H 3.469233 3.937847 3.517463 2.361548 4.175134 15 H 3.938154 3.468910 2.361117 3.518827 4.899851 16 O 4.254389 3.480299 3.276361 4.739280 4.794509 17 O 3.480554 4.255193 4.739253 3.275433 3.413292 18 C 2.516308 2.896625 2.510428 1.506817 3.451364 19 H 3.433287 3.855598 3.256698 2.139665 4.320318 20 H 2.960374 3.442505 3.280516 2.171528 3.718343 21 C 2.896670 2.516350 1.506890 2.510242 3.976446 22 H 3.855399 3.433247 2.139679 3.256221 4.949156 23 H 3.442955 2.960625 2.171560 3.280605 4.436080 6 7 8 9 10 6 H 0.000000 7 H 2.492784 0.000000 8 H 4.318268 4.857502 0.000000 9 C 3.987204 4.429398 2.922238 0.000000 10 C 3.854724 3.613218 2.400167 1.503631 0.000000 11 C 3.318232 2.399758 3.613670 2.384544 1.502245 12 C 3.171282 2.923481 4.428811 2.279744 2.384457 13 O 3.571492 4.083549 4.082150 1.405994 2.394866 14 H 4.899734 4.378462 2.586787 2.218638 1.103397 15 H 4.174313 2.586065 4.379683 3.283570 2.253684 16 O 3.412644 3.095682 5.577324 3.405604 3.595035 17 O 4.796111 5.577976 3.093612 1.221528 2.502932 18 C 3.976357 3.503840 2.208159 3.887206 2.612744 19 H 4.949350 4.169963 2.514376 4.071279 2.675958 20 H 4.435476 4.208262 2.571350 4.807710 3.654469 21 C 3.451406 2.208088 3.503747 4.310793 3.018624 22 H 4.320353 2.514597 4.169408 4.665136 3.252012 23 H 3.718547 2.570805 4.208639 5.322058 4.096840 11 12 13 14 15 11 C 0.000000 12 C 1.503764 0.000000 13 O 2.395002 1.405998 0.000000 14 H 2.253727 3.283781 3.279932 0.000000 15 H 1.103430 2.218579 3.279755 2.570596 0.000000 16 O 2.503089 1.221527 2.230210 4.466284 2.924251 17 O 3.595104 3.405637 2.230261 2.924220 4.466046 18 C 3.019644 4.311494 4.670834 2.768612 3.404513 19 H 3.253870 4.666567 5.006786 2.369200 3.388273 20 H 4.097629 5.322435 5.619473 3.775069 4.487217 21 C 2.612728 3.887781 4.670904 3.402441 2.769316 22 H 2.675696 4.071873 5.006523 3.385034 2.369801 23 H 3.654244 4.808218 5.619756 4.485289 3.775297 16 17 18 19 20 16 O 0.000000 17 O 4.433008 0.000000 18 C 5.307109 4.626028 0.000000 19 H 5.725446 4.760821 1.123346 0.000000 20 H 6.275573 5.407608 1.121467 1.802238 0.000000 21 C 4.627273 5.306073 1.523574 2.175339 2.177042 22 H 4.762442 5.723559 2.175320 2.277640 2.907551 23 H 5.408760 6.274963 2.177007 2.907279 2.285252 21 22 23 21 C 0.000000 22 H 1.123345 0.000000 23 H 1.121464 1.802249 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): 1.2764103 0.8766017 0.6600559 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 470.6194235496 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000081 0.000000 0.000124 Rot= 1.000000 0.000000 -0.000026 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) = -0.956701572907E-01 A.U. after 12 cycles NFock= 11 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.92D-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 6 -0.001504625 0.002772677 0.001367751 2 6 -0.001515541 -0.002770385 0.001373315 3 6 -0.041425475 -0.014483338 -0.036422369 4 6 -0.041388006 0.014466437 -0.036447570 5 1 0.003651878 -0.000823003 0.000879094 6 1 0.003649012 0.000822771 0.000877647 7 1 -0.000952340 -0.000794033 -0.000752848 8 1 -0.000951654 0.000793410 -0.000755154 9 6 0.006051864 -0.000105608 0.003764397 10 6 0.037294733 -0.012607038 0.036752482 11 6 0.037320253 0.012599664 0.036742043 12 6 0.006087324 0.000111243 0.003773495 13 8 0.003176027 0.000007787 -0.009072027 14 1 -0.001675830 0.002145238 -0.000192036 15 1 -0.001674162 -0.002151337 -0.000191051 16 8 -0.001171168 -0.002215533 -0.002202431 17 8 -0.001192440 0.002210284 -0.002193899 18 6 -0.001946981 0.000028859 -0.000353272 19 1 0.001498553 0.000094323 -0.000065495 20 1 -0.001434131 -0.000495598 0.001769555 21 6 -0.001960066 -0.000013511 -0.000354843 22 1 0.001498029 -0.000093257 -0.000066346 23 1 -0.001435254 0.000499949 0.001769560 ------------------------------------------------------------------- Cartesian Forces: Max 0.041425475 RMS 0.013522707 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 = 0.000003714 at pt 19 Maximum DWI gradient std dev = 0.001958533 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 2.07080 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920166 -0.673842 1.442259 2 6 0 0.920243 0.675608 1.441641 3 6 0 1.264758 1.318209 0.167586 4 6 0 1.264935 -1.317636 0.168921 5 1 0 0.552544 -1.281961 2.278749 6 1 0 0.552788 1.284546 2.277606 7 1 0 1.211317 2.425795 0.164397 8 1 0 1.210929 -2.425175 0.166457 9 6 0 -1.371611 -1.140206 -0.250557 10 6 0 -0.081933 -0.755071 -0.927224 11 6 0 -0.082338 0.755495 -0.927167 12 6 0 -1.372378 1.139606 -0.250300 13 8 0 -2.065744 -0.000588 0.190856 14 1 0 0.120791 -1.276539 -1.880156 15 1 0 0.119384 1.277053 -1.880303 16 8 0 -1.870744 2.215386 0.043644 17 8 0 -1.869080 -2.216443 0.043243 18 6 0 2.484390 -0.761875 -0.527025 19 1 0 2.479386 -1.139351 -1.584995 20 1 0 3.423887 -1.144334 -0.049997 21 6 0 2.484133 0.761670 -0.528050 22 1 0 2.478613 1.137690 -1.586535 23 1 0 3.423697 1.145040 -0.051892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349450 0.000000 3 C 2.389937 1.467938 0.000000 4 C 1.467899 2.389907 2.635845 0.000000 5 H 1.097575 2.160563 3.424199 2.227139 0.000000 6 H 2.160568 1.097573 2.227155 3.424187 2.566508 7 H 3.365331 2.186145 1.108880 3.743818 4.318788 8 H 2.186180 3.365331 3.743771 1.108858 2.490419 9 C 2.887103 3.378360 3.628924 2.675596 3.181173 10 C 2.573956 2.943250 2.703825 1.825395 3.310353 11 C 2.943161 2.573481 1.824773 2.704519 3.851260 12 C 3.377737 2.886879 2.676007 3.628940 3.995674 13 O 3.306802 3.307238 3.582179 3.581692 3.585617 14 H 3.469969 3.935014 3.497802 2.347226 4.181260 15 H 3.935310 3.469644 2.346791 3.499145 4.902438 16 O 4.253580 3.480650 3.263689 4.725508 4.806191 17 O 3.480913 4.254386 4.725480 3.262774 3.425640 18 C 2.516471 2.896301 2.509330 1.510060 3.445996 19 H 3.436878 3.858177 3.253684 2.140770 4.319904 20 H 2.952424 3.435900 3.282270 2.176932 3.699541 21 C 2.896344 2.516514 1.510139 2.509129 3.973108 22 H 3.857978 3.436842 2.140788 3.253193 4.950240 23 H 3.436348 2.952675 2.176965 3.282344 4.423318 6 7 8 9 10 6 H 0.000000 7 H 2.490334 0.000000 8 H 4.318811 4.850971 0.000000 9 C 3.996792 4.422677 2.914543 0.000000 10 C 3.851472 3.603060 2.378420 1.506478 0.000000 11 C 3.309660 2.378016 3.603501 2.390337 1.510566 12 C 3.180814 2.915774 4.422084 2.279812 2.390245 13 O 3.586475 4.077642 4.076249 1.405488 2.398927 14 H 4.902322 4.367691 2.587738 2.213921 1.105037 15 H 4.180443 2.587031 4.368889 3.274489 2.253534 16 O 3.424990 3.091595 5.571948 3.405245 3.600839 17 O 4.807779 5.572603 3.089532 1.221507 2.504258 18 C 3.973019 3.501431 2.206623 3.884368 2.597349 19 H 4.950428 4.168769 2.515931 4.075647 2.672207 20 H 4.422714 4.205622 2.566045 4.799692 3.634808 21 C 3.446041 2.206548 3.501339 4.308236 3.007414 22 H 4.319948 2.516151 4.168214 4.668819 3.251712 23 H 3.699749 2.565490 4.206002 5.315712 4.082410 11 12 13 14 15 11 C 0.000000 12 C 1.506616 0.000000 13 O 2.399070 1.405495 0.000000 14 H 2.253578 3.274712 3.270792 0.000000 15 H 1.105071 2.213855 3.270604 2.553592 0.000000 16 O 2.504427 1.221506 2.229403 4.456542 2.922782 17 O 3.600911 3.405282 2.229457 2.922751 4.456291 18 C 3.008425 4.308929 4.668900 2.771722 3.403211 19 H 3.253553 4.670240 5.010851 2.380947 3.390549 20 H 4.083184 5.316076 5.612683 3.778545 4.486968 21 C 2.597327 3.884927 4.668966 3.401157 2.772408 22 H 2.671948 4.076230 5.010586 3.387334 2.381529 23 H 3.634574 4.800180 5.612962 4.485061 3.778756 16 17 18 19 20 16 O 0.000000 17 O 4.431830 0.000000 18 C 5.306312 4.625329 0.000000 19 H 5.729778 4.766596 1.123305 0.000000 20 H 6.271333 5.401260 1.120931 1.802311 0.000000 21 C 4.626562 5.305280 1.523546 2.175094 2.178194 22 H 4.768209 5.727898 2.175073 2.277041 2.908974 23 H 5.402395 6.270734 2.178158 2.908705 2.289375 21 22 23 21 C 0.000000 22 H 1.123303 0.000000 23 H 1.120928 1.802322 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): 1.2795498 0.8794431 0.6613916 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 470.9873664410 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000098 0.000000 0.000145 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) = -0.104413381965 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=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=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.28D-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 6 -0.001255833 0.002252192 0.000418947 2 6 -0.001266743 -0.002250834 0.000425138 3 6 -0.042797655 -0.015113988 -0.036902144 4 6 -0.042767266 0.015100391 -0.036935855 5 1 0.003810950 -0.000851040 0.000790338 6 1 0.003808061 0.000850698 0.000789029 7 1 -0.001087325 -0.000861042 -0.000875644 8 1 -0.001086285 0.000860470 -0.000877965 9 6 0.006876865 -0.000085989 0.004517631 10 6 0.038051421 -0.012055724 0.038010417 11 6 0.038068959 0.012043351 0.037991272 12 6 0.006913165 0.000092108 0.004525963 13 8 0.003387731 0.000008281 -0.009956459 14 1 -0.001378436 0.002168056 0.000115232 15 1 -0.001376665 -0.002174052 0.000115858 16 8 -0.001168505 -0.002436014 -0.002559676 17 8 -0.001191889 0.002430683 -0.002551084 18 6 -0.002739692 0.000057855 -0.000425728 19 1 0.001602218 0.000059145 -0.000038047 20 1 -0.001625167 -0.000517417 0.001944459 21 6 -0.002753290 -0.000041370 -0.000427295 22 1 0.001601705 -0.000057851 -0.000038979 23 1 -0.001626324 0.000522089 0.001944593 ------------------------------------------------------------------- Cartesian Forces: Max 0.042797655 RMS 0.013878943 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 = 0.000004308 at pt 28 Maximum DWI gradient std dev = 0.001619621 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 2.32966 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919797 -0.673145 1.442246 2 6 0 0.919871 0.674912 1.441630 3 6 0 1.250430 1.313131 0.155332 4 6 0 1.250616 -1.312563 0.156653 5 1 0 0.567784 -1.285454 2.281821 6 1 0 0.568016 1.288037 2.280673 7 1 0 1.206782 2.422359 0.160727 8 1 0 1.206398 -2.421741 0.162777 9 6 0 -1.369207 -1.140233 -0.248941 10 6 0 -0.069275 -0.758959 -0.914461 11 6 0 -0.069676 0.759379 -0.914413 12 6 0 -1.369961 1.139635 -0.248682 13 8 0 -2.064876 -0.000586 0.188278 14 1 0 0.115963 -1.268131 -1.879461 15 1 0 0.114562 1.268621 -1.879607 16 8 0 -1.871032 2.214756 0.042964 17 8 0 -1.869373 -2.215813 0.042565 18 6 0 2.483350 -0.761849 -0.527174 19 1 0 2.485876 -1.139203 -1.585118 20 1 0 3.417178 -1.146417 -0.041985 21 6 0 2.483088 0.761650 -0.528200 22 1 0 2.485100 1.137548 -1.586662 23 1 0 3.416983 1.147141 -0.043880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348058 0.000000 3 C 2.389720 1.473484 0.000000 4 C 1.473446 2.389689 2.625695 0.000000 5 H 1.097142 2.161694 3.426457 2.232338 0.000000 6 H 2.161700 1.097140 2.232352 3.426444 2.573491 7 H 3.362558 2.185543 1.110099 3.735181 4.319170 8 H 2.185581 3.362562 3.735139 1.110076 2.487835 9 C 2.884063 3.375301 3.611777 2.656628 3.190264 10 C 2.557283 2.930113 2.679485 1.787701 3.301403 11 C 2.930020 2.556809 1.787086 2.680166 3.847546 12 C 3.374670 2.883826 2.657025 3.611785 4.004917 13 O 3.306515 3.306947 3.566258 3.565777 3.600654 14 H 3.468990 3.930818 3.477112 2.331345 4.185775 15 H 3.931102 3.468663 2.330912 3.478431 4.903692 16 O 4.252844 3.480879 3.251012 4.711643 4.817860 17 O 3.481149 4.253652 4.711618 3.250109 3.437961 18 C 2.516184 2.895676 2.508276 1.513453 3.440059 19 H 3.440167 3.860646 3.251067 2.142356 4.318991 20 H 2.943440 3.428541 3.283764 2.181984 3.679463 21 C 2.895717 2.516228 1.513537 2.508062 3.969288 22 H 3.860449 3.440135 2.142378 3.250560 4.950980 23 H 3.428987 2.943690 2.182015 3.283825 4.409574 6 7 8 9 10 6 H 0.000000 7 H 2.487746 0.000000 8 H 4.319197 4.844100 0.000000 9 C 4.006030 4.415383 2.906117 0.000000 10 C 3.847754 3.592372 2.356402 1.509340 0.000000 11 C 3.300712 2.356008 3.592801 2.395862 1.518338 12 C 3.189893 2.907336 4.414784 2.279868 2.395768 13 O 3.601498 4.071261 4.069874 1.404960 2.402829 14 H 4.903576 4.355682 2.586619 2.209226 1.106704 15 H 4.184964 2.585926 4.356858 3.265458 2.253083 16 O 3.437311 3.087054 5.566150 3.404848 3.606379 17 O 4.819435 5.566806 3.085000 1.221481 2.505729 18 C 3.969199 3.498859 2.204967 3.881080 2.581840 19 H 4.951163 4.167587 2.517360 4.080077 2.668926 20 H 4.408971 4.202749 2.560454 4.790860 3.614788 21 C 3.440109 2.204888 3.498766 4.305267 2.995999 22 H 4.319044 2.517579 4.167032 4.672630 3.251681 23 H 3.679676 2.559890 4.203131 5.308648 4.067570 11 12 13 14 15 11 C 0.000000 12 C 1.509481 0.000000 13 O 2.402976 1.404971 0.000000 14 H 2.253126 3.265693 3.261637 0.000000 15 H 1.106739 2.209155 3.261439 2.536753 0.000000 16 O 2.505908 1.221480 2.228549 4.446838 2.921306 17 O 3.606450 3.404889 2.228607 2.921275 4.446575 18 C 2.997003 4.305950 4.666664 2.772998 3.400447 19 H 3.253507 4.674040 5.015050 2.391599 3.392267 20 H 4.068333 5.308998 5.605253 3.780099 4.485146 21 C 2.581815 3.881623 4.666725 3.398411 2.773668 22 H 2.668673 4.080649 5.014783 3.389076 2.392164 23 H 3.614551 4.791330 5.605529 4.483261 3.780296 16 17 18 19 20 16 O 0.000000 17 O 4.430570 0.000000 18 C 5.305268 4.624372 0.000000 19 H 5.734312 4.772488 1.123231 0.000000 20 H 6.266566 5.394291 1.120417 1.802397 0.000000 21 C 4.625592 5.304242 1.523500 2.174932 2.179369 22 H 4.774091 5.732439 2.174909 2.276752 2.910548 23 H 5.395410 6.265980 2.179332 2.910283 2.293559 21 22 23 21 C 0.000000 22 H 1.123230 0.000000 23 H 1.120415 1.802408 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): 1.2828357 0.8823969 0.6627724 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 471.3795010904 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000113 0.000000 0.000163 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) = -0.113299957590 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-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 6 -0.000976745 0.001813413 -0.000465775 2 6 -0.000987320 -0.001812912 -0.000458340 3 6 -0.043189594 -0.015323164 -0.036615357 4 6 -0.043171674 0.015315460 -0.036660816 5 1 0.003922412 -0.000866677 0.000685468 6 1 0.003919495 0.000866174 0.000684396 7 1 -0.001203110 -0.000901552 -0.000978257 8 1 -0.001201804 0.000901202 -0.000980635 9 6 0.007607256 -0.000068337 0.005208157 10 6 0.037889132 -0.011341747 0.038465141 11 6 0.037894426 0.011322047 0.038434270 12 6 0.007643638 0.000074619 0.005215153 13 8 0.003589078 0.000008623 -0.010738789 14 1 -0.001088688 0.002159804 0.000384722 15 1 -0.001086935 -0.002165793 0.000384780 16 8 -0.001133288 -0.002621949 -0.002897413 17 8 -0.001158880 0.002616574 -0.002888905 18 6 -0.003508460 0.000084342 -0.000476817 19 1 0.001679537 0.000019625 -0.000003887 20 1 -0.001797278 -0.000526879 0.002092911 21 6 -0.003521829 -0.000066581 -0.000478173 22 1 0.001678916 -0.000018062 -0.000004870 23 1 -0.001798285 0.000531770 0.002093037 ------------------------------------------------------------------- Cartesian Forces: Max 0.043189594 RMS 0.013939545 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= -0.0026743162 Current lowest Hessian eigenvalue = 0.0002624257 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005293 at pt 28 Maximum DWI gradient std dev = 0.001435943 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 2.58853 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919525 -0.672584 1.441949 2 6 0 0.919596 0.674351 1.441336 3 6 0 1.236067 1.308033 0.143242 4 6 0 1.236255 -1.307465 0.144546 5 1 0 0.583466 -1.289006 2.284477 6 1 0 0.583687 1.291587 2.283325 7 1 0 1.201805 2.418798 0.156674 8 1 0 1.201427 -2.418180 0.158715 9 6 0 -1.366564 -1.140255 -0.247097 10 6 0 -0.056765 -0.762601 -0.901625 11 6 0 -0.057166 0.763013 -0.901589 12 6 0 -1.367307 1.139659 -0.246836 13 8 0 -2.063956 -0.000583 0.185503 14 1 0 0.112212 -1.259745 -1.877747 15 1 0 0.110817 1.260211 -1.877894 16 8 0 -1.871308 2.214080 0.042199 17 8 0 -1.869657 -2.215139 0.041802 18 6 0 2.482054 -0.761815 -0.527337 19 1 0 2.492658 -1.139221 -1.585098 20 1 0 3.409800 -1.148524 -0.033389 21 6 0 2.481788 0.761622 -0.528363 22 1 0 2.491879 1.137572 -1.586646 23 1 0 3.409602 1.149268 -0.035284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346935 0.000000 3 C 2.389494 1.478768 0.000000 4 C 1.478731 2.389463 2.615498 0.000000 5 H 1.096707 2.163017 3.428613 2.237360 0.000000 6 H 2.163023 1.096705 2.237370 3.428599 2.580594 7 H 3.359800 2.184741 1.111375 3.726442 4.319456 8 H 2.184781 3.359806 3.726406 1.111351 2.485111 9 C 2.880590 3.371962 3.594463 2.637425 3.199002 10 C 2.540391 2.916775 2.655313 1.750215 3.292150 11 C 2.916682 2.539926 1.749620 2.655978 3.843464 12 C 3.371323 2.880340 2.637814 3.594458 4.013910 13 O 3.306267 3.306695 3.550269 3.549790 3.615878 14 H 3.466540 3.925418 3.455565 2.314178 4.188920 15 H 3.925693 3.466215 2.313756 3.456854 4.903799 16 O 4.252162 3.481020 3.238350 4.697734 4.829632 17 O 3.481296 4.252972 4.697717 3.237455 3.450380 18 C 2.515461 2.894740 2.507275 1.516962 3.433492 19 H 3.443183 3.863013 3.248881 2.144417 4.317530 20 H 2.933361 3.420351 3.284964 2.186600 3.657923 21 C 2.894778 2.515507 1.517050 2.507046 3.964943 22 H 3.862816 3.443156 2.144443 3.248357 4.951356 23 H 3.420796 2.933613 2.186627 3.285014 4.394716 6 7 8 9 10 6 H 0.000000 7 H 2.485019 0.000000 8 H 4.319484 4.836979 0.000000 9 C 4.015018 4.407540 2.896956 0.000000 10 C 3.843667 3.581243 2.334162 1.512151 0.000000 11 C 3.291468 2.333786 3.581660 2.401106 1.525614 12 C 3.198620 2.898164 4.406936 2.279914 2.401013 13 O 3.616707 4.064411 4.063031 1.404404 2.406519 14 H 4.903683 4.342553 2.583707 2.204558 1.108386 15 H 4.188119 2.583031 4.343705 3.256439 2.252322 16 O 3.449730 3.082052 5.559956 3.404412 3.611648 17 O 4.831195 5.560616 3.080008 1.221450 2.507289 18 C 3.964856 3.496170 2.203229 3.877320 2.566261 19 H 4.951535 4.166482 2.518710 4.084586 2.666183 20 H 4.394113 4.199661 2.554572 4.781150 3.594418 21 C 3.433547 2.203149 3.496076 4.301867 2.984432 22 H 4.317592 2.518928 4.165925 4.676588 3.251999 23 H 3.658142 2.554001 4.200043 5.300806 4.052344 11 12 13 14 15 11 C 0.000000 12 C 1.512293 0.000000 13 O 2.406668 1.404418 0.000000 14 H 2.252359 3.256683 3.252413 0.000000 15 H 1.108421 2.204481 3.252207 2.519956 0.000000 16 O 2.507477 1.221450 2.227641 4.437117 2.919836 17 O 3.611716 3.404458 2.227702 2.919803 4.436842 18 C 2.985432 4.302541 4.664099 2.772669 3.396374 19 H 3.253810 4.677987 5.019387 2.401394 3.393548 20 H 4.053098 5.301140 5.597114 3.779962 4.481907 21 C 2.566240 3.877847 4.664156 3.394356 2.773324 22 H 2.665939 4.085145 5.019118 3.390381 2.401941 23 H 3.594185 4.781601 5.597387 4.480045 3.780146 16 17 18 19 20 16 O 0.000000 17 O 4.429219 0.000000 18 C 5.303969 4.623143 0.000000 19 H 5.739070 4.778514 1.123123 0.000000 20 H 6.261224 5.386649 1.119929 1.802509 0.000000 21 C 4.624351 5.302949 1.523438 2.174859 2.180565 22 H 4.780106 5.737204 2.174834 2.276794 2.912288 23 H 5.387750 6.260651 2.180528 2.912025 2.297793 21 22 23 21 C 0.000000 22 H 1.123122 0.000000 23 H 1.119927 1.802519 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): 1.2862520 0.8854609 0.6641983 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 471.7949317033 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000127 0.000000 0.000181 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) = -0.122125420120 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.81D-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 6 -0.000657428 0.001438454 -0.001256560 2 6 -0.000667239 -0.001438693 -0.001247196 3 6 -0.042361632 -0.015001960 -0.035374820 4 6 -0.042361174 0.015002738 -0.035434573 5 1 0.003983738 -0.000868234 0.000570091 6 1 0.003980796 0.000867507 0.000569381 7 1 -0.001293548 -0.000908048 -0.001055713 8 1 -0.001292101 0.000908112 -0.001058213 9 6 0.008202282 -0.000057031 0.005815907 10 6 0.036581895 -0.010393641 0.037899778 11 6 0.036571280 0.010364459 0.037854839 12 6 0.008237895 0.000063055 0.005820912 13 8 0.003766178 0.000008762 -0.011398128 14 1 -0.000820063 0.002119283 0.000602502 15 1 -0.000818465 -0.002125404 0.000601773 16 8 -0.001069762 -0.002764420 -0.003205073 17 8 -0.001097694 0.002758988 -0.003196797 18 6 -0.004220471 0.000106731 -0.000499184 19 1 0.001727179 -0.000023009 0.000036930 20 1 -0.001942325 -0.000521718 0.002209170 21 6 -0.004232717 -0.000087513 -0.000500076 22 1 0.001726327 0.000024884 0.000035925 23 1 -0.001942951 0.000526700 0.002209124 ------------------------------------------------------------------- Cartesian Forces: Max 0.042361632 RMS 0.013626530 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 = 0.000006529 at pt 19 Maximum DWI gradient std dev = 0.001401027 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 2.84740 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919365 -0.672125 1.441386 2 6 0 0.919433 0.673892 1.440776 3 6 0 1.221703 1.302962 0.131328 4 6 0 1.221888 -1.302393 0.132609 5 1 0 0.599857 -1.292667 2.286754 6 1 0 0.600066 1.295244 2.285599 7 1 0 1.196340 2.415162 0.152217 8 1 0 1.195967 -2.414542 0.154247 9 6 0 -1.363648 -1.140276 -0.244993 10 6 0 -0.044473 -0.766001 -0.888722 11 6 0 -0.044881 0.766400 -0.888703 12 6 0 -1.364379 1.139682 -0.244730 13 8 0 -2.062962 -0.000581 0.182474 14 1 0 0.109366 -1.251281 -1.875174 15 1 0 0.107977 1.251721 -1.875326 16 8 0 -1.871575 2.213350 0.041331 17 8 0 -1.869931 -2.214410 0.040937 18 6 0 2.480477 -0.761773 -0.527507 19 1 0 2.499814 -1.139422 -1.584903 20 1 0 3.401641 -1.150654 -0.024074 21 6 0 2.480208 0.761587 -0.528533 22 1 0 2.499032 1.137782 -1.586455 23 1 0 3.401442 1.151418 -0.025970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346018 0.000000 3 C 2.389274 1.483830 0.000000 4 C 1.483797 2.389243 2.605355 0.000000 5 H 1.096268 2.164523 3.430721 2.242177 0.000000 6 H 2.164530 1.096266 2.242181 3.430707 2.587912 7 H 3.357084 2.183823 1.112685 3.717694 4.319726 8 H 2.183862 3.357091 3.717664 1.112662 2.482244 9 C 2.876663 3.368305 3.577020 2.617989 3.207541 10 C 2.523330 2.903268 2.631408 1.713039 3.282709 11 C 2.903178 2.522882 1.712483 2.632050 3.839137 12 C 3.367658 2.876402 2.618377 3.576995 4.022805 13 O 3.306071 3.306496 3.534242 3.533757 3.631540 14 H 3.462815 3.918932 3.433293 2.295977 4.190935 15 H 3.919198 3.462496 2.295577 3.434545 4.902935 16 O 4.251526 3.481107 3.225721 4.683834 4.841700 17 O 3.481390 4.252340 4.683832 3.224830 3.463114 18 C 2.514288 2.893464 2.506333 1.520549 3.426170 19 H 3.445955 3.865287 3.247192 2.146975 4.315442 20 H 2.922029 3.411175 3.285804 2.190638 3.634568 21 C 2.893500 2.514337 1.520637 2.506090 3.959989 22 H 3.865091 3.445933 2.147005 3.246648 4.951332 23 H 3.411620 2.922285 2.190655 3.285847 4.378484 6 7 8 9 10 6 H 0.000000 7 H 2.482152 0.000000 8 H 4.319755 4.829705 0.000000 9 C 4.023907 4.399142 2.887002 0.000000 10 C 3.839332 3.569728 2.311745 1.514824 0.000000 11 C 3.282046 2.311397 3.570132 2.406019 1.532401 12 C 3.207150 2.888199 4.398530 2.279958 2.405931 13 O 3.632356 4.057065 4.055690 1.403806 2.409901 14 H 4.902816 4.328352 2.579230 2.199905 1.110068 15 H 4.190148 2.578576 4.329478 3.247355 2.251184 16 O 3.462465 3.076545 5.553373 3.403935 3.616605 17 O 4.843250 5.554038 3.074513 1.221410 2.508875 18 C 3.959903 3.493415 2.201454 3.873032 2.550660 19 H 4.951507 4.165536 2.520038 4.089218 2.664115 20 H 4.377880 4.196364 2.548374 4.770418 3.573692 21 C 3.426232 2.201374 3.493316 4.297988 2.972755 22 H 4.315514 2.520255 4.164976 4.680744 3.252789 23 H 3.634797 2.547798 4.196746 5.292062 4.036727 11 12 13 14 15 11 C 0.000000 12 C 1.514964 0.000000 13 O 2.410048 1.403824 0.000000 14 H 2.251212 3.247610 3.243019 0.000000 15 H 1.110102 2.199824 3.242804 2.503003 0.000000 16 O 2.509072 1.221410 2.226666 4.427277 2.918378 17 O 3.616666 3.403986 2.226731 2.918341 4.426991 18 C 2.973753 4.298652 4.661150 2.770920 3.391096 19 H 3.254585 4.682132 5.023893 2.410605 3.394525 20 H 4.037473 5.292378 5.588131 3.778329 4.477361 21 C 2.550650 3.873544 4.661204 3.389096 2.771563 22 H 2.663883 4.089764 5.023620 3.391384 2.411135 23 H 3.573470 4.770853 5.588404 4.475521 3.778504 16 17 18 19 20 16 O 0.000000 17 O 4.427760 0.000000 18 C 5.302386 4.621617 0.000000 19 H 5.744107 4.784729 1.122978 0.000000 20 H 6.255206 5.378222 1.119471 1.802665 0.000000 21 C 4.622810 5.301374 1.523360 2.174887 2.181784 22 H 4.786307 5.742250 2.174861 2.277204 2.914219 23 H 5.379307 6.254651 2.181746 2.913958 2.302073 21 22 23 21 C 0.000000 22 H 1.122976 0.000000 23 H 1.119469 1.802676 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): 1.2897888 0.8886402 0.6656720 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 472.2338773653 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000141 0.000000 0.000199 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) = -0.130633237895 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-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 6 -0.000280708 0.001110599 -0.001922343 2 6 -0.000289243 -0.001111411 -0.001910376 3 6 -0.040038904 -0.014028127 -0.032966285 4 6 -0.040059008 0.014039329 -0.033040922 5 1 0.003987008 -0.000851453 0.000449184 6 1 0.003984065 0.000850428 0.000448990 7 1 -0.001351004 -0.000871380 -0.001101803 8 1 -0.001349562 0.000872029 -0.001104491 9 6 0.008608885 -0.000056813 0.006315269 10 6 0.033873575 -0.009126332 0.036061402 11 6 0.033845433 0.009086369 0.036001964 12 6 0.008642840 0.000062045 0.006317558 13 8 0.003892138 0.000008642 -0.011900153 14 1 -0.000582833 0.002040519 0.000755186 15 1 -0.000581526 -0.002046946 0.000753484 16 8 -0.000982488 -0.002849200 -0.003468812 17 8 -0.001012912 0.002843648 -0.003460932 18 6 -0.004838113 0.000121943 -0.000481399 19 1 0.001739481 -0.000067794 0.000084562 20 1 -0.002048593 -0.000497773 0.002284146 21 6 -0.004848236 -0.000101035 -0.000481532 22 1 0.001738277 0.000070017 0.000083555 23 1 -0.002048572 0.000502695 0.002283748 ------------------------------------------------------------------- Cartesian Forces: Max 0.040059008 RMS 0.012852172 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 = 0.000007872 at pt 19 Maximum DWI gradient std dev = 0.001535437 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 3.10626 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919349 -0.671748 1.440555 2 6 0 0.919414 0.673514 1.439951 3 6 0 1.207385 1.297991 0.119618 4 6 0 1.207559 -1.297416 0.120868 5 1 0 0.617395 -1.296504 2.288692 6 1 0 0.617590 1.299075 2.287538 7 1 0 1.190280 2.411515 0.147289 8 1 0 1.189914 -2.410891 0.149307 9 6 0 -1.360397 -1.140301 -0.242561 10 6 0 -0.032512 -0.769128 -0.875760 11 6 0 -0.032933 0.769511 -0.875766 12 6 0 -1.361115 1.139709 -0.242299 13 8 0 -2.061867 -0.000579 0.179094 14 1 0 0.107261 -1.242598 -1.871871 15 1 0 0.105876 1.243008 -1.872033 16 8 0 -1.871837 2.212549 0.040329 17 8 0 -1.870202 -2.213611 0.039937 18 6 0 2.478569 -0.761723 -0.527672 19 1 0 2.507496 -1.139845 -1.584475 20 1 0 3.392501 -1.152796 -0.013798 21 6 0 2.478296 0.761545 -0.528699 22 1 0 2.506706 1.138215 -1.586031 23 1 0 3.392305 1.153582 -0.015697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345262 0.000000 3 C 2.389082 1.488683 0.000000 4 C 1.488657 2.389052 2.595407 0.000000 5 H 1.095825 2.166229 3.432838 2.246721 0.000000 6 H 2.166237 1.095823 2.246717 3.432825 2.595579 7 H 3.354467 2.182885 1.113998 3.709065 4.320093 8 H 2.182922 3.354473 3.709042 1.113978 2.479236 9 C 2.872223 3.364269 3.559487 2.598300 3.216101 10 C 2.506160 2.889618 2.607893 1.676344 3.273264 11 C 2.889535 2.505739 1.675849 2.608503 3.834728 12 C 3.363612 2.871952 2.598697 3.559431 4.031817 13 O 3.305964 3.306387 3.518214 3.517715 3.648050 14 H 3.457965 3.911424 3.410410 2.276987 4.192067 15 H 3.911684 3.457659 2.276624 3.411614 4.901266 16 O 4.250944 3.481185 3.213146 4.670013 4.854365 17 O 3.481475 4.251763 4.670036 3.212254 3.476510 18 C 2.512605 2.891784 2.505458 1.524152 3.417875 19 H 3.448497 3.867483 3.246116 2.150084 4.312592 20 H 2.909129 3.400729 3.286167 2.193861 3.608785 21 C 2.891817 2.512657 1.524239 2.505201 3.954265 22 H 3.867286 3.448480 2.150118 3.245549 4.950843 23 H 3.401178 2.909393 2.193864 3.286207 4.360419 6 7 8 9 10 6 H 0.000000 7 H 2.479145 0.000000 8 H 4.320120 4.822406 0.000000 9 C 4.032914 4.390140 2.876116 0.000000 10 C 3.834912 3.557856 2.289208 1.517230 0.000000 11 C 3.272631 2.288901 3.558242 2.410496 1.538639 12 C 3.215703 2.877305 4.389517 2.280010 2.410418 13 O 3.648852 4.049156 4.047786 1.403147 2.412813 14 H 4.901145 4.313059 2.573365 2.195252 1.111732 15 H 4.191304 2.572742 4.314155 3.238101 2.249534 16 O 3.475864 3.070438 5.546386 3.403411 3.621151 17 O 4.855902 5.547059 3.068418 1.221352 2.510405 18 C 3.954180 3.490659 2.199701 3.868108 2.535103 19 H 4.951016 4.164879 2.521424 4.094059 2.662958 20 H 4.359811 4.192855 2.541810 4.758417 3.552590 21 C 3.417946 2.199623 3.490555 4.293536 2.961008 22 H 4.312677 2.521640 4.164312 4.685193 3.254240 23 H 3.609031 2.541234 4.193235 5.282191 4.020683 11 12 13 14 15 11 C 0.000000 12 C 1.517364 0.000000 13 O 2.412953 1.403168 0.000000 14 H 2.249546 3.238366 3.233293 0.000000 15 H 1.111762 2.195169 3.233070 2.485606 0.000000 16 O 2.510609 1.221353 2.225602 4.417168 2.916931 17 O 3.621199 3.403466 2.225671 2.916888 4.416869 18 C 2.962008 4.294188 4.657726 2.767889 3.384660 19 H 3.256023 4.686571 5.028636 2.419562 3.395358 20 H 4.021425 5.282486 5.578077 3.775355 4.471557 21 C 2.535111 3.868605 4.657776 3.382678 2.768524 22 H 2.662741 4.094589 5.028358 3.392243 2.420075 23 H 3.552392 4.758838 5.578353 4.469740 3.775525 16 17 18 19 20 16 O 0.000000 17 O 4.426161 0.000000 18 C 5.300467 4.619736 0.000000 19 H 5.749529 4.791234 1.122784 0.000000 20 H 6.248339 5.368823 1.119052 1.802895 0.000000 21 C 4.620915 5.299465 1.523269 2.175040 2.183025 22 H 4.792795 5.747681 2.175013 2.278061 2.916382 23 H 5.369892 6.247804 2.182986 2.916121 2.306379 21 22 23 21 C 0.000000 22 H 1.122782 0.000000 23 H 1.119052 1.802906 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): 1.2934440 0.8919497 0.6672009 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 472.6979150867 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000158 0.000000 0.000219 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) = -0.138513112237 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.58D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-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 6 0.000178954 0.000815460 -0.002423319 2 6 0.000172261 -0.000816620 -0.002408228 3 6 -0.035954241 -0.012283757 -0.029187369 4 6 -0.035994103 0.012305749 -0.029273929 5 1 0.003917249 -0.000808576 0.000327783 6 1 0.003914367 0.000807175 0.000328278 7 1 -0.001364825 -0.000781394 -0.001107704 8 1 -0.001363523 0.000782724 -0.001110618 9 6 0.008752310 -0.000072895 0.006667323 10 6 0.029527062 -0.007465623 0.032691401 11 6 0.029483677 0.007415345 0.032620476 12 6 0.008783738 0.000076705 0.006666160 13 8 0.003921048 0.000008211 -0.012188287 14 1 -0.000386767 0.001912467 0.000828556 15 1 -0.000385859 -0.001919371 0.000825809 16 8 -0.000876975 -0.002852949 -0.003668162 17 8 -0.000910052 0.002847159 -0.003660829 18 6 -0.005311918 0.000124387 -0.000405508 19 1 0.001707262 -0.000113573 0.000139227 20 1 -0.002098649 -0.000448408 0.002303093 21 6 -0.005318913 -0.000101495 -0.000404568 22 1 0.001705610 0.000116176 0.000138235 23 1 -0.002097711 0.000453103 0.002302181 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994103 RMS 0.011534241 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 = 0.000009143 at pt 19 Maximum DWI gradient std dev = 0.001897065 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 3.36511 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919554 -0.671438 1.439434 2 6 0 0.919616 0.673204 1.438836 3 6 0 1.193186 1.293237 0.108177 4 6 0 1.193340 -1.292650 0.109389 5 1 0 0.636806 -1.300605 2.290351 6 1 0 0.636988 1.303168 2.289201 7 1 0 1.183438 2.407964 0.141767 8 1 0 1.183078 -2.407332 0.143769 9 6 0 -1.356698 -1.140341 -0.239678 10 6 0 -0.021081 -0.771905 -0.862765 11 6 0 -0.021523 0.772265 -0.862803 12 6 0 -1.357404 1.139750 -0.239417 13 8 0 -2.060635 -0.000576 0.175191 14 1 0 0.105724 -1.233497 -1.867954 15 1 0 0.104343 1.233871 -1.868132 16 8 0 -1.872100 2.211654 0.039137 17 8 0 -1.870476 -2.212717 0.038747 18 6 0 2.476228 -0.761669 -0.527811 19 1 0 2.515956 -1.140567 -1.583712 20 1 0 3.382048 -1.154914 -0.002144 21 6 0 2.475953 0.761501 -0.528837 22 1 0 2.515157 1.138952 -1.585273 23 1 0 3.381858 1.155723 -0.004050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344641 0.000000 3 C 2.388947 1.493297 0.000000 4 C 1.493279 2.388920 2.585888 0.000000 5 H 1.095380 2.168174 3.435034 2.250865 0.000000 6 H 2.168183 1.095379 2.250849 3.435023 2.603773 7 H 3.352058 2.182060 1.115276 3.700769 4.320730 8 H 2.182091 3.352061 3.700755 1.115259 2.476101 9 C 2.867161 3.359756 3.541923 2.578321 3.225026 10 C 2.488977 2.875868 2.584954 1.640450 3.264121 11 C 2.875795 2.488594 1.640041 2.585522 3.830479 12 C 3.359089 2.866883 2.578738 3.541826 4.041279 13 O 3.306039 3.306460 3.502256 3.501733 3.666084 14 H 3.452107 3.902921 3.387042 2.257497 4.192619 15 H 3.903173 3.451820 2.257189 3.388187 4.898987 16 O 4.250456 3.481331 3.200662 4.656394 4.868114 17 O 3.481628 4.251283 4.656454 3.199763 3.491151 18 C 2.510264 2.889568 2.504659 1.527667 3.408220 19 H 3.450796 3.869608 3.245860 2.153841 4.308733 20 H 2.894093 3.388511 3.285837 2.195872 3.579541 21 C 2.889599 2.510322 1.527750 2.504389 3.947475 22 H 3.869407 3.450784 2.153877 3.245268 4.949758 23 H 3.388968 2.894371 2.195857 3.285881 4.339716 6 7 8 9 10 6 H 0.000000 7 H 2.476017 0.000000 8 H 4.320753 4.815297 0.000000 9 C 4.042370 4.380441 2.864046 0.000000 10 C 3.830649 3.545634 2.266657 1.519163 0.000000 11 C 3.263530 2.266408 3.545996 2.414340 1.544170 12 C 3.224626 2.865231 4.379803 2.280092 2.414280 13 O 3.666873 4.040569 4.039200 1.402393 2.414970 14 H 4.898862 4.296590 2.566244 2.190580 1.113351 15 H 4.191889 2.565664 4.297648 3.228528 2.247139 16 O 3.490510 3.063557 5.538961 3.402829 3.625096 17 O 4.869638 5.539648 3.061551 1.221261 2.511757 18 C 3.947393 3.488010 2.198059 3.862348 2.519693 19 H 4.949931 4.164727 2.522984 4.099253 2.663125 20 H 4.339100 4.189116 2.534820 4.744718 3.531098 21 C 3.408304 2.197986 3.487898 4.288337 2.949241 22 H 4.308833 2.523199 4.164151 4.690103 3.256669 23 H 3.579812 2.534250 4.189493 5.270802 4.004140 11 12 13 14 15 11 C 0.000000 12 C 1.519287 0.000000 13 O 2.415096 1.402418 0.000000 14 H 2.247131 3.228805 3.222987 0.000000 15 H 1.113377 2.190497 3.222757 2.467368 0.000000 16 O 2.511965 1.221262 2.224414 4.406568 2.915486 17 O 3.625125 3.402889 2.224488 2.915432 4.406254 18 C 2.950243 4.288974 4.653665 2.763673 3.377051 19 H 3.258440 4.691470 5.033736 2.428713 3.396281 20 H 4.004878 5.271070 5.566573 3.771169 4.464476 21 C 2.519729 3.862830 4.653713 3.375090 2.764304 22 H 2.662925 4.099763 5.033451 3.393197 2.429206 23 H 3.530936 4.745130 5.566856 4.462686 3.771341 16 17 18 19 20 16 O 0.000000 17 O 4.424371 0.000000 18 C 5.298116 4.617398 0.000000 19 H 5.755524 4.798194 1.122528 0.000000 20 H 6.240316 5.358136 1.118694 1.803241 0.000000 21 C 4.618560 5.297128 1.523171 2.175368 2.184276 22 H 4.799731 5.753686 2.175339 2.279519 2.918838 23 H 5.359191 6.239811 2.184235 2.918573 2.310637 21 22 23 21 C 0.000000 22 H 1.122526 0.000000 23 H 1.118694 1.803253 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): 1.2972206 0.8954178 0.6687967 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 473.1901234311 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000180 0.000000 0.000247 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) = -0.145411624004 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.30D-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=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.69D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-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 6 0.000758680 0.000540411 -0.002701857 2 6 0.000754361 -0.000541631 -0.002683557 3 6 -0.029920169 -0.009688729 -0.023908407 4 6 -0.029972939 0.009719197 -0.023998780 5 1 0.003748578 -0.000726344 0.000211444 6 1 0.003745870 0.000724515 0.000212782 7 1 -0.001319193 -0.000628873 -0.001060131 8 1 -0.001318094 0.000630808 -0.001063227 9 6 0.008519186 -0.000110790 0.006805955 10 6 0.023408673 -0.005386538 0.027574079 11 6 0.023358037 0.005329245 0.027499599 12 6 0.008547357 0.000112474 0.006800761 13 8 0.003774471 0.000007420 -0.012165855 14 1 -0.000243380 0.001717831 0.000807780 15 1 -0.000242884 -0.001725308 0.000804151 16 8 -0.000761339 -0.002735807 -0.003769486 17 8 -0.000797226 0.002729607 -0.003762806 18 6 -0.005568459 0.000104649 -0.000243395 19 1 0.001615668 -0.000158135 0.000200915 20 1 -0.002065634 -0.000363761 0.002241352 21 6 -0.005571517 -0.000079447 -0.000241091 22 1 0.001613527 0.000161138 0.000199944 23 1 -0.002063572 0.000368068 0.002239828 ------------------------------------------------------------------- Cartesian Forces: Max 0.029972939 RMS 0.009621618 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 = 0.000010076 at pt 19 Maximum DWI gradient std dev = 0.002641254 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.62392 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920167 -0.671191 1.437961 2 6 0 0.920228 0.672957 1.437375 3 6 0 1.179265 1.288932 0.097159 4 6 0 1.179389 -1.288327 0.098324 5 1 0 0.659391 -1.305074 2.291832 6 1 0 0.659557 1.307625 2.290693 7 1 0 1.175484 2.404729 0.135436 8 1 0 1.175130 -2.404083 0.137418 9 6 0 -1.352367 -1.140418 -0.236106 10 6 0 -0.010575 -0.774164 -0.849829 11 6 0 -0.011043 0.774493 -0.849906 12 6 0 -1.353059 1.139827 -0.235848 13 8 0 -2.059224 -0.000574 0.170441 14 1 0 0.104513 -1.223712 -1.863560 15 1 0 0.103134 1.224037 -1.863762 16 8 0 -1.872382 2.210626 0.037644 17 8 0 -1.870773 -2.211692 0.037257 18 6 0 2.473262 -0.761619 -0.527863 19 1 0 2.525631 -1.141746 -1.582402 20 1 0 3.369722 -1.156879 0.011615 21 6 0 2.472986 0.761466 -0.528887 22 1 0 2.524817 1.140150 -1.583969 23 1 0 3.369549 1.157714 0.009698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344148 0.000000 3 C 2.388926 1.497566 0.000000 4 C 1.497559 2.388903 2.577259 0.000000 5 H 1.094946 2.170424 3.437401 2.254364 0.000000 6 H 2.170433 1.094945 2.254337 3.437393 2.612699 7 H 3.350081 2.181567 1.116460 3.693244 4.321925 8 H 2.181590 3.350080 3.693237 1.116449 2.472915 9 C 2.861309 3.354632 3.524481 2.558029 3.234928 10 C 2.472017 2.862141 2.562980 1.606042 3.255880 11 C 2.862078 2.471685 1.605744 2.563492 3.826826 12 C 3.353950 2.861027 2.558475 3.524329 4.051749 13 O 3.306525 3.306947 3.486547 3.485990 3.686854 14 H 3.445375 3.893444 3.363463 2.237972 4.193065 15 H 3.893689 3.445118 2.237740 3.364533 4.896406 16 O 4.250187 3.481716 3.188356 4.643239 4.883789 17 O 3.482020 4.251025 4.643349 3.187448 3.508105 18 C 2.506939 2.886534 2.503964 1.530894 3.396491 19 H 3.452757 3.871629 3.246816 2.158400 4.303396 20 H 2.875878 3.373590 3.284419 2.195986 3.545031 21 C 2.886563 2.507006 1.530970 2.503684 3.939057 22 H 3.871424 3.452752 2.158434 3.246196 4.947805 23 H 3.374063 2.876182 2.195953 3.284474 4.314907 6 7 8 9 10 6 H 0.000000 7 H 2.472842 0.000000 8 H 4.321942 4.808812 0.000000 9 C 4.052834 4.369913 2.850371 0.000000 10 C 3.826983 3.533106 2.244368 1.520265 0.000000 11 C 3.255348 2.244195 3.533435 2.417185 1.548657 12 C 3.234530 2.851553 4.369252 2.280245 2.417147 13 O 3.687631 4.031134 4.029764 1.401489 2.415856 14 H 4.896279 4.278848 2.558009 2.185874 1.114893 15 H 4.192385 2.557491 4.279855 3.218446 2.243613 16 O 3.507471 3.055606 5.531078 3.402183 3.628072 17 O 4.885298 5.531786 3.053616 1.221106 2.512717 18 C 3.938978 3.485678 2.196687 3.855392 2.504648 19 H 4.947980 4.165494 2.524902 4.105044 2.665355 20 H 4.314275 4.185100 2.527366 4.728611 3.509268 21 C 3.396593 2.196623 3.485555 4.282080 2.937556 22 H 4.303515 2.525116 4.164904 4.695773 3.260640 23 H 3.545345 2.526812 4.185473 5.257216 3.987001 11 12 13 14 15 11 C 0.000000 12 C 1.520376 0.000000 13 O 2.415964 1.401518 0.000000 14 H 2.243584 3.218738 3.211695 0.000000 15 H 1.114913 2.185794 3.211456 2.447749 0.000000 16 O 2.512928 1.221108 2.223050 4.395152 2.913995 17 O 3.628079 3.402248 2.223128 2.913926 4.394817 18 C 2.938558 4.282698 4.648683 2.758367 3.368229 19 H 3.262397 4.697129 5.039408 2.438766 3.397732 20 H 3.987730 5.257448 5.552992 3.765944 4.456052 21 C 2.504721 3.855860 4.648731 3.366296 2.758997 22 H 2.665172 4.105527 5.039111 3.394685 2.439236 23 H 3.509156 4.729021 5.553292 4.454295 3.766128 16 17 18 19 20 16 O 0.000000 17 O 4.422319 0.000000 18 C 5.295154 4.614403 0.000000 19 H 5.762418 4.805876 1.122182 0.000000 20 H 6.230604 5.345660 1.118440 1.803776 0.000000 21 C 4.615544 5.294188 1.523085 2.175978 2.185480 22 H 4.807381 5.760593 2.175947 2.281897 2.921660 23 H 5.346704 6.230139 2.185438 2.921385 2.314594 21 22 23 21 C 0.000000 22 H 1.122179 0.000000 23 H 1.118441 1.803788 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): 1.3011157 0.8990867 0.6704736 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 473.7142828737 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000214 0.000000 0.000288 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) = -0.150965545672 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-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 6 0.001511329 0.000274427 -0.002667123 2 6 0.001509745 -0.000275402 -0.002646465 3 6 -0.021984672 -0.006278469 -0.017199702 4 6 -0.022036235 0.006311463 -0.017280028 5 1 0.003435948 -0.000582121 0.000105756 6 1 0.003433618 0.000579902 0.000107998 7 1 -0.001189855 -0.000411166 -0.000938578 8 1 -0.001188855 0.000413361 -0.000941650 9 6 0.007723923 -0.000174834 0.006607353 10 6 0.015671915 -0.002992980 0.020645109 11 6 0.015628351 0.002935594 0.020580395 12 6 0.007748436 0.000173682 0.006597970 13 8 0.003311431 0.000006259 -0.011656244 14 1 -0.000167421 0.001430738 0.000680736 15 1 -0.000167160 -0.001438650 0.000676777 16 8 -0.000650476 -0.002426340 -0.003711392 17 8 -0.000689235 0.002419523 -0.003705365 18 6 -0.005484543 0.000048458 0.000047450 19 1 0.001439975 -0.000195934 0.000268543 20 1 -0.001906696 -0.000230625 0.002055848 21 6 -0.005483456 -0.000020655 0.000051221 22 1 0.001437440 0.000199330 0.000267593 23 1 -0.001903506 0.000234438 0.002053801 ------------------------------------------------------------------- Cartesian Forces: Max 0.022036235 RMS 0.007149763 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 = 0.000010174 at pt 19 Maximum DWI gradient std dev = 0.004188809 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 3.88260 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921717 -0.671025 1.436039 2 6 0 0.921777 0.672790 1.435468 3 6 0 1.166035 1.285614 0.086975 4 6 0 1.166125 -1.284986 0.088087 5 1 0 0.687622 -1.309930 2.293402 6 1 0 0.687770 1.312460 2.292284 7 1 0 1.165880 2.402320 0.128005 8 1 0 1.165536 -2.401656 0.129962 9 6 0 -1.347129 -1.140581 -0.231391 10 6 0 -0.001875 -0.775573 -0.837307 11 6 0 -0.002369 0.775861 -0.837425 12 6 0 -1.347804 1.139987 -0.231142 13 8 0 -2.057648 -0.000570 0.164204 14 1 0 0.103095 -1.212981 -1.858964 15 1 0 0.101718 1.213236 -1.859200 16 8 0 -1.872733 2.209437 0.035631 17 8 0 -1.871147 -2.210508 0.035247 18 6 0 2.469300 -0.761603 -0.527641 19 1 0 2.537247 -1.143724 -1.580058 20 1 0 3.354672 -1.158252 0.028750 21 6 0 2.469027 0.761472 -0.528662 22 1 0 2.536410 1.142160 -1.581632 23 1 0 3.354529 1.159119 0.026812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343815 0.000000 3 C 2.389163 1.501216 0.000000 4 C 1.501219 2.389148 2.570600 0.000000 5 H 1.094565 2.173030 3.440066 2.256768 0.000000 6 H 2.173039 1.094564 2.256733 3.440063 2.622390 7 H 3.349032 2.181816 1.117459 3.687522 4.324173 8 H 2.181827 3.349027 3.687521 1.117455 2.469968 9 C 2.854552 3.348831 3.507673 2.537590 3.247071 10 C 2.456024 2.848929 2.542990 1.574827 3.249967 11 C 2.848868 2.455751 1.574653 2.543431 3.824747 12 C 3.348131 2.854270 2.538068 3.507455 4.064281 13 O 3.308124 3.308549 3.471651 3.471055 3.712736 14 H 3.438154 3.883253 3.340583 2.219510 4.194427 15 H 3.883483 3.437938 2.219370 3.341557 4.894258 16 O 4.250548 3.482832 3.176507 4.631242 4.902948 17 O 3.483147 4.251405 4.631416 3.175595 3.529533 18 C 2.501851 2.882032 2.503468 1.533400 3.381320 19 H 3.454015 3.873353 3.249754 2.163940 4.295629 20 H 2.852564 3.354183 3.281159 2.193016 3.502115 21 C 2.882060 2.501930 1.533467 2.503183 3.927869 22 H 3.873139 3.454018 2.163967 3.249104 4.944355 23 H 3.354687 2.852913 2.192973 3.281237 4.283226 6 7 8 9 10 6 H 0.000000 7 H 2.469916 0.000000 8 H 4.324182 4.803976 0.000000 9 C 4.065361 4.358500 2.834497 0.000000 10 C 3.824896 3.520580 2.223197 1.519893 0.000000 11 C 3.249509 2.223113 3.520860 2.418347 1.551434 12 C 3.246688 2.835679 4.357810 2.280568 2.418333 13 O 3.713501 4.020736 4.019365 1.400341 2.414510 14 H 4.894134 4.260042 2.549031 2.181143 1.116300 15 H 4.193819 2.548597 4.260976 3.207705 2.238383 16 O 3.528913 3.046130 5.522876 3.401497 3.629383 17 O 4.904444 5.523614 3.044167 1.220833 2.512880 18 C 3.927794 3.484134 2.195909 3.846625 2.490541 19 H 4.944535 4.168039 2.527480 4.111848 2.671021 20 H 4.282565 4.180710 2.519646 4.709025 3.487535 21 C 3.381449 2.195856 3.484000 4.274251 2.926282 22 H 4.295776 2.527690 4.167431 4.702757 3.267202 23 H 3.502496 2.519122 4.181082 5.240313 3.969280 11 12 13 14 15 11 C 0.000000 12 C 1.519987 0.000000 13 O 2.414596 1.400375 0.000000 14 H 2.238337 3.208016 3.198743 0.000000 15 H 1.116314 2.181067 3.198492 2.426217 0.000000 16 O 2.513092 1.220837 2.221454 4.382503 2.912261 17 O 3.629364 3.401568 2.221539 2.912169 4.382139 18 C 2.927270 4.274838 4.642314 2.752288 3.358345 19 H 3.268939 4.704097 5.046019 2.451058 3.400732 20 H 3.969984 5.240489 5.536405 3.760214 4.446349 21 C 2.490651 3.847075 4.642365 3.356457 2.752921 22 H 2.670846 4.112292 5.045705 3.397738 2.451493 23 H 3.487486 4.709442 5.536733 4.444641 3.760419 16 17 18 19 20 16 O 0.000000 17 O 4.419945 0.000000 18 C 5.291277 4.610385 0.000000 19 H 5.770794 4.814683 1.121701 0.000000 20 H 6.218291 5.330710 1.118385 1.804621 0.000000 21 C 4.611498 5.290347 1.523076 2.177121 2.186416 22 H 4.816136 5.768989 2.177088 2.285884 2.924855 23 H 5.331746 6.217889 2.186372 2.924562 2.317371 21 22 23 21 C 0.000000 22 H 1.121699 0.000000 23 H 1.118387 1.804632 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): 1.3050531 0.9029780 0.6722195 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 474.2674668878 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000274 0.000000 0.000358 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) = -0.154888548372 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.36D-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=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-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 6 0.002493976 0.000013876 -0.002171592 2 6 0.002494961 -0.000014447 -0.002151252 3 6 -0.012851160 -0.002426525 -0.009666789 4 6 -0.012882966 0.002452744 -0.009720538 5 1 0.002901280 -0.000339985 0.000011658 6 1 0.002899646 0.000337644 0.000014588 7 1 -0.000941939 -0.000150111 -0.000713728 8 1 -0.000940622 0.000151916 -0.000716300 9 6 0.006051642 -0.000261078 0.005818909 10 6 0.007238917 -0.000706735 0.012319176 11 6 0.007219028 0.000659028 0.012279605 12 6 0.006072675 0.000256537 0.005806270 13 8 0.002270771 0.000004745 -0.010318011 14 1 -0.000172695 0.001017036 0.000451547 15 1 -0.000172184 -0.001024644 0.000448320 16 8 -0.000575669 -0.001798369 -0.003372056 17 8 -0.000617010 0.001790917 -0.003366450 18 6 -0.004831153 -0.000058228 0.000514706 19 1 0.001139824 -0.000211051 0.000336117 20 1 -0.001555633 -0.000040138 0.001671552 21 6 -0.004827117 0.000088577 0.000519558 22 1 0.001137253 0.000214788 0.000335205 23 1 -0.001551826 0.000043505 0.001669502 ------------------------------------------------------------------- Cartesian Forces: Max 0.012882966 RMS 0.004384404 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 = 0.000008436 at pt 33 Maximum DWI gradient std dev = 0.007715839 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25813 NET REACTION COORDINATE UP TO THIS POINT = 4.14073 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925920 -0.670993 1.433687 2 6 0 0.925983 0.672757 1.433140 3 6 0 1.154703 1.284595 0.078804 4 6 0 1.154768 -1.283941 0.079866 5 1 0 0.725585 -1.314433 2.295921 6 1 0 0.725718 1.316930 2.294842 7 1 0 1.154244 2.401964 0.119626 8 1 0 1.153929 -2.401280 0.121551 9 6 0 -1.341040 -1.140947 -0.224928 10 6 0 0.003033 -0.775652 -0.826596 11 6 0 0.002528 0.775887 -0.826747 12 6 0 -1.341689 1.140346 -0.224696 13 8 0 -2.056446 -0.000567 0.155349 14 1 0 0.099963 -1.201939 -1.854960 15 1 0 0.098601 1.202091 -1.855234 16 8 0 -1.873334 2.208257 0.032705 17 8 0 -1.871790 -2.209335 0.032327 18 6 0 2.463843 -0.761720 -0.526513 19 1 0 2.551404 -1.147098 -1.575578 20 1 0 3.336585 -1.157606 0.050611 21 6 0 2.463575 0.761630 -0.527527 22 1 0 2.550530 1.145592 -1.577161 23 1 0 3.336490 1.158524 0.048644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343751 0.000000 3 C 2.390057 1.503624 0.000000 4 C 1.503632 2.390055 2.568536 0.000000 5 H 1.094348 2.175655 3.443065 2.257439 0.000000 6 H 2.175663 1.094347 2.257410 3.443071 2.631363 7 H 3.349919 2.183479 1.118115 3.686120 4.328004 8 H 2.183479 3.349915 3.686123 1.118117 2.468319 9 C 2.847976 3.343367 3.493457 2.518414 3.264309 10 C 2.443676 2.838332 2.527986 1.551298 3.249997 11 C 2.838252 2.443458 1.551229 2.528339 3.826657 12 C 3.342638 2.847700 2.518907 3.493168 4.080817 13 O 3.313325 3.313758 3.459621 3.458995 3.748065 14 H 3.432099 3.874067 3.321862 2.205196 4.199270 15 H 3.874262 3.431932 2.205144 3.322719 4.894701 16 O 4.253076 3.486424 3.166115 4.622454 4.928070 17 O 3.486759 4.253970 4.622701 3.165228 3.559644 18 C 2.493155 2.874539 2.503529 1.534303 3.360531 19 H 3.453194 3.873790 3.255900 2.170210 4.283704 20 H 2.821524 3.327554 3.275019 2.185667 3.447221 21 C 2.874570 2.493251 1.534365 2.503250 3.911842 22 H 3.873570 3.453207 2.170225 3.255230 4.937906 23 H 3.328111 2.821940 2.185635 3.275137 4.240589 6 7 8 9 10 6 H 0.000000 7 H 2.468299 0.000000 8 H 4.328007 4.803245 0.000000 9 C 4.081898 4.347112 2.816622 0.000000 10 C 3.826820 3.509682 2.205949 1.517227 0.000000 11 C 3.249623 2.205946 3.509898 2.416944 1.551540 12 C 3.263959 2.817787 4.346390 2.281293 2.416942 13 O 3.748822 4.010232 4.008874 1.398886 2.409653 14 H 4.894602 4.242478 2.540838 2.176515 1.117430 15 H 4.198762 2.540502 4.243310 3.196920 2.231300 16 O 3.559045 3.035013 5.515437 3.401012 3.628067 17 O 4.929560 5.516211 3.033113 1.220380 2.511604 18 C 3.911765 3.484457 2.196366 3.835610 2.479078 19 H 4.938089 4.173921 2.531039 4.120123 2.682003 20 H 4.239874 4.175873 2.513115 4.685763 3.468133 21 C 3.360696 2.196327 3.484319 4.264559 2.916667 22 H 4.283890 2.531239 4.173299 4.711806 3.277846 23 H 3.447700 2.512644 4.176254 5.219358 3.952091 11 12 13 14 15 11 C 0.000000 12 C 1.517306 0.000000 13 O 2.409724 1.398925 0.000000 14 H 2.231258 3.197252 3.183510 0.000000 15 H 1.117438 2.176443 3.183247 2.404031 0.000000 16 O 2.511812 1.220384 2.219792 4.368824 2.909504 17 O 3.628034 3.401092 2.219885 2.909382 4.368427 18 C 2.917609 4.265093 4.634361 2.747088 3.349092 19 H 3.279541 4.713115 5.054001 2.467919 3.407806 20 H 3.952731 5.219446 5.516746 3.756179 4.436773 21 C 2.479211 3.836035 4.634420 3.347289 2.747710 22 H 2.681812 4.120505 5.053662 3.404902 2.468294 23 H 3.468144 4.686193 5.517122 4.435155 3.756405 16 17 18 19 20 16 O 0.000000 17 O 4.417593 0.000000 18 C 5.286264 4.604954 0.000000 19 H 5.781288 4.824764 1.121036 0.000000 20 H 6.202629 5.313533 1.118694 1.805854 0.000000 21 C 4.606015 5.285400 1.523350 2.179305 2.186288 22 H 4.826127 5.779525 2.179269 2.292691 2.927839 23 H 5.314552 6.202332 2.186242 2.927516 2.316130 21 22 23 21 C 0.000000 22 H 1.121035 0.000000 23 H 1.118695 1.805864 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): 1.3085303 0.9067744 0.6738008 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 474.7911675729 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000384 0.000000 0.000484 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) = -0.157173902356 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 6 0.003594957 -0.000201145 -0.001069586 2 6 0.003597176 0.000200434 -0.001054897 3 6 -0.004917127 0.000555066 -0.003258926 4 6 -0.004920961 -0.000542987 -0.003280559 5 1 0.002059154 0.000010185 -0.000089344 6 1 0.002058554 -0.000012008 -0.000086617 7 1 -0.000561122 0.000056356 -0.000377011 8 1 -0.000558858 -0.000055560 -0.000378476 9 6 0.003162592 -0.000322548 0.003988530 10 6 0.000859628 0.000455650 0.004539801 11 6 0.000865653 -0.000487154 0.004528780 12 6 0.003180563 0.000314616 0.003975803 13 8 0.000326969 0.000002967 -0.007633878 14 1 -0.000227767 0.000482391 0.000188910 15 1 -0.000226374 -0.000487986 0.000187531 16 8 -0.000591397 -0.000743388 -0.002548913 17 8 -0.000633846 0.000736520 -0.002543205 18 6 -0.003255590 -0.000182398 0.001069577 19 1 0.000682832 -0.000161146 0.000370924 20 1 -0.000963280 0.000152166 0.001013944 21 6 -0.003252376 0.000213900 0.001074371 22 1 0.000680969 0.000165040 0.000370177 23 1 -0.000960352 -0.000148971 0.001013062 ------------------------------------------------------------------- Cartesian Forces: Max 0.007633878 RMS 0.002104802 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 = 0.000004312 at pt 33 Maximum DWI gradient std dev = 0.015654177 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25597 NET REACTION COORDINATE UP TO THIS POINT = 4.39670 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936769 -0.671111 1.432086 2 6 0 0.936836 0.672871 1.431566 3 6 0 1.147234 1.286933 0.074525 4 6 0 1.147307 -1.286261 0.075552 5 1 0 0.772996 -1.315881 2.300923 6 1 0 0.773128 1.318338 2.299897 7 1 0 1.142882 2.404566 0.113108 8 1 0 1.142654 -2.403867 0.115005 9 6 0 -1.337065 -1.141570 -0.218261 10 6 0 0.002536 -0.774923 -0.820330 11 6 0 0.002054 0.775089 -0.820496 12 6 0 -1.337672 1.140945 -0.218057 13 8 0 -2.058494 -0.000563 0.143801 14 1 0 0.093344 -1.194784 -1.852572 15 1 0 0.092035 1.194810 -1.852874 16 8 0 -1.874758 2.208087 0.028874 17 8 0 -1.873298 -2.209176 0.028508 18 6 0 2.457999 -0.762082 -0.523313 19 1 0 2.565030 -1.151178 -1.568374 20 1 0 3.320407 -1.153582 0.073026 21 6 0 2.457734 0.762076 -0.524314 22 1 0 2.564116 1.149785 -1.569959 23 1 0 3.320351 1.154599 0.071048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343982 0.000000 3 C 2.391903 1.504294 0.000000 4 C 1.504301 2.391918 2.573194 0.000000 5 H 1.094271 2.176640 3.445511 2.256826 0.000000 6 H 2.176645 1.094271 2.256817 3.445528 2.634220 7 H 3.352905 2.186219 1.118307 3.691021 4.331868 8 H 2.186214 3.352910 3.691024 1.118311 2.469534 9 C 2.848736 3.344361 3.486415 2.505866 3.290749 10 C 2.440686 2.835500 2.522370 1.540964 3.260133 11 C 2.835368 2.440502 1.540937 2.522632 3.835331 12 C 3.343591 2.848462 2.506327 3.486066 4.103191 13 O 3.328801 3.329243 3.455306 3.454684 3.794809 14 H 3.431410 3.871069 3.314107 2.199288 4.210477 15 H 3.871201 3.431276 2.199272 3.314836 4.901154 16 O 4.261862 3.497070 3.159596 4.620122 4.958948 17 O 3.497450 4.262818 4.620445 3.158804 3.600656 18 C 2.479112 2.862617 2.504790 1.533400 3.335002 19 H 3.447385 3.870118 3.263993 2.175012 4.267315 20 H 2.785955 3.295901 3.267842 2.177147 3.388092 21 C 2.862667 2.479225 1.533458 2.504545 3.890786 22 H 3.869909 3.447411 2.175015 3.263338 4.926596 23 H 3.296529 2.786434 2.177145 3.268017 4.191018 6 7 8 9 10 6 H 0.000000 7 H 2.469546 0.000000 8 H 4.331872 4.808433 0.000000 9 C 4.104288 4.339933 2.802403 0.000000 10 C 3.835541 3.504404 2.197311 1.513753 0.000000 11 C 3.259836 2.197340 3.504552 2.414437 1.550012 12 C 3.290446 2.803489 4.339197 2.282515 2.414424 13 O 3.795568 4.004297 4.003005 1.397658 2.403546 14 H 4.901111 4.233290 2.536591 2.172527 1.118057 15 H 4.210066 2.536311 4.234007 3.189508 2.225760 16 O 3.600069 3.025202 5.512015 3.401528 3.625429 17 O 4.960457 5.512813 3.023467 1.219928 2.509255 18 C 3.890688 3.487438 2.198417 3.826170 2.473394 19 H 4.926759 4.182488 2.534985 4.129073 2.695832 20 H 4.190224 4.171766 2.511490 4.666587 3.456838 21 C 3.335191 2.198389 3.487314 4.256529 2.911699 22 H 4.267533 2.535172 4.181877 4.721929 3.290614 23 H 3.388647 2.511087 4.172167 5.200732 3.940242 11 12 13 14 15 11 C 0.000000 12 C 1.513818 0.000000 13 O 2.403614 1.397701 0.000000 14 H 2.225738 3.189839 3.168924 0.000000 15 H 1.118064 2.172461 3.168660 2.389594 0.000000 16 O 2.509449 1.219930 2.219257 4.358073 2.904476 17 O 3.625409 3.401617 2.219361 2.904331 4.357666 18 C 2.912538 4.256971 4.628571 2.746954 3.345885 19 H 3.292214 4.723163 5.062849 2.488353 3.420571 20 H 3.940764 5.200699 5.501549 3.758133 4.432428 21 C 2.473512 3.826544 4.628641 3.344235 2.747519 22 H 2.695600 4.129366 5.062490 3.417834 2.488625 23 H 3.456874 4.667006 5.501970 4.430969 3.758340 16 17 18 19 20 16 O 0.000000 17 O 4.417263 0.000000 18 C 5.282007 4.599861 0.000000 19 H 5.792028 4.834062 1.120270 0.000000 20 H 6.188094 5.300078 1.119214 1.806875 0.000000 21 C 4.600810 5.281268 1.524159 2.182227 2.184208 22 H 4.835274 5.790369 2.182193 2.300964 2.928630 23 H 5.301017 6.187955 2.184166 2.928280 2.308181 21 22 23 21 C 0.000000 22 H 1.120271 0.000000 23 H 1.119213 1.806881 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): 1.3100665 0.9086546 0.6741743 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 475.0449315659 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000538 0.000000 0.000612 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) = -0.158296712902 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-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 6 0.003891526 -0.000237228 0.000159425 2 6 0.003892503 0.000235067 0.000165535 3 6 -0.001346633 0.000845543 -0.000483353 4 6 -0.001339551 -0.000842287 -0.000490960 5 1 0.001140118 0.000220002 -0.000173946 6 1 0.001140232 -0.000221125 -0.000172683 7 1 -0.000210655 0.000061338 -0.000090692 8 1 -0.000207811 -0.000061286 -0.000091339 9 6 0.000151917 -0.000202236 0.001345861 10 6 -0.000649801 0.000174519 0.001077025 11 6 -0.000641374 -0.000195517 0.001074220 12 6 0.000164898 0.000192750 0.001337057 13 8 -0.001703935 0.000001036 -0.004267896 14 1 -0.000164836 0.000092935 0.000062383 15 1 -0.000163220 -0.000095812 0.000062012 16 8 -0.000694183 0.000163403 -0.001395432 17 8 -0.000733693 -0.000165970 -0.001389613 18 6 -0.001145895 -0.000164203 0.001022359 19 1 0.000242120 -0.000040795 0.000263018 20 1 -0.000358565 0.000131922 0.000348316 21 6 -0.001146653 0.000192739 0.001026886 22 1 0.000241398 0.000044307 0.000262929 23 1 -0.000357906 -0.000129103 0.000348889 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267896 RMS 0.001059902 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 = 0.000000376 at pt 21 Maximum DWI gradient std dev = 0.029932182 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25237 NET REACTION COORDINATE UP TO THIS POINT = 4.64907 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954089 -0.671199 1.433477 2 6 0 0.954153 0.672942 1.432976 3 6 0 1.143845 1.289123 0.073970 4 6 0 1.143957 -1.288442 0.074970 5 1 0 0.818267 -1.315051 2.307470 6 1 0 0.818400 1.317469 2.306483 7 1 0 1.136147 2.406765 0.111194 8 1 0 1.136077 -2.406058 0.113062 9 6 0 -1.339200 -1.141966 -0.216121 10 6 0 -0.000081 -0.774585 -0.815952 11 6 0 -0.000538 0.774661 -0.816134 12 6 0 -1.339760 1.141300 -0.215953 13 8 0 -2.066387 -0.000561 0.131971 14 1 0 0.087968 -1.192578 -1.849605 15 1 0 0.086731 1.192473 -1.849933 16 8 0 -1.877703 2.209147 0.025208 17 8 0 -1.876377 -2.210237 0.024862 18 6 0 2.455267 -0.762435 -0.520045 19 1 0 2.572339 -1.153021 -1.562850 20 1 0 3.312927 -1.150750 0.085524 21 6 0 2.454994 0.762554 -0.521023 22 1 0 2.571403 1.151801 -1.564404 23 1 0 3.312861 1.151907 0.083585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344141 0.000000 3 C 2.393142 1.504180 0.000000 4 C 1.504188 2.393164 2.577565 0.000000 5 H 1.094009 2.176080 3.446193 2.256288 0.000000 6 H 2.176085 1.094009 2.256287 3.446216 2.632520 7 H 3.354913 2.187778 1.118289 3.695393 4.333196 8 H 2.187773 3.354924 3.695395 1.118293 2.471179 9 C 2.863908 3.357511 3.487098 2.504447 3.324626 10 C 2.445621 2.839644 2.521788 1.538381 3.273769 11 C 2.839467 2.445461 1.538366 2.521970 3.846328 12 C 3.356711 2.863627 2.504835 3.486708 4.130182 13 O 3.356627 3.357065 3.460092 3.459508 3.844725 14 H 3.435204 3.873730 3.312681 2.197338 4.222512 15 H 3.873805 3.435087 2.197324 3.313294 4.909870 16 O 4.277693 3.515841 3.158888 4.622340 4.989684 17 O 3.516301 4.278715 4.622734 3.158264 3.643180 18 C 2.465383 2.850955 2.506306 1.533056 3.313607 19 H 3.439311 3.863631 3.268614 2.177400 4.252340 20 H 2.758817 3.271896 3.264664 2.173362 3.344752 21 C 2.851041 2.465496 1.533103 2.506114 3.872427 22 H 3.863461 3.439345 2.177395 3.268017 4.914291 23 H 3.272573 2.759306 2.173373 3.264892 4.153859 6 7 8 9 10 6 H 0.000000 7 H 2.471198 0.000000 8 H 4.333204 4.812824 0.000000 9 C 4.131293 4.339121 2.798800 0.000000 10 C 3.846582 3.503085 2.194454 1.512615 0.000000 11 C 3.273536 2.194483 3.503180 2.413605 1.549246 12 C 3.324360 2.799739 4.338405 2.283266 2.413576 13 O 3.845478 4.006479 4.005315 1.397417 2.401518 14 H 4.909881 4.230684 2.534389 2.169709 1.118441 15 H 4.222174 2.534127 4.231300 3.186255 2.223954 16 O 3.642564 3.021545 5.512776 3.402673 3.624316 17 O 4.991224 5.513571 3.020099 1.219769 2.507698 18 C 3.872285 3.490326 2.200587 3.825492 2.473145 19 H 4.914402 4.187738 2.538037 4.136899 2.705257 20 H 4.153003 4.170726 2.513013 4.661904 3.454010 21 C 3.313783 2.200566 3.490230 4.256297 2.911559 22 H 4.252556 2.538214 4.187173 4.729910 3.299041 23 H 3.345298 2.512671 4.171136 5.195512 3.936512 11 12 13 14 15 11 C 0.000000 12 C 1.512665 0.000000 13 O 2.401584 1.397457 0.000000 14 H 2.223943 3.186567 3.160505 0.000000 15 H 1.118447 2.169651 3.160252 2.385052 0.000000 16 O 2.507858 1.219770 2.220317 4.353219 2.899789 17 O 3.624315 3.402756 2.220415 2.899639 4.352825 18 C 2.912269 4.256631 4.631515 2.748974 3.346675 19 H 3.300491 4.731020 5.071327 2.501179 3.429578 20 H 3.936909 5.195371 5.501102 3.761228 4.432272 21 C 2.473232 3.825790 4.631591 3.345218 2.749455 22 H 2.705000 4.137103 5.070969 3.427084 2.501355 23 H 3.454044 4.662265 5.501530 4.431001 3.761390 16 17 18 19 20 16 O 0.000000 17 O 4.419384 0.000000 18 C 5.282256 4.599586 0.000000 19 H 5.799049 4.840414 1.119689 0.000000 20 H 6.183461 5.296704 1.119412 1.807100 0.000000 21 C 4.600355 5.281690 1.524989 2.183712 2.182815 22 H 4.841424 5.797569 2.183683 2.304822 2.928116 23 H 5.297463 6.183498 2.182783 2.927765 2.302659 21 22 23 21 C 0.000000 22 H 1.119691 0.000000 23 H 1.119411 1.807105 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): 1.3098215 0.9067785 0.6726484 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 474.9041853910 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000662 0.000001 0.000533 Rot= 1.000000 0.000000 -0.000072 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158891641470 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-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 6 0.002984610 -0.000133204 0.000625699 2 6 0.002982639 0.000130022 0.000627745 3 6 -0.000264942 0.000178035 0.000235636 4 6 -0.000256359 -0.000176924 0.000231662 5 1 0.000609080 0.000133357 -0.000105482 6 1 0.000608894 -0.000134155 -0.000105138 7 1 -0.000055596 0.000007196 0.000004587 8 1 -0.000053102 -0.000007370 0.000004090 9 6 -0.000752103 -0.000022027 0.000012448 10 6 -0.000416475 0.000049296 0.000856642 11 6 -0.000412922 -0.000064804 0.000852928 12 6 -0.000745094 0.000014628 0.000006327 13 8 -0.002099575 0.000000069 -0.002655665 14 1 -0.000044802 0.000021442 0.000059243 15 1 -0.000043863 -0.000023329 0.000058767 16 8 -0.000826963 0.000217442 -0.000776554 17 8 -0.000859222 -0.000216096 -0.000771629 18 6 -0.000161409 -0.000056066 0.000275847 19 1 0.000053870 -0.000004252 0.000068161 20 1 -0.000068164 0.000026693 0.000071966 21 6 -0.000163539 0.000077917 0.000281032 22 1 0.000053734 0.000006922 0.000068823 23 1 -0.000068698 -0.000024791 0.000072863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984610 RMS 0.000733390 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 = 0.000000117 at pt 35 Maximum DWI gradient std dev = 0.031629052 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25347 NET REACTION COORDINATE UP TO THIS POINT = 4.90254 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971997 -0.671219 1.437553 2 6 0 0.972037 0.672938 1.437062 3 6 0 1.143739 1.289633 0.076131 4 6 0 1.143911 -1.288949 0.077111 5 1 0 0.855263 -1.314735 2.314285 6 1 0 0.855357 1.317110 2.313319 7 1 0 1.134308 2.407254 0.112778 8 1 0 1.134426 -2.406544 0.114615 9 6 0 -1.344011 -1.142095 -0.216868 10 6 0 -0.002025 -0.774377 -0.809551 11 6 0 -0.002466 0.774359 -0.809761 12 6 0 -1.344534 1.141387 -0.216739 13 8 0 -2.076885 -0.000560 0.119377 14 1 0 0.086455 -1.191063 -1.844162 15 1 0 0.085279 1.190819 -1.844531 16 8 0 -1.882382 2.209886 0.021626 17 8 0 -1.881204 -2.210966 0.021304 18 6 0 2.454717 -0.762602 -0.520088 19 1 0 2.572945 -1.153598 -1.562311 20 1 0 3.311902 -1.150042 0.086840 21 6 0 2.454428 0.762850 -0.521027 22 1 0 2.572010 1.152575 -1.563802 23 1 0 3.311786 1.151331 0.084989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344158 0.000000 3 C 2.393305 1.503971 0.000000 4 C 1.503978 2.393326 2.578583 0.000000 5 H 1.093800 2.175776 3.446054 2.255866 0.000000 6 H 2.175781 1.093799 2.255866 3.446075 2.631845 7 H 3.355350 2.188130 1.118261 3.696388 4.333325 8 H 2.188127 3.355361 3.696389 1.118264 2.471543 9 C 2.884913 3.375486 3.491139 2.509531 3.357579 10 C 2.451294 2.844432 2.521378 1.537571 3.284095 11 C 2.844239 2.451155 1.537563 2.521500 3.854825 12 C 3.374691 2.884615 2.509832 3.490736 4.156648 13 O 3.388666 3.389074 3.469711 3.469188 3.891293 14 H 3.438616 3.876234 3.310473 2.195241 4.230725 15 H 3.876278 3.438516 2.195232 3.310990 4.915935 16 O 4.295707 3.537425 3.163423 4.626378 5.017363 17 O 3.537985 4.296773 4.626822 3.162997 3.680929 18 C 2.457472 2.844214 2.507151 1.533591 3.301026 19 H 3.434372 3.859453 3.270550 2.179027 4.243158 20 H 2.743876 3.259037 3.263902 2.172458 3.320197 21 C 2.844327 2.457576 1.533624 2.507011 3.861694 22 H 3.859326 3.434407 2.179018 3.270030 4.906566 23 H 3.259713 2.744337 2.172471 3.264155 4.133491 6 7 8 9 10 6 H 0.000000 7 H 2.471560 0.000000 8 H 4.333333 4.813799 0.000000 9 C 4.157733 4.341499 2.802028 0.000000 10 C 3.855092 3.502103 2.193074 1.512420 0.000000 11 C 3.283910 2.193099 3.502162 2.413309 1.548736 12 C 3.357319 2.802795 4.340835 2.283482 2.413277 13 O 3.892001 4.013649 4.012642 1.397593 2.401405 14 H 4.915972 4.227943 2.532280 2.167191 1.118872 15 H 4.230447 2.532042 4.228473 3.183495 2.222791 16 O 3.680233 3.024514 5.515542 3.403307 3.623868 17 O 5.018906 5.516307 3.023405 1.219749 2.507074 18 C 3.861521 3.491702 2.201946 3.829660 2.473765 19 H 4.906629 4.189901 2.539939 4.141605 2.709415 20 H 4.132633 4.170964 2.514155 4.665814 3.453514 21 C 3.301174 2.201929 3.491634 4.260219 2.912126 22 H 4.243352 2.540104 4.189398 4.734444 3.302680 23 H 3.320690 2.513866 4.171360 5.198784 3.935720 11 12 13 14 15 11 C 0.000000 12 C 1.512458 0.000000 13 O 2.401460 1.397625 0.000000 14 H 2.222786 3.183796 3.154810 0.000000 15 H 1.118877 2.167144 3.154564 2.381882 0.000000 16 O 2.507194 1.219749 2.221139 4.350165 2.897020 17 O 3.623877 3.403373 2.221216 2.896868 4.349774 18 C 2.912715 4.260458 4.639509 2.746892 3.344284 19 H 3.303951 4.735416 5.077253 2.502694 3.429930 20 H 3.936020 5.198577 5.510118 3.759516 4.429550 21 C 2.473829 3.829882 4.639581 3.343017 2.747306 22 H 2.709161 4.141741 5.076913 3.427714 2.502819 23 H 3.453542 4.666096 5.510518 4.428452 3.759647 16 17 18 19 20 16 O 0.000000 17 O 4.420852 0.000000 18 C 5.285789 4.603377 0.000000 19 H 5.802742 4.844100 1.119412 0.000000 20 H 6.186594 5.300774 1.119481 1.807143 0.000000 21 C 4.603945 5.285396 1.525452 2.184283 2.182640 22 H 4.844904 5.801472 2.184261 2.306174 2.928156 23 H 5.301314 6.186779 2.182618 2.927828 2.301373 21 22 23 21 C 0.000000 22 H 1.119415 0.000000 23 H 1.119479 1.807147 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): 1.3093869 0.9028015 0.6703296 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 474.6063553127 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000668 0.000001 0.000351 Rot= 1.000000 0.000000 -0.000120 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159299694639 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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.59D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 6 0.002086339 -0.000063366 0.000633539 2 6 0.002082160 0.000060119 0.000634299 3 6 0.000123688 0.000004666 0.000441828 4 6 0.000131754 -0.000004559 0.000439400 5 1 0.000351603 0.000058529 -0.000027875 6 1 0.000350948 -0.000058929 -0.000027572 7 1 -0.000000289 -0.000002803 0.000032494 8 1 0.000001651 0.000002650 0.000032090 9 6 -0.000619822 0.000009311 -0.000109958 10 6 -0.000174067 0.000021598 0.000918457 11 6 -0.000172561 -0.000032765 0.000914600 12 6 -0.000615781 -0.000013944 -0.000115177 13 8 -0.001662382 0.000000264 -0.002178172 14 1 -0.000003631 0.000015730 0.000066768 15 1 -0.000003057 -0.000017184 0.000066348 16 8 -0.000873313 0.000054924 -0.000608393 17 8 -0.000896722 -0.000052631 -0.000604378 18 6 -0.000038939 -0.000012433 -0.000208978 19 1 -0.000023111 -0.000003747 -0.000016810 20 1 0.000010125 0.000002920 -0.000032082 21 6 -0.000041095 0.000027628 -0.000203440 22 1 -0.000022976 0.000005751 -0.000015986 23 1 0.000009478 -0.000001725 -0.000031003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178172 RMS 0.000572648 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 = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020755276 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25693 NET REACTION COORDINATE UP TO THIS POINT = 5.15946 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988533 -0.671217 1.442866 2 6 0 0.988532 0.672907 1.442382 3 6 0 1.145524 1.289720 0.079999 4 6 0 1.145763 -1.289037 0.080961 5 1 0 0.885214 -1.314644 2.321230 6 1 0 0.885226 1.316973 2.320278 7 1 0 1.135434 2.407312 0.116623 8 1 0 1.135735 -2.406604 0.118427 9 6 0 -1.348598 -1.142237 -0.217756 10 6 0 -0.002869 -0.774316 -0.801311 11 6 0 -0.003300 0.774211 -0.801553 12 6 0 -1.349093 1.141496 -0.217673 13 8 0 -2.087289 -0.000557 0.105701 14 1 0 0.086931 -1.189435 -1.836938 15 1 0 0.085811 1.189055 -1.837354 16 8 0 -1.888303 2.209985 0.017671 17 8 0 -1.887261 -2.211050 0.017376 18 6 0 2.454288 -0.762673 -0.522968 19 1 0 2.568328 -1.153817 -1.565499 20 1 0 3.313893 -1.149906 0.080691 21 6 0 2.453980 0.763038 -0.523855 22 1 0 2.567416 1.152989 -1.566902 23 1 0 3.313709 1.151297 0.078963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344124 0.000000 3 C 2.393184 1.503725 0.000000 4 C 1.503731 2.393201 2.578758 0.000000 5 H 1.093708 2.175640 3.445808 2.255515 0.000000 6 H 2.175644 1.093708 2.255515 3.445825 2.631618 7 H 3.355271 2.188008 1.118237 3.696536 4.333113 8 H 2.188007 3.355281 3.696537 1.118240 2.471331 9 C 2.905462 3.393079 3.496244 2.516469 3.386162 10 C 2.455572 2.848067 2.521063 1.537106 3.291034 11 C 2.847879 2.455450 1.537101 2.521144 3.860641 12 C 3.392317 2.905141 2.516683 3.495852 4.179806 13 O 3.420304 3.420664 3.480884 3.480433 3.933341 14 H 3.440719 3.877517 3.307790 2.193030 4.235953 15 H 3.877546 3.440636 2.193027 3.308228 4.919489 16 O 4.313780 3.559296 3.170943 4.631708 5.042003 17 O 3.559957 4.314861 4.632180 3.170707 3.714553 18 C 2.453834 2.841114 2.507738 1.534284 3.294864 19 H 3.432042 3.857464 3.271531 2.180094 4.238562 20 H 2.737144 3.253329 3.263985 2.172589 3.308419 21 C 2.841234 2.453926 1.534306 2.507638 3.856463 22 H 3.857370 3.432075 2.180082 3.271092 4.902713 23 H 3.253956 2.737557 2.172600 3.264235 4.123860 6 7 8 9 10 6 H 0.000000 7 H 2.471344 0.000000 8 H 4.333120 4.813917 0.000000 9 C 4.180826 4.345288 2.807767 0.000000 10 C 3.860897 3.501585 2.192419 1.512247 0.000000 11 C 3.290882 2.192437 3.501621 2.413177 1.548527 12 C 3.385878 2.808366 4.344692 2.283733 2.413150 13 O 3.933966 4.022921 4.022078 1.397756 2.401287 14 H 4.919533 4.225204 2.530799 2.164422 1.119335 15 H 4.235721 2.530589 4.225658 3.180496 2.221728 16 O 3.713750 3.031784 5.519770 3.403543 3.623762 17 O 5.043510 5.520489 3.030999 1.219756 2.507067 18 C 3.856285 3.492457 2.202835 3.833949 2.472899 19 H 4.902745 4.190986 2.541143 4.142325 2.709070 20 H 4.123065 4.171424 2.514972 4.672039 3.452521 21 C 3.294986 2.202820 3.492410 4.264197 2.911451 22 H 4.238729 2.541290 4.190555 4.735338 3.302575 23 H 3.308847 2.514732 4.171785 5.204369 3.934788 11 12 13 14 15 11 C 0.000000 12 C 1.512275 0.000000 13 O 2.401330 1.397780 0.000000 14 H 2.221726 3.180790 3.148731 0.000000 15 H 1.119339 2.164389 3.148492 2.378490 0.000000 16 O 2.507153 1.219755 2.221225 4.347089 2.894917 17 O 3.623773 3.403591 2.221281 2.894756 4.346694 18 C 2.911933 4.264360 4.647791 2.740988 3.338642 19 H 3.303661 4.736169 5.079143 2.496453 3.424303 20 H 3.935015 5.204131 5.522173 3.753950 4.423815 21 C 2.472947 3.834103 4.647854 3.337552 2.741349 22 H 2.708839 4.142414 5.078833 3.422378 2.496559 23 H 3.452543 4.672239 5.522524 4.422872 3.754068 16 17 18 19 20 16 O 0.000000 17 O 4.421035 0.000000 18 C 5.290282 4.608558 0.000000 19 H 5.803720 4.845153 1.119317 0.000000 20 H 6.193196 5.308675 1.119497 1.807159 0.000000 21 C 4.608941 5.290038 1.525711 2.184589 2.182722 22 H 4.845776 5.802658 2.184572 2.306807 2.928330 23 H 5.309003 6.193485 2.182707 2.928038 2.301204 21 22 23 21 C 0.000000 22 H 1.119319 0.000000 23 H 1.119495 1.807160 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): 1.3090169 0.8983926 0.6679595 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 474.2928603201 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000582 0.000001 0.000221 Rot= 1.000000 -0.000001 -0.000150 -0.000001 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) = -0.159613529736 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.33D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.85D-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 6 0.001491790 -0.000032603 0.000533213 2 6 0.001487289 0.000029635 0.000533686 3 6 0.000222151 -0.000008964 0.000445799 4 6 0.000228664 0.000008664 0.000443886 5 1 0.000222972 0.000028456 0.000004088 6 1 0.000222187 -0.000028642 0.000004455 7 1 0.000015787 -0.000002365 0.000037389 8 1 0.000017187 0.000002274 0.000037039 9 6 -0.000438777 0.000012766 -0.000060610 10 6 -0.000059744 0.000006789 0.000836541 11 6 -0.000058931 -0.000014416 0.000833330 12 6 -0.000436035 -0.000015659 -0.000065071 13 8 -0.001168749 0.000000412 -0.001772370 14 1 0.000006385 0.000012905 0.000062266 15 1 0.000006799 -0.000013966 0.000061964 16 8 -0.000774914 -0.000023474 -0.000525264 17 8 -0.000790215 0.000025873 -0.000521476 18 6 -0.000061829 -0.000007217 -0.000349562 19 1 -0.000051266 0.000000340 -0.000028593 20 1 0.000017008 0.000001169 -0.000069824 21 6 -0.000063417 0.000017247 -0.000344313 22 1 -0.000050982 0.000001195 -0.000027937 23 1 0.000016640 -0.000000419 -0.000068635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772370 RMS 0.000449767 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 = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013813051 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25826 NET REACTION COORDINATE UP TO THIS POINT = 5.41772 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004088 -0.671210 1.448651 2 6 0 1.004036 0.672866 1.448175 3 6 0 1.148083 1.289787 0.084702 4 6 0 1.148388 -1.289108 0.085642 5 1 0 0.911402 -1.314562 2.328224 6 1 0 0.911313 1.316840 2.327288 7 1 0 1.137838 2.407344 0.121600 8 1 0 1.138306 -2.406640 0.123366 9 6 0 -1.352722 -1.142416 -0.218427 10 6 0 -0.003107 -0.774346 -0.792205 11 6 0 -0.003530 0.774165 -0.792480 12 6 0 -1.353195 1.141651 -0.218391 13 8 0 -2.096950 -0.000552 0.091884 14 1 0 0.088231 -1.187734 -1.828900 15 1 0 0.087166 1.187234 -1.829360 16 8 0 -1.894778 2.209763 0.013244 17 8 0 -1.893846 -2.210810 0.012986 18 6 0 2.453522 -0.762714 -0.527236 19 1 0 2.560780 -1.153851 -1.570466 20 1 0 3.316981 -1.149952 0.070846 21 6 0 2.453200 0.763179 -0.528062 22 1 0 2.559908 1.153213 -1.571764 23 1 0 3.316730 1.151414 0.069267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344077 0.000000 3 C 2.393032 1.503463 0.000000 4 C 1.503467 2.393047 2.578895 0.000000 5 H 1.093682 2.175531 3.445583 2.255212 0.000000 6 H 2.175535 1.093681 2.255212 3.445597 2.631402 7 H 3.355063 2.187719 1.118213 3.696642 4.332787 8 H 2.187718 3.355072 3.696642 1.118214 2.470935 9 C 2.925019 3.409856 3.501646 2.523792 3.411938 10 C 2.458966 2.850976 2.520883 1.536729 3.296246 11 C 2.850802 2.458858 1.536725 2.520934 3.865058 12 C 3.409146 2.924677 2.523926 3.501277 4.200789 13 O 3.450657 3.450961 3.492172 3.491795 3.972156 14 H 3.442083 3.878112 3.305037 2.190818 4.239738 15 H 3.878134 3.442014 2.190821 3.305404 4.921774 16 O 4.331723 3.581089 3.179696 4.637693 5.065041 17 O 3.581832 4.332790 4.638173 3.179622 3.746065 18 C 2.452216 2.839745 2.508266 1.534955 3.291857 19 H 3.430933 3.856494 3.272103 2.180789 4.236279 20 H 2.734413 3.251064 3.264450 2.173104 3.302978 21 C 2.839858 2.452294 1.534967 2.508196 3.853896 22 H 3.856424 3.430962 2.180775 3.271745 4.900754 23 H 3.251611 2.734767 2.173111 3.264678 4.119408 6 7 8 9 10 6 H 0.000000 7 H 2.470945 0.000000 8 H 4.332794 4.813984 0.000000 9 C 4.201720 4.349632 2.814304 0.000000 10 C 3.865288 3.501420 2.192140 1.512004 0.000000 11 C 3.296116 2.192153 3.501440 2.413118 1.548511 12 C 3.411622 2.814750 4.349108 2.284067 2.413098 13 O 3.972681 4.032703 4.032013 1.397863 2.400947 14 H 4.921814 4.222642 2.529769 2.161487 1.119808 15 H 4.239545 2.529590 4.223028 3.177366 2.220729 16 O 3.745163 3.040976 5.524753 3.403616 3.623820 17 O 5.066480 5.525418 3.040473 1.219767 2.507320 18 C 3.853733 3.493033 2.203536 3.837582 2.470905 19 H 4.900769 4.191654 2.542042 4.140487 2.706147 20 H 4.118717 4.172001 2.515681 4.678660 3.450931 21 C 3.291957 2.203524 3.493001 4.267576 2.909845 22 H 4.236418 2.542166 4.191297 4.733932 3.300340 23 H 3.303340 2.515486 4.172314 5.210394 3.933447 11 12 13 14 15 11 C 0.000000 12 C 1.512025 0.000000 13 O 2.400978 1.397880 0.000000 14 H 2.220728 3.177653 3.142265 0.000000 15 H 1.119810 2.161467 3.142034 2.374968 0.000000 16 O 2.507379 1.219767 2.220935 4.343824 2.892898 17 O 3.623830 3.403649 2.220972 2.892725 4.343426 18 C 2.910233 4.267679 4.655212 2.733052 3.331286 19 H 3.301241 4.734621 5.078184 2.486248 3.415622 20 H 3.933618 5.210149 5.534638 3.746370 4.416439 21 C 2.470943 3.837679 4.655264 3.330363 2.733371 22 H 2.705952 4.140547 5.077915 3.413991 2.486357 23 H 3.450949 4.678786 5.534931 4.415638 3.746486 16 17 18 19 20 16 O 0.000000 17 O 4.420573 0.000000 18 C 5.294851 4.613939 0.000000 19 H 5.802933 4.844396 1.119295 0.000000 20 H 6.201083 5.318034 1.119472 1.807142 0.000000 21 C 4.614166 5.294728 1.525893 2.184762 2.182860 22 H 4.844871 5.802069 2.184749 2.307065 2.928463 23 H 5.318181 6.201437 2.182849 2.928214 2.301367 21 22 23 21 C 0.000000 22 H 1.119297 0.000000 23 H 1.119470 1.807142 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): 1.3086407 0.8940334 0.6656874 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 473.9912352858 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000513 0.000001 0.000157 Rot= 1.000000 -0.000001 -0.000165 -0.000001 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) = -0.159854440263 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.09D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-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 6 0.001071817 -0.000021521 0.000406462 2 6 0.001068204 0.000018840 0.000407021 3 6 0.000204842 -0.000010132 0.000366882 4 6 0.000209506 0.000009703 0.000365041 5 1 0.000151734 0.000017717 0.000007708 6 1 0.000151085 -0.000017839 0.000008096 7 1 0.000016425 -0.000002198 0.000031843 8 1 0.000017356 0.000002140 0.000031510 9 6 -0.000317120 0.000012061 -0.000028826 10 6 -0.000028106 0.000003361 0.000666084 11 6 -0.000027570 -0.000008085 0.000663896 12 6 -0.000315303 -0.000013726 -0.000032371 13 8 -0.000771776 0.000000383 -0.001309097 14 1 0.000006488 0.000009802 0.000050043 15 1 0.000006802 -0.000010496 0.000049879 16 8 -0.000603541 -0.000041819 -0.000442533 17 8 -0.000612381 0.000043900 -0.000438458 18 6 -0.000070135 -0.000009697 -0.000316359 19 1 -0.000050684 0.000003426 -0.000017339 20 1 0.000006894 0.000002752 -0.000070924 21 6 -0.000071037 0.000015978 -0.000311853 22 1 -0.000050337 -0.000002262 -0.000016935 23 1 0.000006834 -0.000002288 -0.000069770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309097 RMS 0.000335830 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 = 0.000000024 at pt 37 Maximum DWI gradient std dev = 0.013339511 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 5.67650 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019334 -0.671207 1.454602 2 6 0 1.019231 0.672819 1.454138 3 6 0 1.150880 1.289860 0.089752 4 6 0 1.151245 -1.289188 0.090663 5 1 0 0.936370 -1.314482 2.335200 6 1 0 0.936175 1.316695 2.334288 7 1 0 1.140654 2.407378 0.127040 8 1 0 1.141270 -2.406682 0.128750 9 6 0 -1.356640 -1.142603 -0.218942 10 6 0 -0.003165 -0.774399 -0.782737 11 6 0 -0.003578 0.774157 -0.783038 12 6 0 -1.357098 1.141821 -0.218957 13 8 0 -2.105931 -0.000545 0.078600 14 1 0 0.089757 -1.185997 -1.820521 15 1 0 0.088751 1.185400 -1.821016 16 8 0 -1.901537 2.209454 0.008210 17 8 0 -1.900688 -2.210482 0.008008 18 6 0 2.452488 -0.762749 -0.531997 19 1 0 2.551981 -1.153816 -1.576020 20 1 0 3.320302 -1.150065 0.059604 21 6 0 2.452156 0.763302 -0.532752 22 1 0 2.551167 1.153364 -1.577197 23 1 0 3.319987 1.151571 0.058196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344025 0.000000 3 C 2.392885 1.503203 0.000000 4 C 1.503206 2.392898 2.579047 0.000000 5 H 1.093682 2.175431 3.445381 2.254941 0.000000 6 H 2.175435 1.093681 2.254941 3.445393 2.631177 7 H 3.354820 2.187379 1.118187 3.696759 4.332429 8 H 2.187378 3.354828 3.696760 1.118187 2.470487 9 C 2.944184 3.426327 3.507111 2.531172 3.436725 10 C 2.462080 2.853654 2.520758 1.536391 3.300901 11 C 2.853499 2.461984 1.536387 2.520786 3.869021 12 C 3.425682 2.943832 2.531239 3.506772 4.221035 13 O 3.480007 3.480253 3.503154 3.502847 4.009272 14 H 3.443189 3.878467 3.302271 2.188613 4.243027 15 H 3.878485 3.443133 2.188622 3.302574 4.923616 16 O 4.349913 3.603171 3.188974 4.644004 5.087900 17 O 3.603960 4.350935 4.644474 3.189029 3.777239 18 C 2.451303 2.838981 2.508776 1.535603 3.289961 19 H 3.430245 3.855875 3.272526 2.181334 4.234814 20 H 2.733089 3.250009 3.265047 2.173736 3.299773 21 C 2.839078 2.451366 1.535608 2.508730 3.852265 22 H 3.855823 3.430269 2.181320 3.272247 4.899458 23 H 3.250457 2.733375 2.173740 3.265241 4.116770 6 7 8 9 10 6 H 0.000000 7 H 2.470495 0.000000 8 H 4.332435 4.814060 0.000000 9 C 4.221864 4.354141 2.821053 0.000000 10 C 3.869222 3.501388 2.192005 1.511732 0.000000 11 C 3.300789 2.192012 3.501396 2.413079 1.548556 12 C 3.436385 2.821367 4.353690 2.284424 2.413065 13 O 4.009696 4.042370 4.041822 1.397950 2.400495 14 H 4.923650 4.220156 2.528914 2.158472 1.120287 15 H 4.242867 2.528765 4.220478 3.174176 2.219748 16 O 3.776278 3.050938 5.530092 3.403644 3.623919 17 O 5.089238 5.530692 3.050669 1.219778 2.507629 18 C 3.852127 3.493558 2.204176 3.840801 2.468449 19 H 4.899465 4.192178 2.542836 4.137524 2.702226 20 H 4.116206 4.172627 2.516356 4.685236 3.449072 21 C 3.290040 2.204167 3.493537 4.270583 2.907854 22 H 4.234926 2.542936 4.191896 4.731520 3.297279 23 H 3.300064 2.516204 4.172882 5.216405 3.931904 11 12 13 14 15 11 C 0.000000 12 C 1.511747 0.000000 13 O 2.400515 1.397960 0.000000 14 H 2.219749 3.174450 3.135762 0.000000 15 H 1.120287 2.158465 3.135544 2.371397 0.000000 16 O 2.507668 1.219778 2.220547 4.340345 2.890675 17 O 3.623927 3.403666 2.220569 2.890494 4.339955 18 C 2.908155 4.270636 4.661863 2.724322 3.323268 19 H 3.297996 4.732067 5.075819 2.474543 3.405797 20 H 3.932030 5.216168 5.546689 3.737992 4.408407 21 C 2.468480 3.840854 4.661906 3.322506 2.724605 22 H 2.702075 4.137570 5.075602 3.404461 2.474665 23 H 3.449087 4.685300 5.546925 4.407742 3.738110 16 17 18 19 20 16 O 0.000000 17 O 4.419935 0.000000 18 C 5.299373 4.619272 0.000000 19 H 5.801309 4.842720 1.119292 0.000000 20 H 6.209398 5.327840 1.119423 1.807097 0.000000 21 C 4.619377 5.299345 1.526051 2.184882 2.183011 22 H 4.843079 5.800633 2.184873 2.307180 2.928562 23 H 5.327845 6.209780 2.183003 2.928362 2.301637 21 22 23 21 C 0.000000 22 H 1.119294 0.000000 23 H 1.119421 1.807097 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): 1.3082382 0.8897509 0.6634756 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 473.6983727867 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000481 0.000000 0.000135 Rot= 1.000000 -0.000001 -0.000171 -0.000001 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) = -0.160026626030 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.88D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.02D-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 6 0.000715421 -0.000018838 0.000269269 2 6 0.000713061 0.000016318 0.000269989 3 6 0.000150572 -0.000012155 0.000259473 4 6 0.000153499 0.000011683 0.000257571 5 1 0.000099964 0.000014526 -0.000001361 6 1 0.000099535 -0.000014637 -0.000000966 7 1 0.000012153 -0.000002337 0.000022456 8 1 0.000012694 0.000002288 0.000022124 9 6 -0.000220955 0.000009088 -0.000008505 10 6 -0.000024564 0.000003643 0.000463485 11 6 -0.000024206 -0.000006030 0.000462350 12 6 -0.000219924 -0.000009727 -0.000011112 13 8 -0.000445065 0.000000294 -0.000837821 14 1 0.000003472 0.000006571 0.000035090 15 1 0.000003707 -0.000006945 0.000035053 16 8 -0.000413032 -0.000040385 -0.000344071 17 8 -0.000416991 0.000041956 -0.000339601 18 6 -0.000058703 -0.000011115 -0.000220301 19 1 -0.000037682 0.000004622 -0.000003482 20 1 -0.000003347 0.000003916 -0.000055249 21 6 -0.000059080 0.000014677 -0.000216808 22 1 -0.000037364 -0.000003781 -0.000003323 23 1 -0.000003164 -0.000003631 -0.000054260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837821 RMS 0.000224946 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 = 0.000000036 at pt 47 Maximum DWI gradient std dev = 0.018401883 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 5.93535 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929129 -0.702530 1.422055 2 6 0 0.929264 0.704275 1.421428 3 6 0 1.397932 1.361523 0.298278 4 6 0 1.397990 -1.360914 0.299703 5 1 0 0.419505 -1.250355 2.229535 6 1 0 0.419898 1.252941 2.228493 7 1 0 1.238719 2.445867 0.180859 8 1 0 1.238193 -2.445223 0.182908 9 6 0 -1.385629 -1.139924 -0.254492 10 6 0 -0.207086 -0.697595 -1.049886 11 6 0 -0.207591 0.698073 -1.049855 12 6 0 -1.386521 1.139301 -0.254281 13 8 0 -2.073613 -0.000607 0.208507 14 1 0 0.240215 -1.354713 -1.800141 15 1 0 0.238532 1.355643 -1.800417 16 8 0 -1.867919 2.219307 0.046821 17 8 0 -1.866209 -2.220355 0.046397 18 6 0 2.482937 -0.761558 -0.526810 19 1 0 2.429837 -1.145816 -1.579851 20 1 0 3.460596 -1.127930 -0.103437 21 6 0 2.482675 0.761307 -0.527854 22 1 0 2.429458 1.144006 -1.581470 23 1 0 3.460325 1.128547 -0.105169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406806 0.000000 3 C 2.396449 1.383145 0.000000 4 C 1.383103 2.396451 2.722438 0.000000 5 H 1.100842 2.175654 3.392489 2.166543 0.000000 6 H 2.175667 1.100837 2.166580 3.392512 2.503297 7 H 3.398355 2.160536 1.102242 3.811965 4.304677 8 H 2.160551 3.398338 3.811842 1.102225 2.507317 9 C 2.891406 3.401250 3.782989 2.846841 3.072636 10 C 2.720569 3.060052 2.938297 2.199466 3.384192 11 C 3.060092 2.720242 2.198939 2.939154 3.865750 12 C 3.400688 2.891385 2.847434 3.783051 3.891211 13 O 3.313888 3.314409 3.730293 3.729716 3.444134 14 H 3.358942 3.884936 3.622377 2.397880 4.035012 15 H 3.885528 3.358821 2.397658 3.624159 4.802550 16 O 4.272222 3.465415 3.385972 4.852639 4.694157 17 O 3.465565 4.273036 4.852619 3.384937 3.306278 18 C 2.493166 2.891055 2.522990 1.489785 3.477659 19 H 3.385272 3.831740 3.298324 2.154924 4.308571 20 H 2.986037 3.477044 3.257812 2.114509 3.834838 21 C 2.891102 2.493198 1.489772 2.522937 3.988314 22 H 3.831689 3.385460 2.155182 3.298084 4.929161 23 H 3.477386 2.986097 2.114359 3.258000 4.511830 6 7 8 9 10 6 H 0.000000 7 H 2.507258 0.000000 8 H 4.304700 4.891090 0.000000 9 C 3.892422 4.464821 2.963033 0.000000 10 C 3.865937 3.672388 2.581242 1.489051 0.000000 11 C 3.383666 2.580941 3.672915 2.323491 1.395668 12 C 3.072496 2.964515 4.464198 2.279225 2.323411 13 O 3.445189 4.117954 4.116414 1.409160 2.356537 14 H 4.802296 4.400657 2.473389 2.253561 1.093054 15 H 4.034298 2.472735 4.402213 3.354942 2.231066 16 O 3.305702 3.117771 5.605738 3.407027 3.531211 17 O 4.695915 5.606450 3.115528 1.220173 2.504661 18 C 3.988237 3.512328 2.210840 3.896553 2.741153 19 H 4.929237 4.173613 2.493149 4.039108 2.726743 20 H 4.511351 4.217771 2.599294 4.848594 3.812197 21 C 3.477672 2.210756 3.512228 4.318933 3.104146 22 H 4.308830 2.493693 4.173092 4.640269 3.259668 23 H 3.834794 2.598592 4.218138 5.352712 4.204424 11 12 13 14 15 11 C 0.000000 12 C 1.489126 0.000000 13 O 2.356622 1.409134 0.000000 14 H 2.231007 3.355005 3.349936 0.000000 15 H 1.093054 2.253473 3.349807 2.710357 0.000000 16 O 2.504704 1.220173 2.235279 4.541930 2.931782 17 O 3.531289 3.407021 2.235302 2.931904 4.541852 18 C 3.105325 4.319751 4.677808 2.646320 3.337959 19 H 3.261418 4.641496 4.979035 2.210569 3.332831 20 H 4.205425 5.353283 5.656469 3.647067 4.407899 21 C 2.741170 3.897230 4.677873 3.335399 2.647419 22 H 2.726811 4.040192 4.979137 3.329294 2.211987 23 H 3.812001 4.849151 5.656665 4.405522 3.647655 16 17 18 19 20 16 O 0.000000 17 O 4.439662 0.000000 18 C 5.305145 4.622956 0.000000 19 H 5.695685 4.717556 1.122216 0.000000 20 H 6.294415 5.439733 1.126628 1.800717 0.000000 21 C 4.624250 5.304042 1.522866 2.178671 2.169257 22 H 4.719646 5.693999 2.178610 2.289822 2.899917 23 H 5.440868 6.293654 2.169232 2.899882 2.256478 21 22 23 21 C 0.000000 22 H 1.122228 0.000000 23 H 1.126644 1.800663 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): 1.2555811 0.8560336 0.6499109 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 468.4234140081 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= -0.005032 -0.000002 -0.004312 Rot= 0.999999 0.000002 0.001133 0.000006 Ang= 0.13 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) = -0.522440324546E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=9.72D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.13D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.30D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.28D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.30D-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 6 0.000298425 -0.001910669 -0.000931278 2 6 0.000297139 0.001909548 -0.000963552 3 6 0.006272647 0.002276909 0.005913183 4 6 0.006265227 -0.002240685 0.005881717 5 1 -0.000412393 0.000142046 -0.000278897 6 1 -0.000411045 -0.000141370 -0.000278506 7 1 0.000231300 0.000032840 0.000138561 8 1 0.000243257 -0.000040790 0.000147266 9 6 -0.000862655 -0.000002079 0.000125349 10 6 -0.005569328 0.001762523 -0.006409991 11 6 -0.005616203 -0.001789268 -0.006386310 12 6 -0.000855364 0.000017289 0.000125783 13 8 -0.000593270 -0.000003272 0.001058975 14 1 0.000360995 0.000036390 0.000825997 15 1 0.000389604 -0.000040174 0.000828198 16 8 0.000233264 0.000132964 0.000118034 17 8 0.000230529 -0.000134866 0.000120256 18 6 -0.000189988 0.000014096 0.000169036 19 1 -0.000183233 -0.000032665 0.000041676 20 1 0.000110356 0.000067469 -0.000233520 21 6 -0.000137574 -0.000026385 0.000164258 22 1 -0.000217438 0.000042599 0.000061549 23 1 0.000115748 -0.000072452 -0.000237786 ------------------------------------------------------------------- Cartesian Forces: Max 0.006409991 RMS 0.002167677 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 = 0.000011210 at pt 1 Maximum DWI gradient std dev = 0.035098336 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929940 -0.706775 1.419607 2 6 0 0.930060 0.708518 1.418957 3 6 0 1.411038 1.365952 0.311191 4 6 0 1.411044 -1.365297 0.312559 5 1 0 0.408441 -1.247803 2.224100 6 1 0 0.408814 1.250383 2.223050 7 1 0 1.244954 2.447991 0.184526 8 1 0 1.244603 -2.447369 0.186691 9 6 0 -1.387449 -1.139840 -0.254474 10 6 0 -0.219273 -0.692562 -1.062762 11 6 0 -0.219812 0.692981 -1.062716 12 6 0 -1.388327 1.139225 -0.254267 13 8 0 -2.074551 -0.000608 0.210281 14 1 0 0.253066 -1.360168 -1.787116 15 1 0 0.251690 1.361008 -1.787257 16 8 0 -1.867607 2.219615 0.047094 17 8 0 -1.865902 -2.220659 0.046673 18 6 0 2.482713 -0.761508 -0.526494 19 1 0 2.424896 -1.146312 -1.578950 20 1 0 3.463966 -1.126437 -0.109091 21 6 0 2.482490 0.761261 -0.527518 22 1 0 2.424132 1.144629 -1.580468 23 1 0 3.463810 1.127005 -0.110982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415293 0.000000 3 C 2.399216 1.375028 0.000000 4 C 1.375016 2.399203 2.731249 0.000000 5 H 1.100855 2.178884 3.390595 2.161714 0.000000 6 H 2.178890 1.100855 2.161715 3.390609 2.498186 7 H 3.402530 2.156095 1.102015 3.819051 4.303314 8 H 2.156099 3.402506 3.818981 1.102010 2.507821 9 C 2.891433 3.404064 3.798750 2.864250 3.062713 10 C 2.735516 3.072933 2.963636 2.236518 3.392017 11 C 3.072975 2.735169 2.236109 2.964386 3.868399 12 C 3.403518 2.891385 2.864890 3.798737 3.881828 13 O 3.314831 3.315335 3.745264 3.744625 3.431649 14 H 3.341879 3.875137 3.629810 2.397827 4.015797 15 H 3.875529 3.341517 2.397415 3.631263 4.787635 16 O 4.274788 3.462998 3.398235 4.865349 4.684308 17 O 3.463167 4.275587 4.865397 3.397163 3.295493 18 C 2.490263 2.890759 2.525131 1.488975 3.479204 19 H 3.379265 3.829148 3.303333 2.157233 4.305761 20 H 2.989034 3.481763 3.256248 2.109344 3.846394 21 C 2.890819 2.490298 1.488991 2.525069 3.988661 22 H 3.828936 3.379200 2.157248 3.302972 4.925594 23 H 3.482234 2.989270 2.109312 3.256502 4.519690 6 7 8 9 10 6 H 0.000000 7 H 2.507784 0.000000 8 H 4.303333 4.895361 0.000000 9 C 3.883022 4.471555 2.971861 0.000000 10 C 3.868603 3.682766 2.604499 1.489303 0.000000 11 C 3.391479 2.604077 3.683386 2.318591 1.385543 12 C 3.062544 2.973143 4.471065 2.279065 2.318576 13 O 3.432684 4.124975 4.123589 1.409240 2.354038 14 H 4.787554 4.401510 2.461923 2.255843 1.092470 15 H 4.014908 2.460901 4.402963 3.360126 2.227970 16 O 3.294888 3.123953 5.611246 3.406969 3.525558 17 O 4.686052 5.611838 3.121898 1.219744 2.505457 18 C 3.988578 3.512617 2.209905 3.898114 2.755552 19 H 4.925844 4.173862 2.490648 4.035871 2.732027 20 H 4.519083 4.217435 2.599600 4.853612 3.829358 21 C 3.479224 2.209877 3.512516 4.320320 3.114419 22 H 4.305745 2.490866 4.173319 4.637371 3.260503 23 H 3.846548 2.599163 4.217777 5.356668 4.216848 11 12 13 14 15 11 C 0.000000 12 C 1.489345 0.000000 13 O 2.354070 1.409229 0.000000 14 H 2.227957 3.360173 3.354967 0.000000 15 H 1.092490 2.255860 3.354930 2.721177 0.000000 16 O 2.505497 1.219742 2.235810 4.547134 2.931462 17 O 3.525572 3.406972 2.235829 2.931426 4.547069 18 C 3.115561 4.321093 4.678725 2.630378 3.327471 19 H 3.262511 4.638872 4.975843 2.192240 3.324586 20 H 4.217808 5.357149 5.660801 3.630465 4.395718 21 C 2.755637 3.898813 4.678826 3.325264 2.631179 22 H 2.731756 4.036543 4.975590 3.321180 2.192962 23 H 3.829262 4.854268 5.661110 4.393669 3.630753 16 17 18 19 20 16 O 0.000000 17 O 4.440274 0.000000 18 C 5.304845 4.622564 0.000000 19 H 5.692018 4.712518 1.122087 0.000000 20 H 6.296517 5.443260 1.127056 1.800152 0.000000 21 C 4.623885 5.303778 1.522769 2.178912 2.168359 22 H 4.714188 5.690091 2.178910 2.290941 2.898956 23 H 5.444519 6.295835 2.168336 2.898662 2.253443 21 22 23 21 C 0.000000 22 H 1.122087 0.000000 23 H 1.127058 1.800175 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): 1.2529724 0.8535445 0.6486168 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 468.1638917894 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000129 0.000000 0.000119 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) = -0.540882886661E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.22D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.17D-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 6 0.000378364 -0.002569272 -0.001325094 2 6 0.000374655 0.002569066 -0.001325012 3 6 0.010136948 0.003594443 0.009270648 4 6 0.010108963 -0.003577988 0.009252473 5 1 -0.000670500 0.000196607 -0.000392366 6 1 -0.000671876 -0.000197234 -0.000392310 7 1 0.000492057 0.000150558 0.000303683 8 1 0.000493454 -0.000151837 0.000304336 9 6 -0.001597650 0.000073175 -0.000106205 10 6 -0.009033834 0.002631600 -0.010079980 11 6 -0.009037682 -0.002648174 -0.010083684 12 6 -0.001595947 -0.000075068 -0.000111375 13 8 -0.000989670 -0.000000477 0.001966621 14 1 0.000613726 -0.000107279 0.001012564 15 1 0.000614915 0.000103467 0.001019081 16 8 0.000365683 0.000315502 0.000316356 17 8 0.000361064 -0.000314949 0.000318343 18 6 -0.000032590 -0.000005862 0.000359502 19 1 -0.000370299 -0.000030618 0.000080864 20 1 0.000230633 0.000117713 -0.000414852 21 6 -0.000028090 0.000013733 0.000363259 22 1 -0.000374263 0.000031085 0.000082537 23 1 0.000231938 -0.000118192 -0.000419389 ------------------------------------------------------------------- Cartesian Forces: Max 0.010136948 RMS 0.003439461 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 = 0.000012852 at pt 14 Maximum DWI gradient std dev = 0.023149053 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 0.51763 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930495 -0.710302 1.417693 2 6 0 0.930612 0.712045 1.417043 3 6 0 1.424513 1.370588 0.323730 4 6 0 1.424487 -1.369916 0.325077 5 1 0 0.397476 -1.245273 2.218696 6 1 0 0.397831 1.247845 2.217649 7 1 0 1.253805 2.450904 0.190145 8 1 0 1.253466 -2.450280 0.192316 9 6 0 -1.389765 -1.139694 -0.254865 10 6 0 -0.231534 -0.688574 -1.075976 11 6 0 -0.232080 0.688973 -1.075931 12 6 0 -1.390642 1.139075 -0.254665 13 8 0 -2.075541 -0.000608 0.212397 14 1 0 0.264122 -1.365076 -1.775346 15 1 0 0.262783 1.365916 -1.775451 16 8 0 -1.867252 2.219985 0.047492 17 8 0 -1.865552 -2.221029 0.047073 18 6 0 2.482868 -0.761497 -0.525959 19 1 0 2.418759 -1.146644 -1.577842 20 1 0 3.468302 -1.124734 -0.116046 21 6 0 2.482649 0.761259 -0.526980 22 1 0 2.417947 1.144970 -1.579351 23 1 0 3.468169 1.125299 -0.117988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422347 0.000000 3 C 2.402273 1.368558 0.000000 4 C 1.368550 2.402262 2.740504 0.000000 5 H 1.100867 2.181278 3.389459 2.157795 0.000000 6 H 2.181284 1.100867 2.157794 3.389473 2.493119 7 H 3.406556 2.152525 1.101848 3.827009 4.302330 8 H 2.152530 3.406537 3.826952 1.101845 2.508182 9 C 2.892307 3.407106 3.815292 2.882594 3.053504 10 C 2.751212 3.086659 2.990287 2.273671 3.400063 11 C 3.086699 2.750874 2.273312 2.990996 3.871978 12 C 3.406561 2.892263 2.883269 3.815244 3.872984 13 O 3.315518 3.316022 3.760712 3.760039 3.419099 14 H 3.326903 3.866522 3.638198 2.399634 3.998063 15 H 3.866871 3.326494 2.399208 3.639581 4.773852 16 O 4.276848 3.460867 3.410792 4.878523 4.674520 17 O 3.461037 4.277649 4.878605 3.409698 3.284714 18 C 2.488025 2.890689 2.527424 1.488155 3.480809 19 H 3.373211 3.826048 3.307712 2.158594 4.302210 20 H 2.994090 3.487691 3.255320 2.105205 3.859472 21 C 2.890749 2.488065 1.488167 2.527373 3.989092 22 H 3.825810 3.373124 2.158595 3.307334 4.921456 23 H 3.488200 2.994377 2.105187 3.255617 4.528671 6 7 8 9 10 6 H 0.000000 7 H 2.508150 0.000000 8 H 4.302351 4.901185 0.000000 9 C 3.874168 4.480948 2.984004 0.000000 10 C 3.872181 3.696704 2.630094 1.489708 0.000000 11 C 3.399529 2.629678 3.697324 2.314823 1.377547 12 C 3.053327 2.985273 4.480466 2.278769 2.314819 13 O 3.420123 4.134604 4.133229 1.409304 2.352353 14 H 4.773808 4.405035 2.455232 2.257875 1.091992 15 H 3.997127 2.454158 4.406463 3.364696 2.225881 16 O 3.284089 3.132838 5.618829 3.406884 3.521005 17 O 4.676259 5.619415 3.130803 1.219355 2.505928 18 C 3.989013 3.513249 2.208922 3.900489 2.770526 19 H 4.921736 4.174356 2.488139 4.031771 2.736010 20 H 4.528030 4.216982 2.599550 4.860074 3.847140 21 C 3.480836 2.208897 3.513155 4.322414 3.125732 22 H 4.302170 2.488334 4.173805 4.633857 3.261138 23 H 3.859688 2.599150 4.217341 5.361759 4.230328 11 12 13 14 15 11 C 0.000000 12 C 1.489743 0.000000 13 O 2.352373 1.409295 0.000000 14 H 2.225874 3.364742 3.359600 0.000000 15 H 1.092003 2.257888 3.359566 2.730993 0.000000 16 O 2.505966 1.219354 2.236429 4.551721 2.930803 17 O 3.521006 3.406888 2.236447 2.930764 4.551657 18 C 3.126863 4.323177 4.680087 2.616889 3.319020 19 H 3.263181 4.635391 4.971628 2.174669 3.316661 20 H 4.231281 5.362218 5.666192 3.616326 4.385466 21 C 2.770618 3.901190 4.680194 3.316863 2.617650 22 H 2.735692 4.032391 4.971332 3.313263 2.175317 23 H 3.847061 4.860753 5.666528 4.383460 3.616570 16 17 18 19 20 16 O 0.000000 17 O 4.441015 0.000000 18 C 5.304869 4.622484 0.000000 19 H 5.687337 4.706376 1.122009 0.000000 20 H 6.299368 5.447796 1.127409 1.799685 0.000000 21 C 4.623802 5.303813 1.522756 2.179102 2.167336 22 H 4.707995 5.685382 2.179097 2.291615 2.897596 23 H 5.449077 6.298710 2.167316 2.897268 2.250033 21 22 23 21 C 0.000000 22 H 1.122009 0.000000 23 H 1.127409 1.799704 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): 1.2500210 0.8507820 0.6471922 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 467.8594251961 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000141 0.000000 0.000114 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) = -0.565037160577E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.96D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.36D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-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 6 0.000264337 -0.002436441 -0.001193057 2 6 0.000263555 0.002436430 -0.001192124 3 6 0.011939334 0.004206100 0.010488557 4 6 0.011913233 -0.004191723 0.010472508 5 1 -0.000766274 0.000206636 -0.000432812 6 1 -0.000767214 -0.000207287 -0.000432549 7 1 0.000771889 0.000249674 0.000503930 8 1 0.000772193 -0.000249421 0.000503984 9 6 -0.002300243 0.000168001 -0.000572761 10 6 -0.010516453 0.002381547 -0.011790775 11 6 -0.010522481 -0.002397099 -0.011792447 12 6 -0.002300067 -0.000171261 -0.000578873 13 8 -0.001181788 -0.000001320 0.002698052 14 1 0.000567330 -0.000147007 0.000964229 15 1 0.000569713 0.000146701 0.000967003 16 8 0.000448506 0.000463161 0.000545457 17 8 0.000443376 -0.000463716 0.000547890 18 6 0.000356471 -0.000024092 0.000615517 19 1 -0.000494695 -0.000018578 0.000108068 20 1 0.000337994 0.000140555 -0.000576200 21 6 0.000359921 0.000030882 0.000617043 22 1 -0.000497798 0.000019187 0.000108791 23 1 0.000339162 -0.000140930 -0.000579432 ------------------------------------------------------------------- Cartesian Forces: Max 0.011939334 RMS 0.003983633 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 = 0.000009570 at pt 45 Maximum DWI gradient std dev = 0.014319041 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 0.77640 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930809 -0.713118 1.416262 2 6 0 0.930926 0.714860 1.415613 3 6 0 1.438246 1.375283 0.335882 4 6 0 1.438191 -1.374595 0.337213 5 1 0 0.386835 -1.242888 2.213381 6 1 0 0.387179 1.245453 2.212340 7 1 0 1.265690 2.454643 0.198066 8 1 0 1.265350 -2.454013 0.200235 9 6 0 -1.392675 -1.139476 -0.255814 10 6 0 -0.243805 -0.685574 -1.089397 11 6 0 -0.244357 0.685957 -1.089354 12 6 0 -1.393552 1.138853 -0.255621 13 8 0 -2.076556 -0.000610 0.214902 14 1 0 0.272492 -1.369401 -1.765632 15 1 0 0.271184 1.370247 -1.765710 16 8 0 -1.866867 2.220423 0.048053 17 8 0 -1.865171 -2.221467 0.047636 18 6 0 2.483524 -0.761509 -0.525164 19 1 0 2.411634 -1.146753 -1.576503 20 1 0 3.473660 -1.123002 -0.124381 21 6 0 2.483308 0.761278 -0.526184 22 1 0 2.410784 1.145087 -1.578005 23 1 0 3.473542 1.123563 -0.126362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427979 0.000000 3 C 2.405438 1.363580 0.000000 4 C 1.363575 2.405429 2.749879 0.000000 5 H 1.100892 2.182945 3.388996 2.154694 0.000000 6 H 2.182951 1.100892 2.154690 3.389009 2.488342 7 H 3.410404 2.149728 1.101719 3.835646 4.301815 8 H 2.149734 3.410387 3.835597 1.101717 2.508260 9 C 2.894166 3.410477 3.832523 2.901856 3.045370 10 C 2.767454 3.101014 3.017922 2.310644 3.408321 11 C 3.101054 2.767126 2.310329 3.018598 3.876455 12 C 3.409933 2.894131 2.902560 3.832446 3.865028 13 O 3.315897 3.316406 3.776446 3.775744 3.406680 14 H 3.314896 3.859793 3.648100 2.404337 3.982666 15 H 3.860111 3.314454 2.403903 3.649431 4.761829 16 O 4.278393 3.458986 3.423577 4.891950 4.665013 17 O 3.459156 4.279199 4.892061 3.422463 3.274080 18 C 2.486444 2.890821 2.529800 1.487377 3.482451 19 H 3.367124 3.822416 3.311400 2.159122 4.297939 20 H 3.001279 3.494970 3.255178 2.102260 3.874015 21 C 2.890881 2.486488 1.487386 2.529758 3.989624 22 H 3.822157 3.367020 2.159117 3.311010 4.916646 23 H 3.495508 3.001603 2.102252 3.255510 4.538970 6 7 8 9 10 6 H 0.000000 7 H 2.508230 0.000000 8 H 4.301837 4.908656 0.000000 9 C 3.866206 4.493395 3.000181 0.000000 10 C 3.876658 3.714445 2.658585 1.490232 0.000000 11 C 3.407793 2.658184 3.715059 2.312061 1.371531 12 C 3.045193 3.001450 4.492911 2.278328 2.312063 13 O 3.407700 4.147186 4.145809 1.409355 2.351457 14 H 4.761814 4.412013 2.454951 2.259468 1.091547 15 H 3.981696 2.453848 4.413419 3.368518 2.224637 16 O 3.273443 3.144880 5.628880 3.406774 3.517520 17 O 4.666751 5.629469 3.142853 1.219032 2.506121 18 C 3.989548 3.514230 2.207878 3.903887 2.786117 19 H 4.916950 4.175205 2.485899 4.027038 2.738852 20 H 4.538305 4.216473 2.598768 4.868137 3.865506 21 C 3.482484 2.207854 3.514143 4.325415 3.138110 22 H 4.297879 2.486083 4.174647 4.629656 3.261426 23 H 3.874277 2.598392 4.216850 5.368256 4.244889 11 12 13 14 15 11 C 0.000000 12 C 1.490260 0.000000 13 O 2.351470 1.409348 0.000000 14 H 2.224630 3.368556 3.363648 0.000000 15 H 1.091555 2.259481 3.363622 2.739648 0.000000 16 O 2.506156 1.219032 2.237140 4.555562 2.929811 17 O 3.517513 3.406778 2.237157 2.929771 4.555507 18 C 3.139236 4.326170 4.681986 2.607098 3.313274 19 H 3.263499 4.631216 4.966550 2.158997 3.309473 20 H 4.245839 5.368702 5.672721 3.605813 4.377910 21 C 2.786214 3.904589 4.682098 3.311153 2.607827 22 H 2.738494 4.027618 4.966221 3.306077 2.159587 23 H 3.865439 4.868834 5.673077 4.375933 3.606024 16 17 18 19 20 16 O 0.000000 17 O 4.441890 0.000000 18 C 5.305318 4.622849 0.000000 19 H 5.681780 4.699351 1.122005 0.000000 20 H 6.303130 5.453378 1.127684 1.799200 0.000000 21 C 4.624162 5.304273 1.522787 2.179195 2.166276 22 H 4.700926 5.679805 2.179190 2.291841 2.896024 23 H 5.454676 6.302488 2.166258 2.895668 2.246566 21 22 23 21 C 0.000000 22 H 1.122006 0.000000 23 H 1.127684 1.799218 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): 1.2467881 0.8477317 0.6456336 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 467.5094661809 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000156 0.000000 0.000102 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) = -0.591081837944E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-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 6 0.000100349 -0.001965788 -0.000909803 2 6 0.000101538 0.001965735 -0.000907906 3 6 0.012301454 0.004196828 0.010422032 4 6 0.012278496 -0.004183880 0.010409056 5 1 -0.000750564 0.000190606 -0.000423607 6 1 -0.000751135 -0.000191191 -0.000423212 7 1 0.001013872 0.000319620 0.000686776 8 1 0.001013470 -0.000319058 0.000686492 9 6 -0.002873874 0.000233999 -0.001128436 10 6 -0.010736769 0.001789029 -0.012064210 11 6 -0.010741110 -0.001801156 -0.012065541 12 6 -0.002874705 -0.000238038 -0.001134546 13 8 -0.001202548 -0.000001793 0.003201307 14 1 0.000391805 -0.000146449 0.000764018 15 1 0.000393529 0.000146378 0.000766294 16 8 0.000480737 0.000548465 0.000764050 17 8 0.000475804 -0.000549481 0.000766728 18 6 0.000849581 -0.000040817 0.000851580 19 1 -0.000571841 0.000002648 0.000130879 20 1 0.000411656 0.000138587 -0.000686534 21 6 0.000852230 0.000047022 0.000852249 22 1 -0.000574387 -0.000002174 0.000131622 23 1 0.000412413 -0.000139093 -0.000689291 ------------------------------------------------------------------- Cartesian Forces: Max 0.012301454 RMS 0.004057761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006055 at pt 45 Maximum DWI gradient std dev = 0.010465968 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.03517 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930918 -0.715314 1.415200 2 6 0 0.931038 0.717056 1.414554 3 6 0 1.452092 1.379830 0.347653 4 6 0 1.452013 -1.379128 0.348970 5 1 0 0.376772 -1.240726 2.208241 6 1 0 0.377111 1.243285 2.207206 7 1 0 1.280665 2.459088 0.208339 8 1 0 1.280318 -2.458450 0.210503 9 6 0 -1.396204 -1.139202 -0.257397 10 6 0 -0.256036 -0.683366 -1.102849 11 6 0 -0.256592 0.683736 -1.102806 12 6 0 -1.397082 1.138574 -0.257211 13 8 0 -2.077557 -0.000611 0.217781 14 1 0 0.277957 -1.373119 -1.758371 15 1 0 0.276671 1.373970 -1.758425 16 8 0 -1.866467 2.220911 0.048793 17 8 0 -1.864775 -2.221957 0.048378 18 6 0 2.484754 -0.761532 -0.524106 19 1 0 2.403621 -1.146587 -1.574909 20 1 0 3.479929 -1.121423 -0.133962 21 6 0 2.484540 0.761308 -0.525125 22 1 0 2.402738 1.144927 -1.576403 23 1 0 3.479822 1.121977 -0.135978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432369 0.000000 3 C 2.408507 1.359796 0.000000 4 C 1.359793 2.408499 2.758958 0.000000 5 H 1.100931 2.184046 3.389014 2.152252 0.000000 6 H 2.184052 1.100931 2.152247 3.389027 2.484011 7 H 3.414040 2.147527 1.101632 3.844612 4.301774 8 H 2.147534 3.414026 3.844569 1.101630 2.508028 9 C 2.897026 3.414259 3.850246 2.921914 3.038606 10 C 2.783964 3.115709 3.046052 2.347188 3.416784 11 C 3.115746 2.783644 2.346908 3.046701 3.881718 12 C 3.413714 2.897002 2.922645 3.850145 3.858249 13 O 3.315951 3.316467 3.792216 3.791488 3.394635 14 H 3.306149 3.855230 3.659598 2.412328 3.970051 15 H 3.855521 3.305681 2.411889 3.660886 4.751957 16 O 4.279468 3.457299 3.436505 4.905374 4.655993 17 O 3.457467 4.280280 4.905511 3.435374 3.263795 18 C 2.485448 2.891134 2.532151 1.486687 3.484097 19 H 3.360893 3.818187 3.314278 2.158921 4.292924 20 H 3.010363 3.503534 3.255817 2.100494 3.889695 21 C 2.891196 2.485494 1.486695 2.532117 3.990253 22 H 3.817910 3.360773 2.158911 3.313878 4.911151 23 H 3.504097 3.010716 2.100494 3.256180 4.550455 6 7 8 9 10 6 H 0.000000 7 H 2.507999 0.000000 8 H 4.301796 4.917539 0.000000 9 C 3.859424 4.508906 3.020450 0.000000 10 C 3.881922 3.735731 2.690019 1.490824 0.000000 11 C 3.416263 2.689636 3.736336 2.310093 1.367102 12 C 3.038433 3.021726 4.508415 2.277776 2.310098 13 O 3.395656 4.162676 4.161291 1.409405 2.351203 14 H 4.751968 4.422577 2.461532 2.260631 1.091153 15 H 3.969054 2.460416 4.423961 3.371591 2.224003 16 O 3.263149 3.160162 5.641350 3.406649 3.514910 17 O 4.657734 5.641947 3.158136 1.218776 2.506118 18 C 3.990177 3.515495 2.206773 3.908401 2.802317 19 H 4.911479 4.176350 2.484047 4.021761 2.740655 20 H 4.549768 4.215921 2.597034 4.877727 3.884336 21 C 3.484134 2.206750 3.515415 4.329410 3.151445 22 H 4.292847 2.484225 4.175786 4.624822 3.261287 23 H 3.889992 2.596673 4.216317 5.376179 4.260368 11 12 13 14 15 11 C 0.000000 12 C 1.490847 0.000000 13 O 2.351210 1.409399 0.000000 14 H 2.223996 3.371622 3.367105 0.000000 15 H 1.091160 2.260642 3.367084 2.747089 0.000000 16 O 2.506149 1.218776 2.237918 4.558667 2.928547 17 O 3.514900 3.406653 2.237934 2.928509 4.558621 18 C 3.152565 4.330160 4.684450 2.601423 3.310520 19 H 3.263387 4.626406 4.960640 2.145559 3.303150 20 H 4.261319 5.376617 5.680280 3.599261 4.373411 21 C 2.802416 3.909104 4.684566 3.308426 2.602127 22 H 2.740261 4.022305 4.960282 3.299752 2.146102 23 H 3.884276 4.878438 5.680652 4.371453 3.599445 16 17 18 19 20 16 O 0.000000 17 O 4.442868 0.000000 18 C 5.306251 4.623740 0.000000 19 H 5.675394 4.691555 1.122068 0.000000 20 H 6.307816 5.459879 1.127877 1.798722 0.000000 21 C 4.625050 5.305216 1.522841 2.179141 2.165290 22 H 4.693092 5.673402 2.179138 2.291515 2.894359 23 H 5.461190 6.307186 2.165274 2.893979 2.243401 21 22 23 21 C 0.000000 22 H 1.122069 0.000000 23 H 1.127876 1.798738 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): 1.2433794 0.8444160 0.6439576 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 467.1208735526 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000172 0.000000 0.000088 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) = -0.616774161804E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=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=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.40D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-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 6 -0.000036428 -0.001458798 -0.000657217 2 6 -0.000033870 0.001458774 -0.000654744 3 6 0.011816389 0.003786427 0.009719767 4 6 0.011797141 -0.003775088 0.009709408 5 1 -0.000670821 0.000160734 -0.000386061 6 1 -0.000671053 -0.000161227 -0.000385589 7 1 0.001185493 0.000349433 0.000821344 8 1 0.001184729 -0.000348698 0.000820929 9 6 -0.003272312 0.000260999 -0.001634367 10 6 -0.010272450 0.001236152 -0.011480794 11 6 -0.010274909 -0.001245546 -0.011481255 12 6 -0.003273617 -0.000265333 -0.001639827 13 8 -0.001110126 -0.000001941 0.003455664 14 1 0.000187092 -0.000126142 0.000517094 15 1 0.000188460 0.000126185 0.000518999 16 8 0.000462087 0.000569277 0.000939130 17 8 0.000457719 -0.000570449 0.000941949 18 6 0.001324968 -0.000046800 0.001028258 19 1 -0.000602293 0.000025913 0.000149774 20 1 0.000445506 0.000116618 -0.000739574 21 6 0.001326846 0.000052273 0.001028548 22 1 -0.000604493 -0.000025532 0.000150570 23 1 0.000445941 -0.000117229 -0.000742007 ------------------------------------------------------------------- Cartesian Forces: Max 0.011816389 RMS 0.003875266 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 = 0.000003422 at pt 34 Maximum DWI gradient std dev = 0.008111235 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.29395 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930874 -0.717006 1.414394 2 6 0 0.930997 0.718748 1.413751 3 6 0 1.465939 1.384052 0.359054 4 6 0 1.465839 -1.383337 0.360360 5 1 0 0.367522 -1.238850 2.203361 6 1 0 0.367859 1.241402 2.202333 7 1 0 1.298513 2.464024 0.220786 8 1 0 1.298154 -2.463375 0.222944 9 6 0 -1.400331 -1.138896 -0.259618 10 6 0 -0.268209 -0.681740 -1.116177 11 6 0 -0.268767 0.682099 -1.116133 12 6 0 -1.401211 1.138263 -0.259438 13 8 0 -2.078514 -0.000613 0.220967 14 1 0 0.280598 -1.376224 -1.753666 15 1 0 0.279333 1.377081 -1.753697 16 8 0 -1.866081 2.221427 0.049713 17 8 0 -1.864393 -2.222473 0.049301 18 6 0 2.486586 -0.761555 -0.522799 19 1 0 2.394933 -1.146132 -1.573039 20 1 0 3.486916 -1.120159 -0.144510 21 6 0 2.486374 0.761337 -0.523818 22 1 0 2.394020 1.144476 -1.574523 23 1 0 3.486816 1.120705 -0.146559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435755 0.000000 3 C 2.411324 1.356900 0.000000 4 C 1.356898 2.411317 2.767390 0.000000 5 H 1.100978 2.184760 3.389336 2.150309 0.000000 6 H 2.184765 1.100978 2.150304 3.389348 2.480252 7 H 3.417428 2.145744 1.101584 3.853526 4.302164 8 H 2.145752 3.417416 3.853489 1.101582 2.507506 9 C 2.900832 3.418494 3.868272 2.942627 3.033408 10 C 2.800506 3.130494 3.074260 2.383132 3.425471 11 C 3.130527 2.800195 2.382881 3.074885 3.887666 12 C 3.417946 2.900818 2.943381 3.868151 3.852851 13 O 3.315705 3.316228 3.807823 3.807071 3.383224 14 H 3.300610 3.852850 3.672567 2.423623 3.960364 15 H 3.853117 3.300121 2.423180 3.673819 4.744384 16 O 4.280152 3.455761 3.449528 4.918589 4.647655 17 O 3.455926 4.280971 4.918748 3.448384 3.254064 18 C 2.484943 2.891605 2.534367 1.486105 3.485712 19 H 3.354456 3.813371 3.316300 2.158127 4.287211 20 H 3.020938 3.513186 3.257146 2.099740 3.906047 21 C 2.891668 2.484992 1.486111 2.534342 3.990962 22 H 3.813075 3.354320 2.158113 3.315891 4.905032 23 H 3.513772 3.021315 2.099747 3.257536 4.562851 6 7 8 9 10 6 H 0.000000 7 H 2.507478 0.000000 8 H 4.302186 4.927400 0.000000 9 C 3.854027 4.527205 3.044492 0.000000 10 C 3.887874 3.760043 2.724144 1.491437 0.000000 11 C 3.424957 2.723780 3.760635 2.308696 1.363839 12 C 3.033243 3.045779 4.526705 2.277159 2.308702 13 O 3.384251 4.180759 4.179364 1.409462 2.351402 14 H 4.744419 4.436453 2.474733 2.261421 1.090821 15 H 3.959346 2.473612 4.437816 3.373972 2.223731 16 O 3.253415 3.178486 5.655949 3.406520 3.512958 17 O 4.649401 5.656557 3.176458 1.218574 2.505993 18 C 3.990888 3.516930 2.205606 3.914049 2.819107 19 H 4.905382 4.177699 2.482662 4.016112 2.741662 20 H 4.562144 4.215319 2.594211 4.888638 3.903500 21 C 3.485752 2.205582 3.516858 4.334417 3.165610 22 H 4.287116 2.482837 4.177128 4.619509 3.260769 23 H 3.906373 2.593861 4.215733 5.385423 4.276585 11 12 13 14 15 11 C 0.000000 12 C 1.491456 0.000000 13 O 2.351407 1.409456 0.000000 14 H 2.223723 3.373995 3.369998 0.000000 15 H 1.090826 2.261431 3.369982 2.753306 0.000000 16 O 2.506021 1.218574 2.238731 4.561085 2.927116 17 O 3.512947 3.406524 2.238745 2.927083 4.561048 18 C 3.166726 4.335163 4.687468 2.599853 3.310717 19 H 3.262896 4.621116 4.954028 2.134475 3.297728 20 H 4.277539 5.385857 5.688670 3.596585 4.371988 21 C 2.819206 3.914753 4.687587 3.308646 2.600534 22 H 2.741232 4.016624 4.953643 3.294325 2.134974 23 H 3.903441 4.889361 5.689053 4.370044 3.596745 16 17 18 19 20 16 O 0.000000 17 O 4.443900 0.000000 18 C 5.307699 4.625213 0.000000 19 H 5.668334 4.683199 1.122186 0.000000 20 H 6.313358 5.467098 1.127988 1.798275 0.000000 21 C 4.626518 5.306672 1.522892 2.178913 2.164482 22 H 4.684702 5.666325 2.178910 2.290609 2.892737 23 H 5.468420 6.312736 2.164468 2.892335 2.240865 21 22 23 21 C 0.000000 22 H 1.122188 0.000000 23 H 1.127986 1.798291 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): 1.2399016 0.8408658 0.6421833 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 466.7024131326 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000191 0.000000 0.000076 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) = -0.640987004533E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.42D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=3.68D-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 6 -0.000118331 -0.001040889 -0.000483702 2 6 -0.000114901 0.001040925 -0.000480900 3 6 0.010924355 0.003190468 0.008769059 4 6 0.010908708 -0.003180718 0.008760873 5 1 -0.000563823 0.000126161 -0.000335491 6 1 -0.000563770 -0.000126553 -0.000334967 7 1 0.001276844 0.000340927 0.000896294 8 1 0.001275932 -0.000340124 0.000895841 9 6 -0.003487295 0.000253437 -0.001998582 10 6 -0.009510057 0.000834583 -0.010482676 11 6 -0.009510857 -0.000841852 -0.010482146 12 6 -0.003488659 -0.000257729 -0.002003013 13 8 -0.000967978 -0.000001865 0.003475482 14 1 0.000011261 -0.000099877 0.000289006 15 1 0.000012369 0.000099940 0.000290640 16 8 0.000394452 0.000538736 0.001053249 17 8 0.000390821 -0.000539901 0.001056140 18 6 0.001712688 -0.000041735 0.001134183 19 1 -0.000592312 0.000045363 0.000164562 20 1 0.000445426 0.000085025 -0.000740675 21 6 0.001713760 0.000046427 0.001134249 22 1 -0.000594213 -0.000045073 0.000165393 23 1 0.000445579 -0.000085676 -0.000742818 ------------------------------------------------------------------- Cartesian Forces: Max 0.010924355 RMS 0.003576309 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 = 0.000001731 at pt 34 Maximum DWI gradient std dev = 0.006341708 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55274 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930734 -0.718311 1.413749 2 6 0 0.930862 0.720053 1.413110 3 6 0 1.479728 1.387838 0.370105 4 6 0 1.479609 -1.387110 0.371401 5 1 0 0.359240 -1.237295 2.198804 6 1 0 0.359580 1.239843 2.197785 7 1 0 1.318793 2.469187 0.235055 8 1 0 1.318419 -2.468526 0.237206 9 6 0 -1.404996 -1.138584 -0.262407 10 6 0 -0.280338 -0.680519 -1.129281 11 6 0 -0.280896 0.680869 -1.129236 12 6 0 -1.405877 1.137945 -0.262232 13 8 0 -2.079417 -0.000615 0.224359 14 1 0 0.280730 -1.378741 -1.751366 15 1 0 0.279482 1.379603 -1.751376 16 8 0 -1.865752 2.221945 0.050797 17 8 0 -1.864067 -2.222992 0.050388 18 6 0 2.489019 -0.761566 -0.521269 19 1 0 2.385860 -1.145418 -1.570876 20 1 0 3.494409 -1.119299 -0.155668 21 6 0 2.488808 0.761353 -0.522288 22 1 0 2.384918 1.143766 -1.572350 23 1 0 3.494312 1.119836 -0.157748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438364 0.000000 3 C 2.413804 1.354640 0.000000 4 C 1.354639 2.413797 2.774948 0.000000 5 H 1.101026 2.185241 3.389831 2.148737 0.000000 6 H 2.185245 1.101026 2.148731 3.389841 2.477138 7 H 3.420534 2.144241 1.101569 3.862056 4.302912 8 H 2.144249 3.420524 3.862023 1.101567 2.506754 9 C 2.905471 3.423174 3.886452 2.963853 3.029824 10 C 2.816935 3.145212 3.102272 2.418415 3.434415 11 C 3.145239 2.816632 2.418186 3.102874 3.894223 12 C 3.422624 2.905470 2.964627 3.886313 3.848909 13 O 3.315229 3.315761 3.823160 3.822389 3.372663 14 H 3.297973 3.852468 3.686759 2.437933 3.953480 15 H 3.852712 3.297464 2.437486 3.687979 4.739033 16 O 4.280546 3.454363 3.462647 4.931481 4.640136 17 O 3.454523 4.281373 4.931660 3.461491 3.245055 18 C 2.484838 2.892209 2.536366 1.485623 3.487273 19 H 3.347805 3.808040 3.317509 2.156884 4.280901 20 H 3.032539 3.523642 3.259005 2.099748 3.922594 21 C 2.892273 2.484887 1.485629 2.536347 3.991740 22 H 3.807726 3.347654 2.156867 3.317090 4.898410 23 H 3.524248 3.032935 2.099763 3.259418 4.575814 6 7 8 9 10 6 H 0.000000 7 H 2.506728 0.000000 8 H 4.302933 4.937713 0.000000 9 C 3.850089 4.547802 3.071701 0.000000 10 C 3.894438 3.786724 2.760485 1.492029 0.000000 11 C 3.433908 2.760140 3.787303 2.307683 1.361388 12 C 3.029671 3.072999 4.547292 2.276529 2.307688 13 O 3.373700 4.200936 4.199528 1.409524 2.351871 14 H 4.739091 4.453088 2.493761 2.261934 1.090551 15 H 3.952445 2.492642 4.454430 3.375761 2.223624 16 O 3.244408 3.199438 5.672231 3.406398 3.511469 17 O 4.641890 5.672851 3.197406 1.218412 2.505801 18 C 3.991667 3.518411 2.204383 3.920779 2.836474 19 H 4.898784 4.179161 2.481775 4.010327 2.742216 20 H 4.575089 4.214641 2.590308 4.900605 3.922902 21 C 3.487314 2.204360 3.518346 4.340393 3.180504 22 H 4.280788 2.481951 4.178584 4.613949 3.260049 23 H 3.922943 2.589967 4.215073 5.395798 4.293383 11 12 13 14 15 11 C 0.000000 12 C 1.492044 0.000000 13 O 2.351875 1.409520 0.000000 14 H 2.223615 3.375778 3.372390 0.000000 15 H 1.090556 2.261943 3.372379 2.758345 0.000000 16 O 2.505825 1.218412 2.239542 4.562906 2.925645 17 O 3.511460 3.406401 2.239554 2.925617 4.562877 18 C 3.181615 4.341136 4.691014 2.602034 3.313581 19 H 3.262201 4.615578 4.946932 2.125696 3.293195 20 H 4.294341 5.396231 5.697667 3.597400 4.373391 21 C 2.836569 3.921482 4.691136 3.311531 2.602693 22 H 2.741750 4.010808 4.946520 3.289787 2.126154 23 H 3.922841 4.901337 5.698059 4.371455 3.597535 16 17 18 19 20 16 O 0.000000 17 O 4.444937 0.000000 18 C 5.309673 4.627301 0.000000 19 H 5.660844 4.674563 1.122345 0.000000 20 H 6.319641 5.474839 1.128027 1.797881 0.000000 21 C 4.628601 5.308652 1.522919 2.178511 2.163907 22 H 4.676032 5.658818 2.178508 2.289184 2.891266 23 H 5.476169 6.319023 2.163894 2.890843 2.239136 21 22 23 21 C 0.000000 22 H 1.122347 0.000000 23 H 1.128025 1.797896 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): 1.2364415 0.8371103 0.6403259 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 466.2623119178 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000211 0.000000 0.000068 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) = -0.663253403391E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.82D-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 6 -0.000141398 -0.000733317 -0.000377301 2 6 -0.000137505 0.000733437 -0.000374351 3 6 0.009900326 0.002568105 0.007776061 4 6 0.009887863 -0.002559808 0.007769640 5 1 -0.000454254 0.000093179 -0.000282706 6 1 -0.000453977 -0.000093472 -0.000282140 7 1 0.001295063 0.000304381 0.000915667 8 1 0.001294142 -0.000303590 0.000915230 9 6 -0.003537878 0.000222521 -0.002188457 10 6 -0.008668697 0.000569823 -0.009357987 11 6 -0.008668311 -0.000575532 -0.009356567 12 6 -0.003539021 -0.000226539 -0.002191695 13 8 -0.000828757 -0.000001668 0.003304049 14 1 -0.000116892 -0.000073963 0.000108628 15 1 -0.000115975 0.000074018 0.000110053 16 8 0.000283845 0.000476014 0.001104731 17 8 0.000281021 -0.000477075 0.001107611 18 6 0.001989670 -0.000030489 0.001177864 19 1 -0.000551846 0.000057793 0.000175056 20 1 0.000423079 0.000054078 -0.000702586 21 6 0.001989965 0.000034401 0.001177759 22 1 -0.000553467 -0.000057585 0.000175884 23 1 0.000423004 -0.000054711 -0.000704443 ------------------------------------------------------------------- Cartesian Forces: Max 0.009900326 RMS 0.003241972 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 = 0.000000722 at pt 34 Maximum DWI gradient std dev = 0.005105365 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 1.81155 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930568 -0.719324 1.413201 2 6 0 0.930702 0.721066 1.412566 3 6 0 1.493443 1.391144 0.380832 4 6 0 1.493308 -1.390405 0.382120 5 1 0 0.351983 -1.236064 2.194594 6 1 0 0.352329 1.238608 2.193586 7 1 0 1.340946 2.474327 0.250708 8 1 0 1.340557 -2.473653 0.252852 9 6 0 -1.410112 -1.138287 -0.265643 10 6 0 -0.292462 -0.679575 -1.142121 11 6 0 -0.293019 0.679917 -1.142074 12 6 0 -1.410995 1.137642 -0.265472 13 8 0 -2.080282 -0.000617 0.227836 14 1 0 0.278753 -1.380716 -1.751182 15 1 0 0.277521 1.381582 -1.751171 16 8 0 -1.865531 2.222443 0.052021 17 8 0 -1.863849 -2.223491 0.051615 18 6 0 2.492027 -0.761558 -0.519545 19 1 0 2.376713 -1.144512 -1.568412 20 1 0 3.502232 -1.118840 -0.167072 21 6 0 2.491815 0.761349 -0.520564 22 1 0 2.375746 1.142863 -1.569875 23 1 0 3.502136 1.119368 -0.169181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440391 0.000000 3 C 2.415924 1.352832 0.000000 4 C 1.352832 2.415917 2.781549 0.000000 5 H 1.101070 2.185599 3.390411 2.147442 0.000000 6 H 2.185602 1.101070 2.147436 3.390420 2.474672 7 H 3.423333 2.142927 1.101578 3.869966 4.303922 8 H 2.142935 3.423324 3.869936 1.101576 2.505847 9 C 2.910812 3.428263 3.904687 2.985466 3.027756 10 C 2.833205 3.159802 3.129971 2.453073 3.443641 11 C 3.159821 2.832908 2.452862 3.130553 3.901329 12 C 3.427708 2.910822 2.986256 3.904532 3.846362 13 O 3.314641 3.315182 3.838218 3.837429 3.363091 14 H 3.297821 3.853807 3.701914 2.454835 3.949106 15 H 3.854028 3.297295 2.454383 3.703104 4.735682 16 O 4.280768 3.453133 3.475900 4.944030 4.633493 17 O 3.453288 4.281602 4.944227 3.474733 3.236863 18 C 2.485044 2.892915 2.538104 1.485223 3.488767 19 H 3.340978 3.802309 3.318021 2.155329 4.274123 20 H 3.044722 3.534584 3.261204 2.100270 3.938944 21 C 2.892980 2.485093 1.485228 2.538090 3.992571 22 H 3.801976 3.340810 2.155310 3.317593 4.891435 23 H 3.535207 3.045134 2.100292 3.261638 4.589004 6 7 8 9 10 6 H 0.000000 7 H 2.505821 0.000000 8 H 4.303942 4.947981 0.000000 9 C 3.847549 4.570111 3.101325 0.000000 10 C 3.901554 3.815114 2.798467 1.492572 0.000000 11 C 3.443143 2.798140 3.815677 2.306923 1.359492 12 C 3.027618 3.102635 4.569590 2.275929 2.306926 13 O 3.364141 4.222638 4.221217 1.409590 2.352460 14 H 4.735765 4.471820 2.517557 2.262270 1.090340 15 H 3.948056 2.516443 4.473141 3.377076 2.223554 16 O 3.236223 3.222486 5.689697 3.406291 3.510303 17 O 4.635258 5.690329 3.220449 1.218277 2.505581 18 C 3.992498 3.519833 2.203123 3.928495 2.854418 19 H 4.891831 4.180670 2.481379 4.004659 2.742697 20 H 4.588263 4.213852 2.585478 4.913371 3.942509 21 C 3.488808 2.203101 3.519774 4.347256 3.196060 22 H 4.273993 2.481558 4.180088 4.608403 3.259384 23 H 3.939311 2.585143 4.214302 5.407078 4.310660 11 12 13 14 15 11 C 0.000000 12 C 1.492586 0.000000 13 O 2.352464 1.409586 0.000000 14 H 2.223544 3.377086 3.374350 0.000000 15 H 1.090344 2.262277 3.374342 2.762299 0.000000 16 O 2.505601 1.218276 2.240317 4.564236 2.924247 17 O 3.510296 3.406294 2.240328 2.924224 4.564215 18 C 3.197166 4.347998 4.695063 2.607464 3.318733 19 H 3.261561 4.610055 4.939617 2.119112 3.289553 20 H 4.311622 5.407512 5.707087 3.601222 4.377241 21 C 2.854507 3.929197 4.695186 3.316702 2.608099 22 H 2.742196 4.005109 4.939180 3.286138 2.119529 23 H 3.942441 4.914108 5.707485 4.375311 3.601332 16 17 18 19 20 16 O 0.000000 17 O 4.445934 0.000000 18 C 5.312180 4.630024 0.000000 19 H 5.653213 4.665946 1.122530 0.000000 20 H 6.326536 5.482965 1.128008 1.797555 0.000000 21 C 4.631318 5.311165 1.522907 2.177967 2.163565 22 H 4.667383 5.651170 2.177965 2.287375 2.890005 23 H 5.484300 6.325919 2.163552 2.889563 2.238210 21 22 23 21 C 0.000000 22 H 1.122532 0.000000 23 H 1.128005 1.797568 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): 1.2330573 0.8331704 0.6383932 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 465.8067577801 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000232 0.000000 0.000064 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) = -0.683459281263E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=3.72D-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 6 -0.000109953 -0.000518316 -0.000313146 2 6 -0.000105914 0.000518543 -0.000310167 3 6 0.008890021 0.002009447 0.006839977 4 6 0.008880228 -0.002002435 0.006835006 5 1 -0.000355673 0.000065573 -0.000234498 6 1 -0.000355234 -0.000065780 -0.000233899 7 1 0.001256646 0.000253033 0.000891949 8 1 0.001255796 -0.000252303 0.000891554 9 6 -0.003459199 0.000180373 -0.002218909 10 6 -0.007855395 0.000399107 -0.008266309 11 6 -0.007854279 -0.000403707 -0.008264225 12 6 -0.003460007 -0.000184001 -0.002220944 13 8 -0.000725047 -0.000001411 0.002999565 14 1 -0.000200976 -0.000051211 -0.000021166 15 1 -0.000200201 0.000051247 -0.000019913 16 8 0.000141093 0.000398275 0.001102707 17 8 0.000139062 -0.000399171 0.001105482 18 6 0.002162977 -0.000018813 0.001177829 19 1 -0.000492318 0.000062720 0.000181304 20 1 0.000389853 0.000029933 -0.000640151 21 6 0.002162593 0.000021992 0.001177587 22 1 -0.000493681 -0.000062581 0.000182093 23 1 0.000389606 -0.000030513 -0.000641727 ------------------------------------------------------------------- Cartesian Forces: Max 0.008890021 RMS 0.002913916 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 = 0.000000151 at pt 34 Maximum DWI gradient std dev = 0.004387917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 2.07039 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930457 -0.720120 1.412710 2 6 0 0.930598 0.721863 1.412079 3 6 0 1.507097 1.393984 0.391267 4 6 0 1.506948 -1.393234 0.392547 5 1 0 0.345725 -1.235125 2.190718 6 1 0 0.346081 1.237665 2.189721 7 1 0 1.364398 2.479248 0.267307 8 1 0 1.363994 -2.478561 0.269445 9 6 0 -1.415583 -1.138020 -0.269185 10 6 0 -0.304633 -0.678821 -1.154705 11 6 0 -0.305188 0.679156 -1.154653 12 6 0 -1.416467 1.137370 -0.269017 13 8 0 -2.081149 -0.000618 0.231278 14 1 0 0.275030 -1.382209 -1.752810 15 1 0 0.273813 1.383078 -1.752778 16 8 0 -1.865474 2.222904 0.053352 17 8 0 -1.863794 -2.223953 0.052949 18 6 0 2.495576 -0.761530 -0.517645 19 1 0 2.367781 -1.143495 -1.565637 20 1 0 3.510269 -1.118714 -0.178406 21 6 0 2.495363 0.761327 -0.518664 22 1 0 2.366789 1.141848 -1.567089 23 1 0 3.510170 1.119234 -0.180543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441983 0.000000 3 C 2.417705 1.351354 0.000000 4 C 1.351353 2.417697 2.787218 0.000000 5 H 1.101108 2.185899 3.391021 2.146359 0.000000 6 H 2.185902 1.101108 2.146353 3.391029 2.472791 7 H 3.425815 2.141749 1.101602 3.877128 4.305087 8 H 2.141757 3.425807 3.877102 1.101601 2.504854 9 C 2.916730 3.433712 3.922920 3.007360 3.027005 10 C 2.849345 3.174285 3.157358 2.487207 3.453157 11 C 3.174294 2.849053 2.487011 3.157921 3.908921 12 C 3.433151 2.916752 3.008164 3.922752 3.845042 13 O 3.314097 3.314648 3.853054 3.852250 3.354569 14 H 3.299767 3.856606 3.717835 2.473925 3.946903 15 H 3.856804 3.299226 2.473466 3.718999 4.734059 16 O 4.280943 3.452142 3.489346 4.956283 4.627710 17 O 3.452289 4.281786 4.956494 3.488169 3.229522 18 C 2.485474 2.893691 2.539577 1.484885 3.490183 19 H 3.334021 3.796294 3.317988 2.153576 4.267003 20 H 3.057116 3.545711 3.263568 2.101105 3.954825 21 C 2.893755 2.485522 1.484890 2.539567 3.993434 22 H 3.795942 3.333838 2.153555 3.317550 4.884241 23 H 3.546349 3.057538 2.101132 3.264019 4.602129 6 7 8 9 10 6 H 0.000000 7 H 2.504830 0.000000 8 H 4.305107 4.957809 0.000000 9 C 3.846240 4.593555 3.132606 0.000000 10 C 3.909160 3.844630 2.837530 1.493057 0.000000 11 C 3.452668 2.837220 3.845179 2.306331 1.357978 12 C 3.026884 3.133925 4.593023 2.275390 2.306332 13 O 3.355636 4.245330 4.243898 1.409654 2.353065 14 H 4.734167 4.492042 2.545063 2.262508 1.090180 15 H 3.945841 2.543955 4.493343 3.378023 2.223447 16 O 3.228892 3.247085 5.707883 3.406206 3.509364 17 O 4.629486 5.708526 3.245044 1.218160 2.505363 18 C 3.993362 3.521130 2.201858 3.937085 2.872952 19 H 4.884661 4.182191 2.481434 3.999333 2.743462 20 H 4.601373 4.212927 2.579971 4.926726 3.962340 21 C 3.490224 2.201837 3.521077 4.354912 3.212250 22 H 4.266856 2.481619 4.181604 4.603117 3.259047 23 H 3.955204 2.579640 4.213393 5.419049 4.328361 11 12 13 14 15 11 C 0.000000 12 C 1.493068 0.000000 13 O 2.353070 1.409651 0.000000 14 H 2.223437 3.378029 3.375941 0.000000 15 H 1.090184 2.262513 3.375935 2.765287 0.000000 16 O 2.505379 1.218160 2.241032 4.565174 2.923005 17 O 3.509359 3.406209 2.241041 2.922989 4.565160 18 C 3.213352 4.355653 4.699604 2.615664 3.325827 19 H 3.261246 4.604791 4.932348 2.114623 3.286837 20 H 4.329330 5.419488 5.716811 3.607624 4.383179 21 C 2.873033 3.937784 4.699727 3.323814 2.616275 22 H 2.742926 3.999754 4.931886 3.283414 2.114999 23 H 3.962261 4.927464 5.717212 4.381252 3.607706 16 17 18 19 20 16 O 0.000000 17 O 4.446857 0.000000 18 C 5.315227 4.633396 0.000000 19 H 5.645725 4.657622 1.122727 0.000000 20 H 6.333935 5.491414 1.127947 1.797304 0.000000 21 C 4.634685 5.314215 1.522857 2.177332 2.163414 22 H 4.659030 5.643666 2.177330 2.285343 2.888966 23 H 5.492754 6.333317 2.163403 2.888508 2.237949 21 22 23 21 C 0.000000 22 H 1.122730 0.000000 23 H 1.127944 1.797315 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): 1.2297809 0.8290574 0.6363861 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 465.3395604742 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000252 0.000000 0.000062 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) = -0.701667276334E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.00D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=3.60D-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 6 -0.000032044 -0.000370960 -0.000270435 2 6 -0.000028086 0.000371294 -0.000267521 3 6 0.007957045 0.001549822 0.006000340 4 6 0.007949436 -0.001543908 0.005996560 5 1 -0.000273120 0.000044703 -0.000193905 6 1 -0.000272586 -0.000044841 -0.000193293 7 1 0.001180713 0.000198435 0.000839832 8 1 0.001179971 -0.000197789 0.000839498 9 6 -0.003292310 0.000136625 -0.002131086 10 6 -0.007113126 0.000287033 -0.007279214 11 6 -0.007111648 -0.000290840 -0.007276709 12 6 -0.003292742 -0.000139801 -0.002132079 13 8 -0.000668996 -0.000001168 0.002621152 14 1 -0.000252585 -0.000032741 -0.000109959 15 1 -0.000251927 0.000032755 -0.000108851 16 8 -0.000019678 0.000317242 0.001061056 17 8 -0.000020975 -0.000317956 0.001063623 18 6 0.002253078 -0.000010463 0.001153595 19 1 -0.000424375 0.000061697 0.000183771 20 1 0.000353829 0.000014044 -0.000566401 21 6 0.002252172 0.000012983 0.001153244 22 1 -0.000425513 -0.000061613 0.000184497 23 1 0.000353468 -0.000014553 -0.000567716 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957045 RMS 0.002610835 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 = 0.000000174 at pt 15 Maximum DWI gradient std dev = 0.004124918 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 2.32924 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930495 -0.720753 1.412259 2 6 0 0.930643 0.722496 1.411634 3 6 0 1.520711 1.396405 0.401438 4 6 0 1.520550 -1.395646 0.402713 5 1 0 0.340399 -1.234425 2.187137 6 1 0 0.340768 1.236962 2.186152 7 1 0 1.388631 2.483820 0.284464 8 1 0 1.388213 -2.483120 0.286597 9 6 0 -1.421320 -1.137792 -0.272903 10 6 0 -0.316898 -0.678203 -1.167061 11 6 0 -0.317450 0.678532 -1.167004 12 6 0 -1.422204 1.137137 -0.272736 13 8 0 -2.082072 -0.000620 0.234577 14 1 0 0.269828 -1.383282 -1.756003 15 1 0 0.268626 1.384154 -1.755949 16 8 0 -1.865634 2.223314 0.054760 17 8 0 -1.863955 -2.224364 0.054360 18 6 0 2.499633 -0.761489 -0.515578 19 1 0 2.359290 -1.142440 -1.562548 20 1 0 3.518454 -1.118828 -0.189426 21 6 0 2.499418 0.761289 -0.516598 22 1 0 2.358274 1.140795 -1.563988 23 1 0 3.518350 1.119339 -0.191588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443250 0.000000 3 C 2.419189 1.350122 0.000000 4 C 1.350122 2.419181 2.792052 0.000000 5 H 1.101139 2.186168 3.391625 2.145441 0.000000 6 H 2.186170 1.101139 2.145435 3.391632 2.471387 7 H 3.427987 2.140683 1.101634 3.883509 4.306309 8 H 2.140691 3.427981 3.883486 1.101633 2.503838 9 C 2.923137 3.439487 3.941122 3.029447 3.027341 10 C 2.865430 3.188727 3.184493 2.520938 3.462956 11 C 3.188725 2.865142 2.520752 3.185038 3.916941 12 C 3.438918 2.923169 3.030261 3.940942 3.844743 13 O 3.313773 3.314334 3.867760 3.866944 3.347108 14 H 3.303530 3.860687 3.734424 2.494897 3.946579 15 H 3.860861 3.302974 2.494432 3.735562 4.733924 16 O 4.281200 3.451481 3.503041 4.968318 4.622723 17 O 3.451621 4.282050 4.968541 3.501857 3.223025 18 C 2.486043 2.894493 2.540810 1.484593 3.491507 19 H 3.326974 3.790090 3.317559 2.151708 4.259638 20 H 3.069428 3.556773 3.265960 2.102112 3.970068 21 C 2.894556 2.486089 1.484598 2.540804 3.994298 22 H 3.789718 3.326775 2.151686 3.317111 4.876928 23 H 3.557423 3.069859 2.102143 3.266427 4.614965 6 7 8 9 10 6 H 0.000000 7 H 2.503815 0.000000 8 H 4.306328 4.966940 0.000000 9 C 3.845955 4.617636 3.164873 0.000000 10 C 3.917195 3.874809 2.877194 1.493482 0.000000 11 C 3.462478 2.876898 3.875342 2.305858 1.356734 12 C 3.027237 3.166200 4.617094 2.274930 2.305857 13 O 3.348195 4.268573 4.267129 1.409713 2.353625 14 H 4.734058 4.513281 2.575391 2.262705 1.090063 15 H 3.945508 2.574289 4.514563 3.378692 2.223273 16 O 3.222411 3.272747 5.726411 3.406143 3.508593 17 O 4.624513 5.727064 3.270701 1.218058 2.505169 18 C 3.994228 3.522275 2.200626 3.946438 2.892095 19 H 4.877371 4.183706 2.481884 3.994524 2.744797 20 H 4.614197 4.211863 2.574066 4.940516 3.982442 21 C 3.491546 2.200605 3.522228 4.363266 3.229067 22 H 4.259476 2.482076 4.183114 4.598282 3.259271 23 H 3.970455 2.573739 4.212346 5.431537 4.346473 11 12 13 14 15 11 C 0.000000 12 C 1.493492 0.000000 13 O 2.353629 1.409710 0.000000 14 H 2.223261 3.378693 3.377218 0.000000 15 H 1.090066 2.262708 3.377214 2.767437 0.000000 16 O 2.505181 1.218057 2.241664 4.565807 2.921972 17 O 3.508591 3.406145 2.241672 2.921962 4.565800 18 C 3.230166 4.364008 4.704644 2.626273 3.334621 19 H 3.261492 4.599977 4.925354 2.112175 3.285112 20 H 4.347449 5.431981 5.726784 3.616306 4.390933 21 C 2.892166 3.947133 4.704766 3.332624 2.626859 22 H 2.744227 3.994917 4.924870 3.281683 2.112511 23 H 3.982350 4.941253 5.727185 4.389009 3.616360 16 17 18 19 20 16 O 0.000000 17 O 4.447678 0.000000 18 C 5.318824 4.637428 0.000000 19 H 5.638614 4.649812 1.122928 0.000000 20 H 6.341761 5.500179 1.127857 1.797131 0.000000 21 C 4.638712 5.317814 1.522778 2.176657 2.163403 22 H 4.651193 5.636539 2.176656 2.283236 2.888137 23 H 5.501521 6.341139 2.163392 2.887663 2.238168 21 22 23 21 C 0.000000 22 H 1.122931 0.000000 23 H 1.127853 1.797142 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): 1.2266252 0.8247753 0.6343007 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 464.8625776198 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000269 0.000000 0.000062 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) = -0.718024764285E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.91D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.56D-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 6 0.000081444 -0.000270179 -0.000234954 2 6 0.000085152 0.000270610 -0.000232190 3 6 0.007121263 0.001191052 0.005265800 4 6 0.007115393 -0.001186072 0.005263008 5 1 -0.000206322 0.000030207 -0.000161075 6 1 -0.000205746 -0.000030292 -0.000160467 7 1 0.001084462 0.000148196 0.000772330 8 1 0.001083841 -0.000147637 0.000772061 9 6 -0.003076204 0.000097447 -0.001972698 10 6 -0.006453134 0.000210838 -0.006417752 11 6 -0.006451524 -0.000214064 -0.006415053 12 6 -0.003076322 -0.000100169 -0.001972849 13 8 -0.000657285 -0.000000956 0.002219099 14 1 -0.000283085 -0.000018718 -0.000169772 15 1 -0.000282520 0.000018713 -0.000168794 16 8 -0.000183837 0.000239819 0.000993752 17 8 -0.000184515 -0.000240358 0.000996023 18 6 0.002282509 -0.000006441 0.001119960 19 1 -0.000356210 0.000057110 0.000183134 20 1 0.000319492 0.000004925 -0.000490892 21 6 0.002281239 0.000008401 0.001119521 22 1 -0.000357153 -0.000057067 0.000183784 23 1 0.000319065 -0.000005363 -0.000491976 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121263 RMS 0.002339605 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 = 0.000000303 at pt 68 Maximum DWI gradient std dev = 0.004171752 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 2.58810 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930780 -0.721262 1.411851 2 6 0 0.930934 0.723006 1.411231 3 6 0 1.534297 1.398470 0.411370 4 6 0 1.534125 -1.397702 0.412640 5 1 0 0.335939 -1.233902 2.183814 6 1 0 0.336322 1.236438 2.182843 7 1 0 1.413213 2.487975 0.301863 8 1 0 1.412780 -2.487262 0.303991 9 6 0 -1.427251 -1.137606 -0.276691 10 6 0 -0.329295 -0.677685 -1.179226 11 6 0 -0.329844 0.678008 -1.179163 12 6 0 -1.428135 1.136945 -0.276523 13 8 0 -2.083111 -0.000621 0.237652 14 1 0 0.263320 -1.383998 -1.760593 15 1 0 0.262131 1.384872 -1.760519 16 8 0 -1.866055 2.223662 0.056215 17 8 0 -1.864377 -2.224713 0.055819 18 6 0 2.504169 -0.761440 -0.513342 19 1 0 2.351397 -1.141401 -1.559145 20 1 0 3.526756 -1.119098 -0.199959 21 6 0 2.503951 0.761243 -0.514362 22 1 0 2.350359 1.139755 -1.560574 23 1 0 3.526645 1.119601 -0.202144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444269 0.000000 3 C 2.420426 1.349081 0.000000 4 C 1.349081 2.420418 2.796172 0.000000 5 H 1.101164 2.186411 3.392197 2.144653 0.000000 6 H 2.186413 1.101164 2.144648 3.392204 2.470340 7 H 3.429871 2.139720 1.101668 3.889135 4.307508 8 H 2.139727 3.429866 3.889115 1.101667 2.502845 9 C 2.929987 3.445576 3.959277 3.051651 3.028563 10 C 2.881556 3.203214 3.211447 2.554368 3.473032 11 C 3.203199 2.881272 2.554189 3.211976 3.925338 12 C 3.444999 2.930028 3.052473 3.959087 3.845274 13 O 3.313850 3.314422 3.882431 3.881604 3.340708 14 H 3.308946 3.865960 3.751658 2.517554 3.947930 15 H 3.866112 3.308377 2.517080 3.752773 4.735101 16 O 4.281660 3.451258 3.517025 4.980215 4.618463 17 O 3.451389 4.282517 4.980447 3.515834 3.217369 18 C 2.486671 2.895276 2.541841 1.484337 3.492719 19 H 3.319862 3.783763 3.316855 2.149781 4.252102 20 H 3.081444 3.567572 3.268298 2.103206 3.984579 21 C 2.895339 2.486715 1.484341 2.541837 3.995126 22 H 3.783372 3.319649 2.149757 3.316399 4.869556 23 H 3.568232 3.081880 2.103241 3.268778 4.627351 6 7 8 9 10 6 H 0.000000 7 H 2.502823 0.000000 8 H 4.307527 4.975237 0.000000 9 C 3.846503 4.641960 3.197584 0.000000 10 C 3.925611 3.905299 2.917075 1.493855 0.000000 11 C 3.472565 2.916791 3.905819 2.305474 1.355693 12 C 3.028480 3.198916 4.641409 2.274551 2.305473 13 O 3.341817 4.292029 4.290576 1.409764 2.354109 14 H 4.735262 4.535213 2.607865 2.262897 1.089981 15 H 3.946852 2.606769 4.536476 3.379149 2.223022 16 O 3.216772 3.299061 5.744994 3.406097 3.507956 17 O 4.620268 5.745655 3.297011 1.217967 2.505016 18 C 3.995058 3.523271 2.199460 3.956459 2.911861 19 H 4.870023 4.185201 2.482664 3.990349 2.746904 20 H 4.626572 4.210685 2.568021 4.954636 4.002867 21 C 3.492756 2.199440 3.523229 4.372238 3.246512 22 H 4.251925 2.482864 4.184604 4.594025 3.260225 23 H 3.984969 2.567697 4.211183 5.444413 4.364997 11 12 13 14 15 11 C 0.000000 12 C 1.493863 0.000000 13 O 2.354113 1.409761 0.000000 14 H 2.223010 3.379148 3.378232 0.000000 15 H 1.089984 2.262898 3.378230 2.768870 0.000000 16 O 2.505025 1.217966 2.242201 4.566206 2.921176 17 O 3.507956 3.406098 2.242207 2.921172 4.566204 18 C 3.247608 4.372981 4.710198 2.639057 3.344972 19 H 3.262466 4.595742 4.918813 2.111754 3.284454 20 H 4.365982 5.444864 5.736994 3.627089 4.400340 21 C 2.911921 3.957148 4.710318 3.342990 2.639617 22 H 2.746302 3.990716 4.918306 3.281017 2.112051 23 H 4.002759 4.955369 5.737393 4.398417 3.627114 16 17 18 19 20 16 O 0.000000 17 O 4.448375 0.000000 18 C 5.322977 4.642123 0.000000 19 H 5.632046 4.642674 1.123127 0.000000 20 H 6.349967 5.509276 1.127747 1.797040 0.000000 21 C 4.643402 5.321966 1.522683 2.175982 2.163484 22 H 4.644030 5.629953 2.175982 2.281157 2.887491 23 H 5.510619 6.349339 2.163473 2.887003 2.238700 21 22 23 21 C 0.000000 22 H 1.123130 0.000000 23 H 1.127743 1.797049 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): 1.2235907 0.8203251 0.6321317 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 464.3764139238 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000281 0.000000 0.000060 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) = -0.732716691477E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=3.50D-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 6 0.000218033 -0.000200723 -0.000197642 2 6 0.000221389 0.000201226 -0.000195092 3 6 0.006382931 0.000919053 0.004631205 4 6 0.006378441 -0.000914848 0.004629233 5 1 -0.000152587 0.000020798 -0.000134517 6 1 -0.000152014 -0.000020845 -0.000133934 7 1 0.000981046 0.000105979 0.000699188 8 1 0.000980537 -0.000105502 0.000698987 9 6 -0.002842686 0.000065766 -0.001785055 10 6 -0.005873224 0.000157205 -0.005678907 11 6 -0.005871618 -0.000159978 -0.005676183 12 6 -0.002842564 -0.000068063 -0.001784612 13 8 -0.000678163 -0.000000783 0.001830241 14 1 -0.000300702 -0.000008740 -0.000210284 15 1 -0.000300213 0.000008715 -0.000209425 16 8 -0.000338875 0.000169852 0.000912259 17 8 -0.000339056 -0.000170253 0.000914158 18 6 0.002270278 -0.000005863 0.001085087 19 1 -0.000292982 0.000051117 0.000180119 20 1 0.000288723 0.000000221 -0.000419609 21 6 0.002268800 0.000007361 0.001084588 22 1 -0.000293761 -0.000051103 0.000180691 23 1 0.000288268 -0.000000593 -0.000420497 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382931 RMS 0.002101517 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 = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004366850 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 2.84696 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931406 -0.721675 1.411504 2 6 0 0.931568 0.723421 1.410890 3 6 0 1.547852 1.400239 0.421076 4 6 0 1.547672 -1.399461 0.422342 5 1 0 0.332302 -1.233501 2.180734 6 1 0 0.332700 1.236036 2.179778 7 1 0 1.437801 2.491690 0.319255 8 1 0 1.437356 -2.490965 0.321380 9 6 0 -1.433321 -1.137458 -0.280476 10 6 0 -0.341847 -0.677246 -1.191229 11 6 0 -0.342392 0.677563 -1.191161 12 6 0 -1.434204 1.136793 -0.280307 13 8 0 -2.084317 -0.000622 0.240446 14 1 0 0.255606 -1.384415 -1.766474 15 1 0 0.254430 1.385289 -1.766379 16 8 0 -1.866769 2.223940 0.057690 17 8 0 -1.865090 -2.224992 0.057296 18 6 0 2.509152 -0.761389 -0.510931 19 1 0 2.344197 -1.140402 -1.555435 20 1 0 3.535162 -1.119464 -0.209894 21 6 0 2.508931 0.761195 -0.511952 22 1 0 2.343139 1.138757 -1.556854 23 1 0 3.535042 1.119959 -0.212101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445096 0.000000 3 C 2.421461 1.348192 0.000000 4 C 1.348192 2.421454 2.799701 0.000000 5 H 1.101184 2.186623 3.392719 2.143971 0.000000 6 H 2.186625 1.101184 2.143966 3.392726 2.469537 7 H 3.431495 2.138858 1.101700 3.894067 4.308628 8 H 2.138865 3.431490 3.894048 1.101700 2.501911 9 C 2.937279 3.451997 3.977370 3.073909 3.030545 10 C 2.897821 3.217837 3.238276 2.587564 3.483394 11 C 3.217809 2.897541 2.587391 3.238790 3.934089 12 C 3.451412 2.937329 3.074736 3.977171 3.846500 13 O 3.314496 3.315078 3.897139 3.896304 3.335380 14 H 3.315942 3.872407 3.769558 2.541766 3.950836 15 H 3.872536 3.315361 2.541283 3.770651 4.737492 16 O 4.282435 3.451579 3.531313 4.992035 4.614881 17 O 3.451700 4.283299 4.992275 3.530114 3.212565 18 C 2.487291 2.896002 2.542709 1.484108 3.493798 19 H 3.312709 3.777359 3.315964 2.147828 4.244450 20 H 3.093010 3.577969 3.270539 2.104337 3.998302 21 C 2.896062 2.487332 1.484112 2.542707 3.995884 22 H 3.776949 3.312482 2.147803 3.315499 4.862164 23 H 3.578635 3.093448 2.104375 3.271030 4.639179 6 7 8 9 10 6 H 0.000000 7 H 2.501891 0.000000 8 H 4.308648 4.982655 0.000000 9 C 3.847747 4.666233 3.230324 0.000000 10 C 3.934381 3.935843 2.956877 1.494183 0.000000 11 C 3.482940 2.956603 3.936349 2.305162 1.354808 12 C 3.030482 3.231661 4.665674 2.274251 2.305160 13 O 3.336512 4.315454 4.313993 1.409805 2.354510 14 H 4.737680 4.557635 2.641991 2.263106 1.089928 15 H 3.949754 2.640900 4.558880 3.379447 2.222699 16 O 3.211990 3.325701 5.763428 3.406058 3.507430 17 O 4.616701 5.764095 3.323648 1.217885 2.504916 18 C 3.995818 3.524134 2.198390 3.967068 2.932248 19 H 4.862654 4.186659 2.483710 3.986875 2.749908 20 H 4.638391 4.209436 2.562041 4.969016 4.023651 21 C 3.493832 2.198371 3.524097 4.381759 3.264577 22 H 4.244260 2.483918 4.186058 4.590419 3.262008 23 H 3.998694 2.561719 4.209948 5.457585 4.383937 11 12 13 14 15 11 C 0.000000 12 C 1.494189 0.000000 13 O 2.354514 1.409803 0.000000 14 H 2.222687 3.379444 3.379030 0.000000 15 H 1.089931 2.263106 3.379029 2.769704 0.000000 16 O 2.504922 1.217885 2.242633 4.566429 2.920624 17 O 3.507432 3.406059 2.242638 2.920626 4.566430 18 C 3.265669 4.382504 4.716279 2.653868 3.356806 19 H 3.264269 4.592155 4.912843 2.113361 3.284926 20 H 4.384930 5.458044 5.747448 3.639866 4.411307 21 C 2.932296 3.967751 4.716396 3.354838 2.654402 22 H 2.749274 3.987217 4.912315 3.281483 2.113619 23 H 4.023527 4.969743 5.747843 4.409384 3.639861 16 17 18 19 20 16 O 0.000000 17 O 4.448932 0.000000 18 C 5.327682 4.647473 0.000000 19 H 5.626118 4.636307 1.123321 0.000000 20 H 6.358522 5.518723 1.127625 1.797030 0.000000 21 C 4.648748 5.326670 1.522585 2.175332 2.163624 22 H 4.637639 5.624009 2.175332 2.279160 2.887002 23 H 5.520065 6.357885 2.163613 2.886502 2.239424 21 22 23 21 C 0.000000 22 H 1.123325 0.000000 23 H 1.127620 1.797038 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): 1.2206707 0.8157078 0.6298748 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 463.8810560468 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000289 0.000000 0.000057 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) = -0.745939640946E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-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 6 0.000365539 -0.000152133 -0.000153037 2 6 0.000368490 0.000152691 -0.000150756 3 6 0.005735213 0.000715034 0.004086592 4 6 0.005731802 -0.000711474 0.004085299 5 1 -0.000108786 0.000014968 -0.000112288 6 1 -0.000108249 -0.000014987 -0.000111747 7 1 0.000879227 0.000072605 0.000626820 8 1 0.000878817 -0.000072197 0.000626680 9 6 -0.002614132 0.000041986 -0.001597437 10 6 -0.005366627 0.000118367 -0.005050660 11 6 -0.005365107 -0.000120774 -0.005048039 12 6 -0.002613857 -0.000043909 -0.001596613 13 8 -0.000717553 -0.000000645 0.001477483 14 1 -0.000310549 -0.000002097 -0.000237833 15 1 -0.000310123 0.000002056 -0.000237086 16 8 -0.000475857 0.000109413 0.000824593 17 8 -0.000475670 -0.000109713 0.000826084 18 6 0.002230329 -0.000007227 0.001051632 19 1 -0.000237213 0.000045118 0.000175364 20 1 0.000261928 -0.000002045 -0.000355640 21 6 0.002228765 0.000008361 0.001051093 22 1 -0.000237857 -0.000045126 0.000175862 23 1 0.000261471 0.000001729 -0.000356367 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735213 RMS 0.001895251 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 = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004593054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 3.10582 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932460 -0.722013 1.411254 2 6 0 0.932628 0.723760 1.410645 3 6 0 1.561363 1.401762 0.430560 4 6 0 1.561176 -1.400977 0.431824 5 1 0 0.329477 -1.233178 2.177912 6 1 0 0.329891 1.235713 2.176970 7 1 0 1.462133 2.494969 0.336449 8 1 0 1.461678 -2.494232 0.338572 9 6 0 -1.439496 -1.137344 -0.284219 10 6 0 -0.354560 -0.676870 -1.203094 11 6 0 -0.355102 0.677181 -1.203019 12 6 0 -1.440379 1.136674 -0.284048 13 8 0 -2.085733 -0.000623 0.242926 14 1 0 0.246753 -1.384587 -1.773567 15 1 0 0.245590 1.385461 -1.773452 16 8 0 -1.867791 2.224146 0.059157 17 8 0 -1.866112 -2.225198 0.058766 18 6 0 2.514549 -0.761342 -0.508343 19 1 0 2.337738 -1.139454 -1.551436 20 1 0 3.543657 -1.119887 -0.219169 21 6 0 2.514324 0.761150 -0.509365 22 1 0 2.336661 1.137807 -1.552844 23 1 0 3.543527 1.120376 -0.221396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445773 0.000000 3 C 2.422334 1.347427 0.000000 4 C 1.347427 2.422327 2.802739 0.000000 5 H 1.101200 2.186800 3.393183 2.143376 0.000000 6 H 2.186801 1.101200 2.143371 3.393189 2.468892 7 H 3.432890 2.138096 1.101728 3.898372 4.309638 8 H 2.138102 3.432886 3.898355 1.101727 2.501061 9 C 2.945047 3.458792 3.995388 3.096167 3.033239 10 C 2.914323 3.232684 3.265011 2.620560 3.494079 11 C 3.232644 2.914045 2.620389 3.265512 3.943199 12 C 3.458198 2.945105 3.096996 3.995181 3.848355 13 O 3.315853 3.316444 3.911930 3.911088 3.331156 14 H 3.324497 3.880045 3.788154 2.567435 3.955243 15 H 3.880153 3.323905 2.566942 3.789227 4.741053 16 O 4.283622 3.452539 3.545892 5.003819 4.611962 17 O 3.452650 4.284492 5.004063 3.544688 3.208659 18 C 2.487851 2.896638 2.543447 1.483902 3.494729 19 H 3.305540 3.770918 3.314943 2.145871 4.236735 20 H 3.104019 3.587868 3.272668 2.105477 4.011207 21 C 2.896696 2.487890 1.483906 2.543447 3.996543 22 H 3.770490 3.305300 2.145845 3.314469 4.854781 23 H 3.588540 3.104457 2.105517 3.273168 4.650377 6 7 8 9 10 6 H 0.000000 7 H 2.501043 0.000000 8 H 4.309657 4.989202 0.000000 9 C 3.849621 4.690243 3.262794 0.000000 10 C 3.943511 3.966249 2.996375 1.494474 0.000000 11 C 3.493637 2.996108 3.966744 2.304909 1.354050 12 C 3.033195 3.264132 4.689677 2.274019 2.304906 13 O 3.332310 4.338672 4.337206 1.409836 2.354833 14 H 4.741268 4.580422 2.677402 2.263343 1.089899 15 H 3.954157 2.676316 4.581652 3.379626 2.222318 16 O 3.208104 3.352406 5.781568 3.406018 3.506998 17 O 4.613797 5.782240 3.350351 1.217812 2.504875 18 C 3.996481 3.524885 2.197433 3.978201 2.953236 19 H 4.855293 4.188057 2.484962 3.984136 2.753869 20 H 4.649583 4.208163 2.556274 4.983608 4.044808 21 C 3.494760 2.197415 3.524851 4.391772 3.283239 22 H 4.236534 2.485179 4.187453 4.587492 3.264667 23 H 4.011598 2.555954 4.208688 5.470993 4.403283 11 12 13 14 15 11 C 0.000000 12 C 1.494479 0.000000 13 O 2.354837 1.409833 0.000000 14 H 2.222305 3.379621 3.379658 0.000000 15 H 1.089902 2.263341 3.379656 2.770048 0.000000 16 O 2.504879 1.217811 2.242959 4.566522 2.920313 17 O 3.507001 3.406018 2.242962 2.920320 4.566527 18 C 3.284329 4.392519 4.722889 2.670603 3.370079 19 H 3.266947 4.589248 4.907520 2.116990 3.286574 20 H 4.404286 5.471461 5.758151 3.654557 4.423777 21 C 2.953271 3.978876 4.723003 3.368125 2.671110 22 H 2.753206 3.984454 4.906972 3.283124 2.117209 23 H 4.044665 4.984326 5.758541 4.421853 3.654522 16 17 18 19 20 16 O 0.000000 17 O 4.449344 0.000000 18 C 5.332925 4.653458 0.000000 19 H 5.620879 4.630760 1.123510 0.000000 20 H 6.367400 5.528522 1.127492 1.797097 0.000000 21 C 4.654729 5.331910 1.522492 2.174716 2.163803 22 H 4.632072 5.618753 2.174717 2.277262 2.886644 23 H 5.529862 6.366753 2.163792 2.886133 2.240264 21 22 23 21 C 0.000000 22 H 1.123514 0.000000 23 H 1.127487 1.797104 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): 1.2178531 0.8109270 0.6275285 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 463.3763137157 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000294 0.000000 0.000053 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) = -0.757886110064E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=3.33D-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 6 0.000513805 -0.000117434 -0.000098463 2 6 0.000516320 0.000118030 -0.000096489 3 6 0.005169267 0.000561355 0.003621121 4 6 0.005166683 -0.000558322 0.003620374 5 1 -0.000072330 0.000011413 -0.000092729 6 1 -0.000071848 -0.000011413 -0.000092245 7 1 0.000784062 0.000047330 0.000558933 8 1 0.000783739 -0.000046980 0.000558850 9 6 -0.002403660 0.000025123 -0.001426776 10 6 -0.004925616 0.000089641 -0.004518928 11 6 -0.004924224 -0.000091745 -0.004516495 12 6 -0.002403302 -0.000026728 -0.001425747 13 8 -0.000762979 -0.000000536 0.001171872 14 1 -0.000315567 0.000002016 -0.000256185 15 1 -0.000315193 -0.000002070 -0.000255540 16 8 -0.000589817 0.000059461 0.000735612 17 8 -0.000589375 -0.000059701 0.000736682 18 6 0.002172045 -0.000009209 0.001019165 19 1 -0.000189587 0.000039745 0.000169361 20 1 0.000238826 -0.000003116 -0.000300087 21 6 0.002170484 0.000010058 0.001018604 22 1 -0.000190120 -0.000039766 0.000169793 23 1 0.000238385 0.000002846 -0.000300683 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169267 RMS 0.001718182 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 = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004782636 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 3.36468 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934011 -0.722290 1.411148 2 6 0 0.934186 0.724039 1.410544 3 6 0 1.574803 1.403080 0.439826 4 6 0 1.574610 -1.402287 0.441088 5 1 0 0.327479 -1.232904 2.175387 6 1 0 0.327908 1.235439 2.174459 7 1 0 1.486014 2.497833 0.353304 8 1 0 1.485549 -2.497085 0.355427 9 6 0 -1.445757 -1.137257 -0.287906 10 6 0 -0.367433 -0.676546 -1.214835 11 6 0 -0.367972 0.676852 -1.214754 12 6 0 -1.446639 1.136584 -0.287732 13 8 0 -2.087380 -0.000624 0.245083 14 1 0 0.236818 -1.384566 -1.781799 15 1 0 0.235667 1.385439 -1.781665 16 8 0 -1.869122 2.224280 0.060592 17 8 0 -1.867442 -2.225332 0.060202 18 6 0 2.520320 -0.761300 -0.505581 19 1 0 2.332030 -1.138555 -1.547172 20 1 0 3.552225 -1.120346 -0.227759 21 6 0 2.520091 0.761110 -0.506604 22 1 0 2.330936 1.136907 -1.548570 23 1 0 3.552084 1.120828 -0.230004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446329 0.000000 3 C 2.423073 1.346767 0.000000 4 C 1.346767 2.423066 2.805368 0.000000 5 H 1.101212 2.186939 3.393582 2.142853 0.000000 6 H 2.186940 1.101212 2.142849 3.393588 2.468342 7 H 3.434084 2.137432 1.101750 3.902114 4.310521 8 H 2.137438 3.434081 3.902100 1.101750 2.500308 9 C 2.953350 3.466018 4.013315 3.118380 3.036664 10 C 2.931149 3.247840 3.291661 2.653359 3.505145 11 C 3.247787 2.930875 2.653190 3.292151 3.952704 12 C 3.465415 2.953414 3.119210 4.013102 3.850833 13 O 3.318029 3.318629 3.926818 3.925971 3.328082 14 H 3.334606 3.888905 3.807465 2.594461 3.961128 15 H 3.888992 3.334003 2.593958 3.808519 4.745778 16 O 4.285304 3.454219 3.560731 5.015582 4.609721 17 O 3.454320 4.286179 5.015829 3.559523 3.205713 18 C 2.488322 2.897169 2.544079 1.483716 3.495504 19 H 3.298392 3.764479 3.313829 2.143926 4.229015 20 H 3.114404 3.597210 3.274683 2.106610 4.023278 21 C 2.897223 2.488358 1.483720 2.544080 3.997089 22 H 3.764033 3.298140 2.143900 3.313348 4.847442 23 H 3.597885 3.114841 2.106651 3.275192 4.660906 6 7 8 9 10 6 H 0.000000 7 H 2.500291 0.000000 8 H 4.310539 4.994919 0.000000 9 C 3.852118 4.713843 3.294779 0.000000 10 C 3.953036 3.996375 3.035396 1.494735 0.000000 11 C 3.504715 3.035135 3.996859 2.304704 1.353398 12 C 3.036638 3.296116 4.713272 2.273841 2.304700 13 O 3.329258 4.361554 4.360083 1.409855 2.355090 14 H 4.746019 4.603496 2.713810 2.263611 1.089890 15 H 3.960041 2.712726 4.604711 3.379719 2.221893 16 O 3.205180 3.378972 5.799314 3.405968 3.506647 17 O 4.611570 5.799989 3.376916 1.217746 2.504892 18 C 3.997030 3.525539 2.196596 3.989799 2.974785 19 H 4.847977 4.189376 2.486366 3.982138 2.758804 20 H 4.660107 4.206909 2.550816 4.998372 4.066325 21 C 3.495533 2.196580 3.525509 4.402224 3.302460 22 H 4.228803 2.486592 4.188769 4.585249 3.268208 23 H 4.023667 2.550497 4.207445 5.484589 4.423015 11 12 13 14 15 11 C 0.000000 12 C 1.494740 0.000000 13 O 2.355093 1.409852 0.000000 14 H 2.221880 3.379713 3.380154 0.000000 15 H 1.089892 2.263607 3.380152 2.770005 0.000000 16 O 2.504894 1.217745 2.243183 4.566525 2.920223 17 O 3.506651 3.405968 2.243185 2.920234 4.566532 18 C 3.303549 4.402974 4.730013 2.689159 3.384748 19 H 3.270506 4.587023 4.902882 2.122613 3.289417 20 H 4.424027 5.485068 5.769099 3.671072 4.437695 21 C 2.974808 3.990467 4.730123 3.382807 2.689639 22 H 2.758113 3.982434 4.902314 3.285962 2.122794 23 H 4.066163 4.999081 5.769482 4.435770 3.671007 16 17 18 19 20 16 O 0.000000 17 O 4.449612 0.000000 18 C 5.338674 4.660039 0.000000 19 H 5.616337 4.626046 1.123693 0.000000 20 H 6.376572 5.538655 1.127353 1.797236 0.000000 21 C 4.661305 5.337655 1.522411 2.174138 2.164009 22 H 4.627340 5.614194 2.174139 2.275462 2.886395 23 H 5.539994 6.375914 2.163998 2.885875 2.241176 21 22 23 21 C 0.000000 22 H 1.123697 0.000000 23 H 1.127348 1.797241 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): 1.2151224 0.8059902 0.6250947 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 462.8620783406 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000297 0.000000 0.000048 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) = -0.768734712298E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.23D-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 6 0.000655503 -0.000091969 -0.000033478 2 6 0.000657594 0.000092595 -0.000031829 3 6 0.004675935 0.000443929 0.003224309 4 6 0.004673990 -0.000441319 0.003223992 5 1 -0.000041390 0.000009187 -0.000074735 6 1 -0.000040975 -0.000009172 -0.000074316 7 1 0.000697921 0.000028790 0.000497298 8 1 0.000697670 -0.000028487 0.000497264 9 6 -0.002216874 0.000013657 -0.001280229 10 6 -0.004542587 0.000068033 -0.004070098 11 6 -0.004541346 -0.000069886 -0.004067903 12 6 -0.002216488 -0.000014997 -0.001279122 13 8 -0.000805377 -0.000000454 0.000915865 14 1 -0.000317431 0.000004366 -0.000267600 15 1 -0.000317102 -0.000004429 -0.000267049 16 8 -0.000679267 0.000020066 0.000647840 17 8 -0.000678672 -0.000020276 0.000648506 18 6 0.002101476 -0.000010980 0.000986348 19 1 -0.000149747 0.000035135 0.000162496 20 1 0.000218896 -0.000003642 -0.000252858 21 6 0.002099976 0.000011609 0.000985779 22 1 -0.000150191 -0.000035165 0.000162870 23 1 0.000218482 0.000003409 -0.000253350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675935 RMS 0.001567022 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 = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004900602 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 3.62354 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936113 -0.722518 1.411241 2 6 0 0.936293 0.724269 1.410641 3 6 0 1.588143 1.404222 0.448875 4 6 0 1.587945 -1.403422 0.450136 5 1 0 0.326333 -1.232658 2.173221 6 1 0 0.326776 1.235194 2.172306 7 1 0 1.509300 2.500309 0.369718 8 1 0 1.508827 -2.499551 0.371842 9 6 0 -1.452094 -1.137192 -0.291540 10 6 0 -0.380456 -0.676267 -1.226463 11 6 0 -0.380990 0.676567 -1.226376 12 6 0 -1.452974 1.136515 -0.291362 13 8 0 -2.089268 -0.000625 0.246924 14 1 0 0.225859 -1.384399 -1.791089 15 1 0 0.224719 1.385271 -1.790937 16 8 0 -1.870751 2.224347 0.061967 17 8 0 -1.869070 -2.225401 0.061579 18 6 0 2.526420 -0.761265 -0.502658 19 1 0 2.327061 -1.137701 -1.542676 20 1 0 3.560843 -1.120828 -0.235665 21 6 0 2.526186 0.761077 -0.503683 22 1 0 2.325952 1.136051 -1.544065 23 1 0 3.560691 1.121304 -0.237927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446787 0.000000 3 C 2.423699 1.346194 0.000000 4 C 1.346194 2.423693 2.807644 0.000000 5 H 1.101222 2.187040 3.393917 2.142393 0.000000 6 H 2.187041 1.101222 2.142389 3.393922 2.467852 7 H 3.435102 2.136861 1.101766 3.905351 4.311273 8 H 2.136866 3.435100 3.905338 1.101766 2.499655 9 C 2.962254 3.473737 4.031134 3.140509 3.040882 10 C 2.948385 3.263379 3.318218 2.685952 3.516671 11 C 3.263314 2.948112 2.685783 3.318697 3.962664 12 C 3.473125 2.962324 3.141339 4.030917 3.853970 13 O 3.321098 3.321706 3.941793 3.940943 3.326207 14 H 3.346261 3.899009 3.827488 2.622733 3.968485 15 H 3.899077 3.345648 2.622220 3.828524 4.751676 16 O 4.287545 3.456683 3.575787 5.027322 4.608195 17 O 3.456775 4.288424 5.027572 3.574574 3.203804 18 C 2.488691 2.897589 2.544624 1.483548 3.496129 19 H 3.291312 3.758091 3.312650 2.142008 4.221353 20 H 3.124125 3.605963 3.276587 2.107726 4.034513 21 C 2.897640 2.488724 1.483552 2.544626 3.997517 22 H 3.757627 3.291049 2.141982 3.312162 4.840194 23 H 3.606639 3.124560 2.107768 3.277102 4.670744 6 7 8 9 10 6 H 0.000000 7 H 2.499640 0.000000 8 H 4.311291 4.999860 0.000000 9 C 3.855273 4.736932 3.326132 0.000000 10 C 3.963015 4.026115 3.073814 1.494972 0.000000 11 C 3.516253 3.073556 4.026591 2.304540 1.352834 12 C 3.040873 3.327466 4.736358 2.273707 2.304536 13 O 3.327404 4.383998 4.382525 1.409864 2.355292 14 H 4.751941 4.626799 2.750971 2.263909 1.089895 15 H 3.967396 2.749889 4.628000 3.379750 2.221442 16 O 3.203292 3.405233 5.816596 3.405905 3.506365 17 O 4.610057 5.817273 3.403176 1.217686 2.504963 18 C 3.997463 3.526108 2.195878 4.001807 2.996839 19 H 4.840750 4.190597 2.487875 3.980874 2.764699 20 H 4.669941 4.205705 2.545724 5.013275 4.088172 21 C 3.496156 2.195864 3.526082 4.413065 3.322188 22 H 4.221131 2.488109 4.189987 4.583676 3.272615 23 H 4.034898 2.545407 4.206252 5.498336 4.443096 11 12 13 14 15 11 C 0.000000 12 C 1.494976 0.000000 13 O 2.355295 1.409862 0.000000 14 H 2.221429 3.379744 3.380553 0.000000 15 H 1.089897 2.263904 3.380551 2.769670 0.000000 16 O 2.504963 1.217685 2.243315 4.566469 2.920325 17 O 3.506369 3.405904 2.243316 2.920340 4.566477 18 C 3.323276 4.413818 4.737617 2.709416 3.400751 19 H 3.274929 4.585468 4.898936 2.130169 3.293457 20 H 4.444119 5.498824 5.780268 3.689300 4.452991 21 C 2.996849 4.002468 4.737723 3.398821 2.709869 22 H 2.763980 3.981149 4.898351 3.289997 2.130313 23 H 4.087992 5.013974 5.780644 4.451064 3.689204 16 17 18 19 20 16 O 0.000000 17 O 4.449748 0.000000 18 C 5.344885 4.667160 0.000000 19 H 5.612475 4.622147 1.123871 0.000000 20 H 6.386000 5.549089 1.127210 1.797437 0.000000 21 C 4.668424 5.343860 1.522342 2.173595 2.164235 22 H 4.623423 5.610317 2.173597 2.273753 2.886238 23 H 5.550424 6.385330 2.164224 2.885709 2.242133 21 22 23 21 C 0.000000 22 H 1.123875 0.000000 23 H 1.127205 1.797442 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): 1.2124603 0.8009089 0.6225787 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 462.3384450399 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000297 0.000000 0.000044 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) = -0.778644647937E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.13D-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 6 0.000786132 -0.000072686 0.000040638 2 6 0.000787827 0.000073344 0.000041971 3 6 0.004246183 0.000352569 0.002886325 4 6 0.004244727 -0.000350304 0.002886335 5 1 -0.000014760 0.000007687 -0.000057700 6 1 -0.000014416 -0.000007658 -0.000057350 7 1 0.000621436 0.000015551 0.000442431 8 1 0.000621242 -0.000015285 0.000442437 9 6 -0.002054304 0.000006110 -0.001158607 10 6 -0.004210237 0.000051546 -0.003691673 11 6 -0.004209148 -0.000053195 -0.003689730 12 6 -0.002053923 -0.000007237 -0.001157499 13 8 -0.000839229 -0.000000391 0.000706588 14 1 -0.000317124 0.000005588 -0.000273592 15 1 -0.000316834 -0.000005660 -0.000273127 16 8 -0.000745309 -0.000009447 0.000562437 17 8 -0.000744640 0.000009241 0.000562733 18 6 0.002022554 -0.000012174 0.000952170 19 1 -0.000116861 0.000031205 0.000155077 20 1 0.000201578 -0.000003910 -0.000213230 21 6 0.002021146 0.000012640 0.000951605 22 1 -0.000117233 -0.000031240 0.000155400 23 1 0.000201193 0.000003707 -0.000213639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246183 RMS 0.001438235 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 = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004932005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 3.88240 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938803 -0.722706 1.411589 2 6 0 0.938988 0.724459 1.410993 3 6 0 1.601351 1.405208 0.457707 4 6 0 1.601149 -1.404401 0.458969 5 1 0 0.326070 -1.232432 2.171484 6 1 0 0.326526 1.234969 2.170580 7 1 0 1.531889 2.502427 0.385620 8 1 0 1.531409 -2.501659 0.387746 9 6 0 -1.458501 -1.137143 -0.295133 10 6 0 -0.393614 -0.676025 -1.237988 11 6 0 -0.394146 0.676321 -1.237895 12 6 0 -1.459380 1.136463 -0.294951 13 8 0 -2.091388 -0.000626 0.248468 14 1 0 0.213942 -1.384130 -1.801344 15 1 0 0.212813 1.384999 -1.801176 16 8 0 -1.872656 2.224357 0.063258 17 8 0 -1.870973 -2.225411 0.062870 18 6 0 2.532796 -0.761236 -0.499592 19 1 0 2.322802 -1.136889 -1.537986 20 1 0 3.569484 -1.121324 -0.242907 21 6 0 2.532557 0.761049 -0.500619 22 1 0 2.321677 1.135237 -1.539367 23 1 0 3.569321 1.121794 -0.245184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447164 0.000000 3 C 2.424227 1.345696 0.000000 4 C 1.345696 2.424222 2.809609 0.000000 5 H 1.101228 2.187107 3.394189 2.141987 0.000000 6 H 2.187107 1.101228 2.141984 3.394194 2.467401 7 H 3.435963 2.136374 1.101776 3.908130 4.311900 8 H 2.136378 3.435961 3.908119 1.101776 2.499100 9 C 2.971821 3.482008 4.048828 3.162523 3.045976 10 C 2.966104 3.279373 3.344667 2.718322 3.528744 11 C 3.279298 2.965834 2.718152 3.345138 3.973149 12 C 3.481389 2.971896 3.163351 4.048608 3.857823 13 O 3.325103 3.325717 3.956826 3.955974 3.325574 14 H 3.359441 3.910364 3.848197 2.652125 3.977304 15 H 3.910414 3.358820 2.651603 3.849218 4.758760 16 O 4.290394 3.459975 3.591005 5.039028 4.607430 17 O 3.460059 4.291276 5.039278 3.589789 3.203008 18 C 2.488958 2.897904 2.545092 1.483397 3.496614 19 H 3.284357 3.751805 3.311426 2.140134 4.213815 20 H 3.133168 3.614112 3.278379 2.108816 4.044918 21 C 2.897952 2.488989 1.483400 2.545094 3.997836 22 H 3.751325 3.284082 2.140107 3.310932 4.833086 23 H 3.614789 3.133600 2.108859 3.278901 4.679887 6 7 8 9 10 6 H 0.000000 7 H 2.499086 0.000000 8 H 4.311917 5.004086 0.000000 9 C 3.859142 4.759445 3.356753 0.000000 10 C 3.973517 4.055394 3.111537 1.495189 0.000000 11 C 3.528336 3.111281 4.055863 2.304409 1.352346 12 C 3.045983 3.358083 4.758868 2.273606 2.304406 13 O 3.326788 4.405930 4.404455 1.409865 2.355452 14 H 4.759048 4.650281 2.788675 2.264230 1.089911 15 H 3.976215 2.787594 4.651471 3.379742 2.220981 16 O 3.202515 3.431059 5.833368 3.405826 3.506141 17 O 4.609303 5.834046 3.429003 1.217632 2.505078 18 C 3.997785 3.526600 2.195271 4.014169 3.019331 19 H 4.833663 4.191709 2.489446 3.980318 2.771517 20 H 4.679082 4.204570 2.541023 5.028281 4.110307 21 C 3.496639 2.195257 3.526578 4.424240 3.342361 22 H 4.213583 2.489688 4.191098 4.582748 3.277851 23 H 4.045299 2.540707 4.205126 5.512194 4.463481 11 12 13 14 15 11 C 0.000000 12 C 1.495191 0.000000 13 O 2.355454 1.409862 0.000000 14 H 2.220968 3.379735 3.380881 0.000000 15 H 1.089912 2.264224 3.380879 2.769129 0.000000 16 O 2.505077 1.217631 2.243368 4.566378 2.920585 17 O 3.506146 3.405825 2.243368 2.920602 4.566387 18 C 3.343448 4.424998 4.745650 2.731233 3.418005 19 H 3.280181 4.584557 4.895670 2.139573 3.298672 20 H 4.464514 5.512693 5.791622 3.709105 4.469574 21 C 3.019328 4.014822 4.745751 3.416088 2.731661 22 H 2.770773 3.980574 4.895068 3.295207 2.139680 23 H 4.110108 5.028969 5.791990 4.467645 3.708980 16 17 18 19 20 16 O 0.000000 17 O 4.449769 0.000000 18 C 5.351502 4.674757 0.000000 19 H 5.609262 4.619022 1.124044 0.000000 20 H 6.395640 5.559774 1.127064 1.797691 0.000000 21 C 4.676017 5.350471 1.522285 2.173085 2.164477 22 H 4.620284 5.607088 2.173088 2.272127 2.886156 23 H 5.561106 6.394957 2.164465 2.885619 2.243118 21 22 23 21 C 0.000000 22 H 1.124048 0.000000 23 H 1.127059 1.797694 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): 1.2098472 0.7956979 0.6199883 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 461.8057479467 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000296 0.000000 0.000040 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) = -0.787753469713E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=3.04D-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 6 0.000903454 -0.000057615 0.000121520 2 6 0.000904795 0.000058306 0.000122556 3 6 0.003871295 0.000280351 0.002598082 4 6 0.003870209 -0.000278364 0.002598325 5 1 0.000008356 0.000006570 -0.000041372 6 1 0.000008639 -0.000006529 -0.000041087 7 1 0.000554234 0.000006349 0.000394113 8 1 0.000554086 -0.000006110 0.000394147 9 6 -0.001913689 0.000001286 -0.001059402 10 6 -0.003921567 0.000038810 -0.003372336 11 6 -0.003920628 -0.000040298 -0.003370644 12 6 -0.001913327 -0.000002252 -0.001058342 13 8 -0.000861904 -0.000000342 0.000538500 14 1 -0.000315225 0.000006159 -0.000275304 15 1 -0.000314973 -0.000006237 -0.000274916 16 8 -0.000790635 -0.000030287 0.000479948 17 8 -0.000789953 0.000030076 0.000479923 18 6 0.001937988 -0.000012737 0.000916317 19 1 -0.000089946 0.000027815 0.000147354 20 1 0.000186362 -0.000004033 -0.000180216 21 6 0.001936681 0.000013079 0.000915757 22 1 -0.000090258 -0.000027854 0.000147634 23 1 0.000186006 0.000003857 -0.000180558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921567 RMS 0.001328346 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 = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004875333 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 4.14125 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942101 -0.722860 1.412250 2 6 0 0.942291 0.724615 1.411657 3 6 0 1.614397 1.406054 0.466328 4 6 0 1.614193 -1.405241 0.467591 5 1 0 0.326715 -1.232221 2.170247 6 1 0 0.327182 1.234759 2.169353 7 1 0 1.553711 2.504219 0.400960 8 1 0 1.553226 -2.503441 0.403090 9 6 0 -1.464973 -1.137106 -0.298700 10 6 0 -0.406895 -0.675816 -1.249419 11 6 0 -0.407423 0.676107 -1.249320 12 6 0 -1.465851 1.136423 -0.298515 13 8 0 -2.093723 -0.000627 0.249742 14 1 0 0.201142 -1.383794 -1.812462 15 1 0 0.200024 1.384660 -1.812278 16 8 0 -1.874809 2.224320 0.064440 17 8 0 -1.873124 -2.225375 0.064051 18 6 0 2.539392 -0.761213 -0.496409 19 1 0 2.319209 -1.136118 -1.533142 20 1 0 3.578116 -1.121825 -0.249518 21 6 0 2.539150 0.761026 -0.497437 22 1 0 2.318071 1.134464 -1.534514 23 1 0 3.577942 1.122290 -0.251809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447475 0.000000 3 C 2.424670 1.345263 0.000000 4 C 1.345263 2.424665 2.811296 0.000000 5 H 1.101231 2.187145 3.394402 2.141629 0.000000 6 H 2.187145 1.101231 2.141626 3.394407 2.466981 7 H 3.436686 2.135962 1.101781 3.910495 4.312410 8 H 2.135966 3.436684 3.910485 1.101781 2.498635 9 C 2.982106 3.490880 4.066381 3.184393 3.052031 10 C 2.984374 3.295882 3.370993 2.750450 3.541453 11 C 3.295797 2.984105 2.750278 3.371457 3.984233 12 C 3.490255 2.982184 3.185218 4.066158 3.862454 13 O 3.330056 3.330676 3.971878 3.971024 3.326211 14 H 3.374110 3.922962 3.869551 2.682501 3.987570 15 H 3.922996 3.373482 2.681969 3.870558 4.767035 16 O 4.293885 3.464125 3.606333 5.050681 4.607473 17 O 3.464200 4.294769 5.050932 3.605113 3.203390 18 C 2.489134 2.898126 2.545491 1.483260 3.496976 19 H 3.277582 3.745674 3.310178 2.138319 4.206467 20 H 3.141532 3.621660 3.280061 2.109873 4.054511 21 C 2.898170 2.489162 1.483264 2.545494 3.998055 22 H 3.745179 3.277297 2.138291 3.309678 4.826174 23 H 3.622337 3.141961 2.109917 3.280588 4.688342 6 7 8 9 10 6 H 0.000000 7 H 2.498623 0.000000 8 H 4.312426 5.007660 0.000000 9 C 3.863787 4.781341 3.386578 0.000000 10 C 3.984617 4.084158 3.148503 1.495388 0.000000 11 C 3.541055 3.148248 4.084621 2.304307 1.351923 12 C 3.052050 3.387903 4.780762 2.273528 2.304304 13 O 3.327441 4.427290 4.425814 1.409857 2.355579 14 H 4.767343 4.673898 2.826731 2.264568 1.089935 15 H 3.986481 2.825652 4.675077 3.379709 2.220522 16 O 3.202914 3.456348 5.849602 3.405734 3.505965 17 O 4.609357 5.850279 3.454294 1.217582 2.505228 18 C 3.998008 3.527021 2.194762 4.026826 3.042191 19 H 4.826770 4.192707 2.491043 3.980437 2.779211 20 H 4.687537 4.203514 2.536718 5.043352 4.132680 21 C 3.496998 2.194750 3.527002 4.435696 3.362911 22 H 4.206226 2.491292 4.192094 4.582432 3.283874 23 H 4.054888 2.536404 4.204080 5.526125 4.484120 11 12 13 14 15 11 C 0.000000 12 C 1.495390 0.000000 13 O 2.355581 1.409855 0.000000 14 H 2.220511 3.379702 3.381159 0.000000 15 H 1.089936 2.264561 3.381156 2.768453 0.000000 16 O 2.505225 1.217581 2.243357 4.566269 2.920964 17 O 3.505969 3.405732 2.243357 2.920983 4.566279 18 C 3.363998 4.436457 4.754049 2.754454 3.436412 19 H 3.286219 4.584258 4.893054 2.150713 3.305024 20 H 4.485163 5.526635 5.803111 3.730332 4.487338 21 C 3.042175 4.027471 4.754145 3.434505 2.754857 22 H 2.778443 3.980674 4.892435 3.301555 2.150785 23 H 4.132462 5.044029 5.803470 4.485406 3.730179 16 17 18 19 20 16 O 0.000000 17 O 4.449696 0.000000 18 C 5.358463 4.682754 0.000000 19 H 5.606657 4.616618 1.124211 0.000000 20 H 6.405439 5.570653 1.126918 1.797984 0.000000 21 C 4.684012 5.357427 1.522240 2.172606 2.164728 22 H 4.617866 5.604467 2.172611 2.270583 2.886134 23 H 5.571981 6.404744 2.164716 2.885590 2.244116 21 22 23 21 C 0.000000 22 H 1.124216 0.000000 23 H 1.126913 1.797987 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): 1.2072634 0.7903746 0.6173332 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 461.2645456332 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000295 0.000000 0.000037 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) = -0.796177240490E-01 A.U. after 12 cycles NFock= 11 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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.94D-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 6 0.001006777 -0.000045500 0.000206317 2 6 0.001007824 0.000046229 0.000207104 3 6 0.003543123 0.000222666 0.002351352 4 6 0.003542313 -0.000220895 0.002351765 5 1 0.000028533 0.000005658 -0.000025705 6 1 0.000028754 -0.000005610 -0.000025480 7 1 0.000495442 0.000000158 0.000351745 8 1 0.000495327 0.000000054 0.000351802 9 6 -0.001791666 -0.000001678 -0.000978900 10 6 -0.003669942 0.000028878 -0.003101939 11 6 -0.003669150 -0.000030240 -0.003100495 12 6 -0.001791342 0.000000844 -0.000977911 13 8 -0.000872770 -0.000000307 0.000405190 14 1 -0.000312077 0.000006392 -0.000273657 15 1 -0.000311856 -0.000006475 -0.000273340 16 8 -0.000818675 -0.000043959 0.000400761 17 8 -0.000818034 0.000043724 0.000400470 18 6 0.001849807 -0.000012760 0.000879000 19 1 -0.000068019 0.000024844 0.000139524 20 1 0.000172823 -0.000004053 -0.000152767 21 6 0.001848600 0.000013016 0.000878458 22 1 -0.000068291 -0.000024883 0.000139768 23 1 0.000172499 0.000003897 -0.000153062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669942 RMS 0.001234150 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004739482 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 4.40011 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946016 -0.722985 1.413272 2 6 0 0.946209 0.724744 1.412681 3 6 0 1.627256 1.406775 0.474742 4 6 0 1.627049 -1.405955 0.476006 5 1 0 0.328283 -1.232023 2.169576 6 1 0 0.328760 1.234564 2.168691 7 1 0 1.574723 2.505718 0.415709 8 1 0 1.574233 -2.504931 0.417843 9 6 0 -1.471505 -1.137077 -0.302258 10 6 0 -0.420283 -0.675635 -1.260766 11 6 0 -0.420808 0.675920 -1.260662 12 6 0 -1.472382 1.136391 -0.302069 13 8 0 -2.096245 -0.000628 0.250775 14 1 0 0.187540 -1.383420 -1.824334 15 1 0 0.186431 1.384282 -1.824138 16 8 0 -1.877180 2.224247 0.065490 17 8 0 -1.875494 -2.225303 0.065101 18 6 0 2.546154 -0.761194 -0.493131 19 1 0 2.316235 -1.135388 -1.528182 20 1 0 3.586707 -1.122326 -0.255536 21 6 0 2.545907 0.761008 -0.494161 22 1 0 2.315084 1.133731 -1.529547 23 1 0 3.586521 1.122786 -0.257840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447730 0.000000 3 C 2.425037 1.344887 0.000000 4 C 1.344886 2.425032 2.812730 0.000000 5 H 1.101231 2.187158 3.394561 2.141313 0.000000 6 H 2.187159 1.101231 2.141310 3.394566 2.466588 7 H 3.437285 2.135615 1.101781 3.912488 4.312815 8 H 2.135619 3.437284 3.912479 1.101781 2.498250 9 C 2.993146 3.500391 4.083776 3.206092 3.059120 10 C 3.003247 3.312956 3.397180 2.782321 3.554879 11 C 3.312864 3.002979 2.782147 3.397637 3.995988 12 C 3.499761 2.993227 3.206914 4.083552 3.867921 13 O 3.335948 3.336572 3.986903 3.986049 3.328133 14 H 3.390214 3.936776 3.891493 2.713717 3.999256 15 H 3.936797 3.389580 2.713177 3.892488 4.776497 16 O 4.298038 3.469144 3.621715 5.062264 4.608368 17 O 3.469213 4.298925 5.062514 3.620494 3.205004 18 C 2.489231 2.898268 2.545828 1.483138 3.497233 19 H 3.271043 3.739751 3.308925 2.136575 4.199369 20 H 3.149229 3.628615 3.281632 2.110891 4.063315 21 C 2.898308 2.489256 1.483141 2.545831 3.998190 22 H 3.739241 3.270748 2.136547 3.308419 4.819510 23 H 3.629291 3.149655 2.110935 3.282163 4.696125 6 7 8 9 10 6 H 0.000000 7 H 2.498240 0.000000 8 H 4.312829 5.010650 0.000000 9 C 3.869266 4.802597 3.415566 0.000000 10 C 3.996385 4.112374 3.184674 1.495572 0.000000 11 C 3.554489 3.184419 4.112832 2.304227 1.351555 12 C 3.059151 3.416886 4.802017 2.273468 2.304224 13 O 3.329376 4.448030 4.446555 1.409844 2.355682 14 H 4.776822 4.697602 2.864972 2.264913 1.089963 15 H 3.998168 2.863893 4.698772 3.379663 2.220078 16 O 3.204543 3.481022 5.865283 3.405629 3.505827 17 O 4.610261 5.865959 3.478970 1.217536 2.505401 18 C 3.998147 3.527376 2.194339 4.039716 3.065344 19 H 4.820124 4.193590 2.492635 3.981189 2.787725 20 H 4.695320 4.202541 2.532802 5.058450 4.155236 21 C 3.497253 2.194328 3.527359 4.447376 3.383771 22 H 4.199120 2.492890 4.192976 4.582692 3.290635 23 H 4.063687 2.532489 4.203115 5.540088 4.504958 11 12 13 14 15 11 C 0.000000 12 C 1.495573 0.000000 13 O 2.355684 1.409842 0.000000 14 H 2.220067 3.379657 3.381400 0.000000 15 H 1.089964 2.264906 3.381397 2.767703 0.000000 16 O 2.505397 1.217536 2.243299 4.566155 2.921425 17 O 3.505831 3.405628 2.243298 2.921445 4.566165 18 C 3.384858 4.448142 4.762743 2.778908 3.455856 19 H 3.292994 4.584533 4.891047 2.163462 3.312460 20 H 4.506013 5.540609 5.814680 3.752817 4.506160 21 C 3.065316 4.040354 4.762835 3.453959 2.779287 22 H 2.786933 3.981408 4.890413 3.308987 2.163498 23 H 4.155000 5.059115 5.815030 4.504225 3.752636 16 17 18 19 20 16 O 0.000000 17 O 4.449551 0.000000 18 C 5.365706 4.691077 0.000000 19 H 5.604611 4.614873 1.124373 0.000000 20 H 6.415347 5.581667 1.126774 1.798305 0.000000 21 C 4.692332 5.364663 1.522202 2.172157 2.164984 22 H 4.616108 5.602406 2.172163 2.269119 2.886160 23 H 5.582991 6.414639 2.164972 2.885609 2.245113 21 22 23 21 C 0.000000 22 H 1.124377 0.000000 23 H 1.126768 1.798307 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): 1.2046907 0.7849576 0.6146237 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 460.7155803232 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000292 0.000000 0.000036 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) = -0.804012206741E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.52D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=2.85D-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 6 0.001096358 -0.000035562 0.000292210 2 6 0.001097161 0.000036330 0.000292783 3 6 0.003254330 0.000176361 0.002138913 4 6 0.003253722 -0.000174766 0.002139428 5 1 0.000046171 0.000004872 -0.000010757 6 1 0.000046344 -0.000004816 -0.000010585 7 1 0.000444006 -0.000003810 0.000314589 8 1 0.000443916 0.000004002 0.000314659 9 6 -0.001684831 -0.000003382 -0.000913337 10 6 -0.003449232 0.000021077 -0.002871519 11 6 -0.003448577 -0.000022346 -0.002870305 12 6 -0.001684539 0.000002647 -0.000912434 13 8 -0.000872442 -0.000000281 0.000300398 14 1 -0.000307864 0.000006476 -0.000269408 15 1 -0.000307675 -0.000006564 -0.000269152 16 8 -0.000832982 -0.000052007 0.000325256 17 8 -0.000832412 0.000051747 0.000324753 18 6 0.001759662 -0.000012385 0.000840713 19 1 -0.000050197 0.000022199 0.000131732 20 1 0.000160636 -0.000003985 -0.000129906 21 6 0.001758542 0.000012583 0.000840185 22 1 -0.000050437 -0.000022239 0.000131946 23 1 0.000160339 0.000003849 -0.000130164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449232 RMS 0.001152835 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 = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004540657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 4.65897 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950546 -0.723088 1.414695 2 6 0 0.950742 0.724850 1.414107 3 6 0 1.639904 1.407382 0.482955 4 6 0 1.639694 -1.406556 0.484221 5 1 0 0.330783 -1.231839 2.169526 6 1 0 0.331267 1.234382 2.168647 7 1 0 1.594898 2.506957 0.429848 8 1 0 1.594404 -2.506162 0.431986 9 6 0 -1.478091 -1.137054 -0.305821 10 6 0 -0.433765 -0.675477 -1.272036 11 6 0 -0.434288 0.675758 -1.271927 12 6 0 -1.478967 1.136365 -0.305629 13 8 0 -2.098924 -0.000629 0.251599 14 1 0 0.173221 -1.383033 -1.836852 15 1 0 0.172120 1.383890 -1.836644 16 8 0 -1.879741 2.224149 0.066390 17 8 0 -1.878053 -2.225205 0.065999 18 6 0 2.553028 -0.761178 -0.489783 19 1 0 2.313830 -1.134698 -1.523142 20 1 0 3.595225 -1.122820 -0.261003 21 6 0 2.552777 0.760993 -0.490815 22 1 0 2.312667 1.133039 -1.524500 23 1 0 3.595028 1.123275 -0.263320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447938 0.000000 3 C 2.425336 1.344559 0.000000 4 C 1.344559 2.425332 2.813938 0.000000 5 H 1.101228 2.187153 3.394673 2.141035 0.000000 6 H 2.187153 1.101228 2.141032 3.394677 2.466221 7 H 3.437776 2.135324 1.101777 3.914148 4.313127 8 H 2.135328 3.437775 3.914140 1.101777 2.497936 9 C 3.004966 3.510565 4.101001 3.227597 3.067304 10 C 3.022764 3.330636 3.423214 2.813920 3.569092 11 C 3.330536 3.022498 2.813744 3.423666 4.008473 12 C 3.509931 3.005049 3.228416 4.100776 3.874271 13 O 3.342754 3.343382 4.001856 4.001001 3.331335 14 H 3.407685 3.951764 3.913959 2.745628 4.012325 15 H 3.951773 3.407046 2.745082 3.914943 4.787130 16 O 4.302865 3.475035 3.637105 5.073758 4.610146 17 O 3.475098 4.303754 5.074008 3.635882 3.207890 18 C 2.489264 2.898344 2.546108 1.483029 3.497402 19 H 3.264790 3.734081 3.307684 2.134917 4.192578 20 H 3.156277 3.634993 3.283090 2.111863 4.071357 21 C 2.898380 2.489287 1.483032 2.546112 3.998256 22 H 3.733557 3.264486 2.134888 3.307173 4.813142 23 H 3.635667 3.156699 2.111908 3.283624 4.703254 6 7 8 9 10 6 H 0.000000 7 H 2.497926 0.000000 8 H 4.313140 5.013120 0.000000 9 C 3.875626 4.823203 3.443696 0.000000 10 C 4.008882 4.140020 3.220026 1.495741 0.000000 11 C 3.568710 3.219771 4.140474 2.304164 1.351235 12 C 3.067344 3.445010 4.822623 2.273420 2.304162 13 O 3.332589 4.468118 4.466644 1.409827 2.355767 14 H 4.787470 4.721347 2.903241 2.265258 1.089993 15 H 4.011239 2.902165 4.722508 3.379612 2.219656 16 O 3.207441 3.505025 5.880407 3.405517 3.505718 17 O 4.612046 5.881083 3.502976 1.217494 2.505586 18 C 3.998216 3.527668 2.193989 4.052782 3.088720 19 H 4.813773 4.194364 2.494196 3.982530 2.797001 20 H 4.702449 4.201651 2.529260 5.073535 4.177926 21 C 3.497420 2.193979 3.527654 4.459227 3.404876 22 H 4.192321 2.494458 4.193748 4.583486 3.298083 23 H 4.071725 2.528948 4.202232 5.554046 4.525945 11 12 13 14 15 11 C 0.000000 12 C 1.495743 0.000000 13 O 2.355768 1.409824 0.000000 14 H 2.219646 3.379606 3.381614 0.000000 15 H 1.089994 2.265251 3.381611 2.766924 0.000000 16 O 2.505582 1.217494 2.243207 4.566043 2.921935 17 O 3.505722 3.405515 2.243206 2.921955 4.566052 18 C 3.405964 4.459996 4.771660 2.804421 3.476216 19 H 3.300456 4.585343 4.889603 2.177680 3.320917 20 H 4.527011 5.554578 5.826269 3.776390 4.525913 21 C 3.088682 4.053413 4.771746 3.474327 2.804778 22 H 2.796187 3.982731 4.888953 3.317440 2.177683 23 H 4.177672 5.074188 5.826610 4.523974 3.776184 16 17 18 19 20 16 O 0.000000 17 O 4.449354 0.000000 18 C 5.373169 4.699654 0.000000 19 H 5.603080 4.613725 1.124529 0.000000 20 H 6.425313 5.592759 1.126632 1.798642 0.000000 21 C 4.700906 5.372120 1.522172 2.171737 2.165240 22 H 4.614947 5.600859 2.171744 2.267737 2.886222 23 H 5.594079 6.424592 2.165228 2.885665 2.246096 21 22 23 21 C 0.000000 22 H 1.124533 0.000000 23 H 1.126627 1.798643 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): 1.2021135 0.7794659 0.6118701 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 460.1597292877 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000290 0.000000 0.000036 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) = -0.811337259485E-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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.76D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.49D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.77D-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 6 0.001172913 -0.000027306 0.000376658 2 6 0.001173525 0.000028114 0.000377063 3 6 0.002998553 0.000139172 0.001954611 4 6 0.002998092 -0.000137717 0.001955174 5 1 0.000061595 0.000004180 0.000003371 6 1 0.000061730 -0.000004116 0.000003501 7 1 0.000398883 -0.000006157 0.000281905 8 1 0.000398811 0.000006332 0.000281982 9 6 -0.001590194 -0.000004245 -0.000859401 10 6 -0.003253932 0.000014929 -0.002673319 11 6 -0.003253403 -0.000016131 -0.002672315 12 6 -0.001589935 0.000003581 -0.000858589 13 8 -0.000862243 -0.000000258 0.000218492 14 1 -0.000302692 0.000006505 -0.000263168 15 1 -0.000302533 -0.000006598 -0.000262965 16 8 -0.000836839 -0.000055867 0.000253821 17 8 -0.000836361 0.000055579 0.000253156 18 6 0.001668940 -0.000011754 0.000801990 19 1 -0.000035710 0.000019813 0.000124076 20 1 0.000149553 -0.000003836 -0.000110775 21 6 0.001667892 0.000011917 0.000801473 22 1 -0.000035928 -0.000019855 0.000124265 23 1 0.000149280 0.000003719 -0.000111007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253932 RMS 0.001082015 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 = 0.000000111 at pt 68 Maximum DWI gradient std dev = 0.004299208 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 4.91783 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955680 -0.723170 1.416551 2 6 0 0.955879 0.724936 1.415964 3 6 0 1.652322 1.407888 0.490971 4 6 0 1.652111 -1.407057 0.492239 5 1 0 0.334210 -1.231667 2.170141 6 1 0 0.334701 1.234214 2.169268 7 1 0 1.614225 2.507970 0.443368 8 1 0 1.613728 -2.507166 0.445511 9 6 0 -1.484724 -1.137035 -0.309400 10 6 0 -0.447327 -0.675340 -1.283236 11 6 0 -0.447848 0.675615 -1.283124 12 6 0 -1.485599 1.136344 -0.309205 13 8 0 -2.101728 -0.000630 0.252242 14 1 0 0.158273 -1.382649 -1.849907 15 1 0 0.157178 1.383501 -1.849689 16 8 0 -1.882465 2.224033 0.067125 17 8 0 -1.880775 -2.225091 0.066731 18 6 0 2.559965 -0.761165 -0.486388 19 1 0 2.311945 -1.134051 -1.518057 20 1 0 3.603643 -1.123301 -0.265960 21 6 0 2.559709 0.760981 -0.487422 22 1 0 2.310770 1.132389 -1.519407 23 1 0 3.603434 1.123751 -0.268289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448106 0.000000 3 C 2.425576 1.344273 0.000000 4 C 1.344273 2.425572 2.814945 0.000000 5 H 1.101223 2.187133 3.394744 2.140790 0.000000 6 H 2.187132 1.101223 2.140787 3.394747 2.465881 7 H 3.438172 2.135082 1.101770 3.915514 4.313359 8 H 2.135085 3.438172 3.915508 1.101770 2.497681 9 C 3.017576 3.521414 4.118044 3.248888 3.076622 10 C 3.042954 3.348946 3.449083 2.845235 3.584148 11 C 3.348841 3.042689 2.845057 3.449531 4.021739 12 C 3.520777 3.017661 3.249702 4.117818 3.881538 13 O 3.350437 3.351068 4.016691 4.015837 3.335803 14 H 3.426444 3.967871 3.936876 2.778093 4.026728 15 H 3.967870 3.425802 2.777542 3.937850 4.798904 16 O 4.308367 3.481789 3.652459 5.085151 4.612829 17 O 3.481847 4.309256 5.085400 3.651236 3.212069 18 C 2.489246 2.898367 2.546338 1.482931 3.497499 19 H 3.258865 3.728703 3.306471 2.133354 4.186140 20 H 3.162697 3.640811 3.284435 2.112784 4.078667 21 C 2.898400 2.489267 1.482934 2.546342 3.998266 22 H 3.728166 3.258551 2.133325 3.305955 4.807111 23 H 3.641484 3.163117 2.112829 3.284973 4.709752 6 7 8 9 10 6 H 0.000000 7 H 2.497672 0.000000 8 H 4.313371 5.015136 0.000000 9 C 3.882901 4.843160 3.470958 0.000000 10 C 4.022157 4.167087 3.254551 1.495898 0.000000 11 C 3.583772 3.254295 4.167538 2.304116 1.350955 12 C 3.076670 3.472265 4.842580 2.273379 2.304114 13 O 3.337066 4.487528 4.486055 1.409807 2.355838 14 H 4.799257 4.745083 2.941400 2.265596 1.090024 15 H 4.025645 2.940327 4.746237 3.379561 2.219261 16 O 3.211631 3.528316 5.894979 3.405400 3.505632 17 O 4.614735 5.895654 3.526271 1.217455 2.505776 18 C 3.998230 3.527905 2.193700 4.065969 3.112256 19 H 4.807758 4.195034 2.495706 3.984414 2.806980 20 H 4.708948 4.200839 2.526071 5.088570 4.200699 21 C 3.497515 2.193691 3.527893 4.471196 3.426164 22 H 4.185874 2.495973 4.194417 4.584777 3.306170 23 H 4.079032 2.525761 4.201428 5.567961 4.547032 11 12 13 14 15 11 C 0.000000 12 C 1.495899 0.000000 13 O 2.355839 1.409804 0.000000 14 H 2.219251 3.379556 3.381806 0.000000 15 H 1.090025 2.265589 3.381803 2.766150 0.000000 16 O 2.505772 1.217454 2.243094 4.565936 2.922467 17 O 3.505636 3.405398 2.243092 2.922486 4.565945 18 C 3.427253 4.471970 4.780729 2.830822 3.497365 19 H 3.308556 4.586649 4.888672 2.193224 3.330325 20 H 4.548109 5.568504 5.837823 3.800885 4.546468 21 C 3.112206 4.066592 4.780811 3.495484 2.831158 22 H 2.806144 3.984598 4.888007 3.326844 2.193194 23 H 4.200428 5.089212 5.838155 4.544523 3.800654 16 17 18 19 20 16 O 0.000000 17 O 4.449124 0.000000 18 C 5.380796 4.708417 0.000000 19 H 5.602018 4.613114 1.124677 0.000000 20 H 6.435290 5.603879 1.126496 1.798984 0.000000 21 C 4.709666 5.379740 1.522147 2.171345 2.165493 22 H 4.614325 5.599782 2.171353 2.266441 2.886310 23 H 5.605194 6.434557 2.165480 2.885746 2.247053 21 22 23 21 C 0.000000 22 H 1.124681 0.000000 23 H 1.126491 1.798986 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): 1.1995193 0.7739176 0.6090822 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 459.5979545761 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000287 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.818216650968E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.72D-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 6 0.001237344 -0.000020419 0.000457551 2 6 0.001237818 0.000021267 0.000457832 3 6 0.002770488 0.000109370 0.001793373 4 6 0.002770126 -0.000108028 0.001793945 5 1 0.000075058 0.000003569 0.000016569 6 1 0.000075163 -0.000003498 0.000016666 7 1 0.000359137 -0.000007338 0.000253026 8 1 0.000359077 0.000007499 0.000253105 9 6 -0.001505333 -0.000004544 -0.000814365 10 6 -0.003079268 0.000010082 -0.002500770 11 6 -0.003078848 -0.000011239 -0.002499953 12 6 -0.001505105 0.000003930 -0.000813642 13 8 -0.000843855 -0.000000242 0.000154646 14 1 -0.000296637 0.000006518 -0.000255440 15 1 -0.000296506 -0.000006617 -0.000255284 16 8 -0.000833075 -0.000056748 0.000186788 17 8 -0.000832703 0.000056433 0.000186010 18 6 0.001578812 -0.000010971 0.000763297 19 1 -0.000023925 0.000017641 0.000116624 20 1 0.000139397 -0.000003617 -0.000094671 21 6 0.001577820 0.000011120 0.000762788 22 1 -0.000024131 -0.000017684 0.000116791 23 1 0.000139144 0.000003518 -0.000094886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079268 RMS 0.001019721 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 = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004036727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 5.17669 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961404 -0.723236 1.418862 2 6 0 0.961604 0.725005 1.418276 3 6 0 1.664499 1.408306 0.498796 4 6 0 1.664286 -1.407469 0.500067 5 1 0 0.338554 -1.231508 2.171452 6 1 0 0.339050 1.234058 2.170583 7 1 0 1.632703 2.508785 0.456265 8 1 0 1.632203 -2.507974 0.458414 9 6 0 -1.491395 -1.137019 -0.313006 10 6 0 -0.460955 -0.675220 -1.294372 11 6 0 -0.461474 0.675491 -1.294256 12 6 0 -1.492269 1.136325 -0.312808 13 8 0 -2.104628 -0.000630 0.252732 14 1 0 0.142781 -1.382279 -1.863395 15 1 0 0.141693 1.383126 -1.863169 16 8 0 -1.885329 2.223908 0.067681 17 8 0 -1.883639 -2.224967 0.067285 18 6 0 2.566921 -0.761154 -0.482965 19 1 0 2.310534 -1.133448 -1.512954 20 1 0 3.611935 -1.123762 -0.270445 21 6 0 2.566661 0.760970 -0.484001 22 1 0 2.309347 1.131783 -1.514298 23 1 0 3.611715 1.124209 -0.272787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448241 0.000000 3 C 2.425764 1.344025 0.000000 4 C 1.344025 2.425761 2.815775 0.000000 5 H 1.101215 2.187101 3.394779 2.140574 0.000000 6 H 2.187101 1.101215 2.140572 3.394781 2.465567 7 H 3.438487 2.134879 1.101760 3.916626 4.313523 8 H 2.134882 3.438487 3.916621 1.101760 2.497477 9 C 3.030975 3.532942 4.134896 3.269948 3.087098 10 C 3.063828 3.367901 3.474778 2.876256 3.600084 11 C 3.367792 3.063565 2.876076 3.475222 4.035817 12 C 3.532302 3.031061 3.270758 4.134670 3.889742 13 O 3.358953 3.359586 4.031372 4.030519 3.341509 14 H 3.446403 3.985033 3.960169 2.810973 4.042407 15 H 3.985023 3.445759 2.810418 3.961135 4.811780 16 O 4.314537 3.489390 3.667744 5.096432 4.616428 17 O 3.489444 4.315428 5.096680 3.666521 3.217549 18 C 2.489190 2.898349 2.546523 1.482843 3.497539 19 H 3.253301 3.723649 3.305301 2.131895 4.180092 20 H 3.168516 3.646090 3.285667 2.113649 4.085277 21 C 2.898380 2.489208 1.482846 2.546527 3.998232 22 H 3.723100 3.252978 2.131864 3.304780 4.801450 23 H 3.646762 3.168934 2.113694 3.286209 4.715643 6 7 8 9 10 6 H 0.000000 7 H 2.497469 0.000000 8 H 4.313533 5.016760 0.000000 9 C 3.891112 4.862474 3.497352 0.000000 10 C 4.036244 4.193569 3.288245 1.496043 0.000000 11 C 3.599715 3.287989 4.194017 2.304079 1.350710 12 C 3.087153 3.498653 4.861895 2.273344 2.304077 13 O 3.342779 4.506244 4.504773 1.409784 2.355899 14 H 4.812144 4.768761 2.979323 2.265920 1.090054 15 H 4.041327 2.978254 4.769908 3.379513 2.218896 16 O 3.217120 3.550874 5.909011 3.405280 3.505563 17 O 4.618340 5.909685 3.548833 1.217418 2.505964 18 C 3.998199 3.528090 2.193461 4.079227 3.135889 19 H 4.802112 4.195610 2.497148 3.986797 2.817605 20 H 4.714839 4.200103 2.523215 5.103525 4.223511 21 C 3.497553 2.193453 3.528081 4.483238 3.447579 22 H 4.179818 2.497420 4.194990 4.586524 3.314845 23 H 4.085640 2.522906 4.200699 5.581801 4.568174 11 12 13 14 15 11 C 0.000000 12 C 1.496044 0.000000 13 O 2.355900 1.409782 0.000000 14 H 2.218887 3.379508 3.381980 0.000000 15 H 1.090055 2.265913 3.381977 2.765405 0.000000 16 O 2.505960 1.217418 2.242968 4.565838 2.922998 17 O 3.505567 3.405278 2.242966 2.923016 4.565846 18 C 3.448669 4.484017 4.789887 2.857944 3.519181 19 H 3.317245 4.588412 4.888207 2.209950 3.340608 20 H 4.569262 5.582355 5.849292 3.826140 4.567695 21 C 3.135829 4.079842 4.789963 3.517306 2.858260 22 H 2.816748 3.986964 4.887527 3.337122 2.209889 23 H 4.223223 5.104155 5.849615 4.565744 3.825886 16 17 18 19 20 16 O 0.000000 17 O 4.448875 0.000000 18 C 5.388538 4.717309 0.000000 19 H 5.601385 4.612987 1.124818 0.000000 20 H 6.445241 5.614983 1.126367 1.799324 0.000000 21 C 4.718555 5.387476 1.522125 2.170982 2.165738 22 H 4.614185 5.599134 2.170991 2.265231 2.886414 23 H 5.616293 6.444496 2.165724 2.885845 2.247972 21 22 23 21 C 0.000000 22 H 1.124822 0.000000 23 H 1.126362 1.799325 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): 1.1968989 0.7683300 0.6062687 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 459.0312600660 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000285 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.824702630088E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.04D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-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 6 0.001290587 -0.000014694 0.000533218 2 6 0.001290964 0.000015576 0.000533410 3 6 0.002565843 0.000085573 0.001651150 4 6 0.002565544 -0.000084323 0.001651700 5 1 0.000086759 0.000003035 0.000028742 6 1 0.000086845 -0.000002958 0.000028815 7 1 0.000323977 -0.000007696 0.000227396 8 1 0.000323923 0.000007843 0.000227471 9 6 -0.001428355 -0.000004468 -0.000776055 10 6 -0.002921231 0.000006275 -0.002348461 11 6 -0.002920907 -0.000007401 -0.002347807 12 6 -0.001428154 0.000003890 -0.000775418 13 8 -0.000819093 -0.000000231 0.000104846 14 1 -0.000289776 0.000006522 -0.000246638 15 1 -0.000289670 -0.000006625 -0.000246520 16 8 -0.000824004 -0.000055604 0.000124405 17 8 -0.000823745 0.000055265 0.000123559 18 6 0.001490243 -0.000010119 0.000724993 19 1 -0.000014341 0.000015654 0.000109420 20 1 0.000130040 -0.000003338 -0.000081037 21 6 0.001489289 0.000010267 0.000724486 22 1 -0.000014539 -0.000015699 0.000109570 23 1 0.000129802 0.000003258 -0.000081243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921231 RMS 0.000964362 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 5.43555 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967697 -0.723287 1.421638 2 6 0 0.967899 0.725061 1.421053 3 6 0 1.676423 1.408647 0.506436 4 6 0 1.676210 -1.407804 0.507709 5 1 0 0.343796 -1.231361 2.173476 6 1 0 0.344296 1.233916 2.172611 7 1 0 1.650343 2.509434 0.468544 8 1 0 1.649839 -2.508615 0.470698 9 6 0 -1.498098 -1.137004 -0.316645 10 6 0 -0.474634 -0.675115 -1.305443 11 6 0 -0.475152 0.675380 -1.305325 12 6 0 -1.498971 1.136307 -0.316444 13 8 0 -2.107593 -0.000631 0.253089 14 1 0 0.126831 -1.381933 -1.877220 15 1 0 0.125747 1.382773 -1.876986 16 8 0 -1.888316 2.223779 0.068052 17 8 0 -1.886624 -2.224839 0.067653 18 6 0 2.573860 -0.761144 -0.479533 19 1 0 2.309552 -1.132889 -1.507861 20 1 0 3.620082 -1.124200 -0.274496 21 6 0 2.573596 0.760961 -0.480571 22 1 0 2.308353 1.131221 -1.509199 23 1 0 3.619851 1.124644 -0.276851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448348 0.000000 3 C 2.425908 1.343808 0.000000 4 C 1.343808 2.425905 2.816451 0.000000 5 H 1.101205 2.187061 3.394785 2.140383 0.000000 6 H 2.187060 1.101205 2.140381 3.394787 2.465278 7 H 3.438732 2.134711 1.101748 3.917519 4.313631 8 H 2.134713 3.438732 3.917515 1.101748 2.497315 9 C 3.045149 3.545140 4.151552 3.290763 3.098739 10 C 3.085386 3.387502 3.500288 2.906971 3.616921 11 C 3.387389 3.085125 2.906790 3.500729 4.050728 12 C 3.544498 3.045236 3.291569 4.151325 3.898890 13 O 3.368255 3.368890 4.045866 4.045013 3.348416 14 H 3.467468 4.003176 3.983765 2.844139 4.059296 15 H 4.003160 3.466824 2.843583 3.984724 4.825711 16 O 4.321366 3.497818 3.682931 5.107596 4.620945 17 O 3.497869 4.322257 5.107843 3.681709 3.224324 18 C 2.489105 2.898300 2.546669 1.482765 3.497535 19 H 3.248124 3.718944 3.304187 2.130545 4.174463 20 H 3.173760 3.650853 3.286788 2.114454 4.091223 21 C 2.898328 2.489122 1.482767 2.546672 3.998165 22 H 3.718382 3.247793 2.130513 3.303660 4.796184 23 H 3.651525 3.174176 2.114499 3.287334 4.720953 6 7 8 9 10 6 H 0.000000 7 H 2.497308 0.000000 8 H 4.313640 5.018049 0.000000 9 C 3.900266 4.881159 3.522887 0.000000 10 C 4.051161 4.219468 3.321112 1.496176 0.000000 11 C 3.616558 3.320857 4.219913 2.304049 1.350496 12 C 3.098799 3.524182 4.880579 2.273311 2.304048 13 O 3.349692 4.524260 4.522790 1.409760 2.355952 14 H 4.826084 4.792331 3.016900 2.266225 1.090082 15 H 4.058221 3.015837 4.793472 3.379469 2.218563 16 O 3.223904 3.572688 5.922518 3.405161 3.505506 17 O 4.622861 5.923191 3.570651 1.217384 2.506143 18 C 3.998136 3.528231 2.193264 4.092511 3.159564 19 H 4.796860 4.196100 2.498507 3.989638 2.828820 20 H 4.720150 4.199437 2.520669 5.118369 4.246319 21 C 3.497548 2.193257 3.528224 4.495312 3.469068 22 H 4.174181 2.498783 4.195478 4.588692 3.324061 23 H 4.091584 2.520361 4.200040 5.595537 4.589328 11 12 13 14 15 11 C 0.000000 12 C 1.496176 0.000000 13 O 2.355952 1.409758 0.000000 14 H 2.218555 3.379465 3.382139 0.000000 15 H 1.090083 2.266219 3.382135 2.764706 0.000000 16 O 2.506139 1.217383 2.242838 4.565748 2.923511 17 O 3.505509 3.405160 2.242836 2.923529 4.565756 18 C 3.470160 4.496095 4.799075 2.885630 3.541541 19 H 3.326475 4.590596 4.888162 2.227717 3.351688 20 H 4.590428 5.596101 5.860632 3.852006 4.589473 21 C 3.159494 4.093119 4.799147 3.539673 2.885929 22 H 2.827941 3.989787 4.887466 3.348197 2.227625 23 H 4.246015 5.118988 5.860946 4.587515 3.851730 16 17 18 19 20 16 O 0.000000 17 O 4.448619 0.000000 18 C 5.396354 4.726282 0.000000 19 H 5.601144 4.613295 1.124950 0.000000 20 H 6.455133 5.626036 1.126245 1.799653 0.000000 21 C 4.727524 5.395287 1.522106 2.170648 2.165971 22 H 4.614481 5.598878 2.170657 2.264111 2.886529 23 H 5.627340 6.454377 2.165957 2.885953 2.248845 21 22 23 21 C 0.000000 22 H 1.124954 0.000000 23 H 1.126240 1.799654 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): 1.1942468 0.7627183 0.6034369 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 458.4606550232 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000282 0.000000 0.000045 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) = -0.830837803584E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.62D-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 6 0.001333533 -0.000009978 0.000602413 2 6 0.001333850 0.000010891 0.000602550 3 6 0.002381227 0.000066654 0.001524794 4 6 0.002380962 -0.000065481 0.001525300 5 1 0.000096865 0.000002578 0.000039793 6 1 0.000096938 -0.000002496 0.000039849 7 1 0.000292760 -0.000007494 0.000204567 8 1 0.000292708 0.000007628 0.000204635 9 6 -0.001357812 -0.000004170 -0.000742755 10 6 -0.002776557 0.000003310 -0.002212060 11 6 -0.002776317 -0.000004417 -0.002211547 12 6 -0.001357634 0.000003613 -0.000742199 13 8 -0.000789732 -0.000000218 0.000065832 14 1 -0.000282208 0.000006510 -0.000237101 15 1 -0.000282123 -0.000006619 -0.000237014 16 8 -0.000811445 -0.000053165 0.000066811 17 8 -0.000811292 0.000052803 0.000065930 18 6 0.001403997 -0.000009249 0.000687341 19 1 -0.000006566 0.000013833 0.000102500 20 1 0.000121385 -0.000003015 -0.000069451 21 6 0.001403065 0.000009406 0.000686831 22 1 -0.000006764 -0.000013879 0.000102635 23 1 0.000121160 0.000002953 -0.000069654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776557 RMS 0.000914668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003525165 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 5.69441 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974535 -0.723326 1.424884 2 6 0 0.974738 0.725106 1.424299 3 6 0 1.688091 1.408922 0.513894 4 6 0 1.687877 -1.408073 0.515170 5 1 0 0.349909 -1.231227 2.176220 6 1 0 0.350414 1.233787 2.175358 7 1 0 1.667161 2.509942 0.480213 8 1 0 1.666655 -2.509115 0.482372 9 6 0 -1.504825 -1.136990 -0.320321 10 6 0 -0.488349 -0.675023 -1.316448 11 6 0 -0.488866 0.675283 -1.316328 12 6 0 -1.505696 1.136291 -0.320118 13 8 0 -2.110601 -0.000632 0.253335 14 1 0 0.110502 -1.381615 -1.891291 15 1 0 0.109422 1.382447 -1.891052 16 8 0 -1.891411 2.223651 0.068232 17 8 0 -1.889719 -2.224712 0.067829 18 6 0 2.580751 -0.761135 -0.476107 19 1 0 2.308958 -1.132376 -1.502798 20 1 0 3.628069 -1.124609 -0.278150 21 6 0 2.580482 0.760953 -0.477148 22 1 0 2.307745 1.130705 -1.504132 23 1 0 3.627826 1.125051 -0.280517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448432 0.000000 3 C 2.426015 1.343620 0.000000 4 C 1.343620 2.426012 2.816996 0.000000 5 H 1.101193 2.187015 3.394767 2.140215 0.000000 6 H 2.187014 1.101193 2.140213 3.394769 2.465014 7 H 3.438919 2.134570 1.101734 3.918226 4.313692 8 H 2.134573 3.438918 3.918223 1.101735 2.497187 9 C 3.060079 3.557996 4.168009 3.311325 3.111533 10 C 3.107614 3.407738 3.525603 2.937370 3.634663 11 C 3.407622 3.107355 2.937189 3.526041 4.066474 12 C 3.557352 3.060167 3.312127 4.167781 3.908978 13 O 3.378295 3.378931 4.060148 4.059296 3.356480 14 H 3.489543 4.022227 4.007593 2.877475 4.077325 15 H 4.022205 3.488900 2.876919 4.008544 4.840643 16 O 4.328836 3.507045 3.698004 5.118639 4.626371 17 O 3.507093 4.329729 5.118886 3.696782 3.232377 18 C 2.489001 2.898229 2.546781 1.482695 3.497497 19 H 3.243352 3.714604 3.303138 2.129307 4.169271 20 H 3.178458 3.655125 3.287800 2.115196 4.096539 21 C 2.898254 2.489016 1.482697 2.546785 3.998074 22 H 3.714029 3.243012 2.129273 3.302607 4.791329 23 H 3.655797 3.178873 2.115241 3.288350 4.725711 6 7 8 9 10 6 H 0.000000 7 H 2.497181 0.000000 8 H 4.313700 5.019058 0.000000 9 C 3.910359 4.899231 3.547580 0.000000 10 C 4.066914 4.244788 3.353161 1.496297 0.000000 11 C 3.634307 3.352907 4.245230 2.304026 1.350307 12 C 3.111599 3.548869 4.898651 2.273281 2.304025 13 O 3.357761 4.541580 4.540111 1.409736 2.355998 14 H 4.841024 4.815749 3.054037 2.266509 1.090109 15 H 4.076257 3.052981 4.816884 3.379431 2.218262 16 O 3.231963 3.593762 5.935521 3.405045 3.505458 17 O 4.628292 5.936195 3.591729 1.217351 2.506311 18 C 3.998047 3.528334 2.193100 4.105785 3.183232 19 H 4.792020 4.196513 2.499773 3.992895 2.840567 20 H 4.724908 4.198838 2.518411 5.133081 4.269085 21 C 3.497508 2.193094 3.528329 4.507384 3.490584 22 H 4.168982 2.500054 4.195889 4.591245 3.333769 23 H 4.096898 2.518103 4.199448 5.609146 4.610458 11 12 13 14 15 11 C 0.000000 12 C 1.496298 0.000000 13 O 2.355998 1.409734 0.000000 14 H 2.218254 3.379427 3.382282 0.000000 15 H 1.090109 2.266503 3.382278 2.764062 0.000000 16 O 2.506308 1.217351 2.242709 4.565667 2.923996 17 O 3.505460 3.405043 2.242707 2.924012 4.565674 18 C 3.491679 4.508172 4.808247 2.913739 3.564335 19 H 3.336198 4.593166 4.888491 2.246387 3.363485 20 H 4.611570 5.609721 5.871808 3.878344 4.611687 21 C 3.183152 4.106384 4.808313 3.562471 2.914021 22 H 2.839667 3.993026 4.887780 3.359988 2.246264 23 H 4.268764 5.133688 5.872113 4.609722 3.878046 16 17 18 19 20 16 O 0.000000 17 O 4.448364 0.000000 18 C 5.404210 4.735296 0.000000 19 H 5.601263 4.613995 1.125072 0.000000 20 H 6.464942 5.637012 1.126132 1.799966 0.000000 21 C 4.736533 5.403137 1.522088 2.170341 2.166190 22 H 4.615167 5.598981 2.170352 2.263082 2.886646 23 H 5.638308 6.464175 2.166176 2.886064 2.249662 21 22 23 21 C 0.000000 22 H 1.125077 0.000000 23 H 1.126127 1.799967 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): 1.1915603 0.7570965 0.6005931 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 457.8871284141 Hartrees. Integral buffers will 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\xz7013\Desktop\computation lab\D-A cycloaddition\endo\endo IRC AM1 NEW.chk" B after Tr= 0.000280 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000046 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) = -0.836657133027E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.41D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.57D-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 6 0.001367002 -0.000006167 0.000664240 2 6 0.001367289 0.000007105 0.000664350 3 6 0.002214016 0.000051677 0.001411876 4 6 0.002213764 -0.000050570 0.001412321 5 1 0.000105503 0.000002193 0.000049673 6 1 0.000105570 -0.000002106 0.000049719 7 1 0.000264977 -0.000006934 0.000184195 8 1 0.000264925 0.000007058 0.000184253 9 6 -0.001292613 -0.000003707 -0.000713160 10 6 -0.002642685 0.000001010 -0.002088182 11 6 -0.002642511 -0.000002106 -0.002087784 12 6 -0.001292451 0.000003169 -0.000712679 13 8 -0.000757376 -0.000000210 0.000035018 14 1 -0.000274038 0.000006475 -0.000227112 15 1 -0.000273973 -0.000006588 -0.000227049 16 8 -0.000796766 -0.000049930 0.000014062 17 8 -0.000796716 0.000049548 0.000013177 18 6 0.001320656 -0.000008400 0.000650538 19 1 -0.000000301 0.000012168 0.000095896 20 1 0.000113357 -0.000002661 -0.000059592 21 6 0.001319733 0.000008577 0.000650018 22 1 -0.000000503 -0.000012218 0.000096019 23 1 0.000113141 0.000002617 -0.000059797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642685 RMS 0.000869637 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304927 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 5.95328 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03216 -5.95328 2 -0.03158 -5.69441 3 -0.03097 -5.43555 4 -0.03032 -5.17669 5 -0.02963 -4.91783 6 -0.02890 -4.65897 7 -0.02811 -4.40011 8 -0.02727 -4.14125 9 -0.02636 -3.88240 10 -0.02537 -3.62354 11 -0.02428 -3.36468 12 -0.02309 -3.10582 13 -0.02177 -2.84696 14 -0.02030 -2.58810 15 -0.01866 -2.32924 16 -0.01684 -2.07039 17 -0.01482 -1.81155 18 -0.01259 -1.55274 19 -0.01017 -1.29395 20 -0.00760 -1.03517 21 -0.00500 -0.77640 22 -0.00259 -0.51763 23 -0.00074 -0.25886 24 0.00000 0.00000 25 -0.00088 0.25891 26 -0.00359 0.51774 27 -0.00797 0.77658 28 -0.01365 1.03541 29 -0.02032 1.29425 30 -0.02773 1.55310 31 -0.03573 1.81195 32 -0.04417 2.07080 33 -0.05291 2.32966 34 -0.06180 2.58853 35 -0.07062 2.84740 36 -0.07913 3.10626 37 -0.08701 3.36511 38 -0.09391 3.62392 39 -0.09946 3.88260 40 -0.10338 4.14073 41 -0.10566 4.39670 42 -0.10678 4.64907 43 -0.10738 4.90254 44 -0.10779 5.15946 45 -0.10811 5.41772 46 -0.10835 5.67650 47 -0.10852 5.93535 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 47 Total number of Hessian calculations: 47 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974535 -0.723326 1.424884 2 6 0 0.974738 0.725106 1.424299 3 6 0 1.688091 1.408922 0.513894 4 6 0 1.687877 -1.408073 0.515170 5 1 0 0.349909 -1.231227 2.176220 6 1 0 0.350414 1.233787 2.175358 7 1 0 1.667161 2.509942 0.480213 8 1 0 1.666655 -2.509115 0.482372 9 6 0 -1.504825 -1.136990 -0.320321 10 6 0 -0.488349 -0.675023 -1.316448 11 6 0 -0.488866 0.675283 -1.316328 12 6 0 -1.505696 1.136291 -0.320118 13 8 0 -2.110601 -0.000632 0.253335 14 1 0 0.110502 -1.381615 -1.891291 15 1 0 0.109422 1.382447 -1.891052 16 8 0 -1.891411 2.223651 0.068232 17 8 0 -1.889719 -2.224712 0.067829 18 6 0 2.580751 -0.761135 -0.476107 19 1 0 2.308958 -1.132376 -1.502798 20 1 0 3.628069 -1.124609 -0.278150 21 6 0 2.580482 0.760953 -0.477148 22 1 0 2.307745 1.130705 -1.504132 23 1 0 3.627826 1.125051 -0.280517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448432 0.000000 3 C 2.426015 1.343620 0.000000 4 C 1.343620 2.426012 2.816996 0.000000 5 H 1.101193 2.187015 3.394767 2.140215 0.000000 6 H 2.187014 1.101193 2.140213 3.394769 2.465014 7 H 3.438919 2.134570 1.101734 3.918226 4.313692 8 H 2.134573 3.438918 3.918223 1.101735 2.497187 9 C 3.060079 3.557996 4.168009 3.311325 3.111533 10 C 3.107614 3.407738 3.525603 2.937370 3.634663 11 C 3.407622 3.107355 2.937189 3.526041 4.066474 12 C 3.557352 3.060167 3.312127 4.167781 3.908978 13 O 3.378295 3.378931 4.060148 4.059296 3.356480 14 H 3.489543 4.022227 4.007593 2.877475 4.077325 15 H 4.022205 3.488900 2.876919 4.008544 4.840643 16 O 4.328836 3.507045 3.698004 5.118639 4.626371 17 O 3.507093 4.329729 5.118886 3.696782 3.232377 18 C 2.489001 2.898229 2.546781 1.482695 3.497497 19 H 3.243352 3.714604 3.303138 2.129307 4.169271 20 H 3.178458 3.655125 3.287800 2.115196 4.096539 21 C 2.898254 2.489016 1.482697 2.546785 3.998074 22 H 3.714029 3.243012 2.129273 3.302607 4.791329 23 H 3.655797 3.178873 2.115241 3.288350 4.725711 6 7 8 9 10 6 H 0.000000 7 H 2.497181 0.000000 8 H 4.313700 5.019058 0.000000 9 C 3.910359 4.899231 3.547580 0.000000 10 C 4.066914 4.244788 3.353161 1.496297 0.000000 11 C 3.634307 3.352907 4.245230 2.304026 1.350307 12 C 3.111599 3.548869 4.898651 2.273281 2.304025 13 O 3.357761 4.541580 4.540111 1.409736 2.355998 14 H 4.841024 4.815749 3.054037 2.266509 1.090109 15 H 4.076257 3.052981 4.816884 3.379431 2.218262 16 O 3.231963 3.593762 5.935521 3.405045 3.505458 17 O 4.628292 5.936195 3.591729 1.217351 2.506311 18 C 3.998047 3.528334 2.193100 4.105785 3.183232 19 H 4.792020 4.196513 2.499773 3.992895 2.840567 20 H 4.724908 4.198838 2.518411 5.133081 4.269085 21 C 3.497508 2.193094 3.528329 4.507384 3.490584 22 H 4.168982 2.500054 4.195889 4.591245 3.333769 23 H 4.096898 2.518103 4.199448 5.609146 4.610458 11 12 13 14 15 11 C 0.000000 12 C 1.496298 0.000000 13 O 2.355998 1.409734 0.000000 14 H 2.218254 3.379427 3.382282 0.000000 15 H 1.090109 2.266503 3.382278 2.764062 0.000000 16 O 2.506308 1.217351 2.242709 4.565667 2.923996 17 O 3.505460 3.405043 2.242707 2.924012 4.565674 18 C 3.491679 4.508172 4.808247 2.913739 3.564335 19 H 3.336198 4.593166 4.888491 2.246387 3.363485 20 H 4.611570 5.609721 5.871808 3.878344 4.611687 21 C 3.183152 4.106384 4.808313 3.562471 2.914021 22 H 2.839667 3.993026 4.887780 3.359988 2.246264 23 H 4.268764 5.133688 5.872113 4.609722 3.878046 16 17 18 19 20 16 O 0.000000 17 O 4.448364 0.000000 18 C 5.404210 4.735296 0.000000 19 H 5.601263 4.613995 1.125072 0.000000 20 H 6.464942 5.637012 1.126132 1.799966 0.000000 21 C 4.736533 5.403137 1.522088 2.170341 2.166190 22 H 4.615167 5.598981 2.170352 2.263082 2.886646 23 H 5.638308 6.464175 2.166176 2.886064 2.249662 21 22 23 21 C 0.000000 22 H 1.125077 0.000000 23 H 1.126127 1.799967 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): 1.1915603 0.7570965 0.6005931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55558 -1.45635 -1.43638 -1.38586 -1.26981 Alpha occ. eigenvalues -- -1.17598 -1.17572 -0.98244 -0.89562 -0.84666 Alpha occ. eigenvalues -- -0.84280 -0.83329 -0.68849 -0.65548 -0.64666 Alpha occ. eigenvalues -- -0.64665 -0.62248 -0.60545 -0.59490 -0.56701 Alpha occ. eigenvalues -- -0.56231 -0.56086 -0.55686 -0.52719 -0.50614 Alpha occ. eigenvalues -- -0.47385 -0.46985 -0.44685 -0.44566 -0.44239 Alpha occ. eigenvalues -- -0.43583 -0.43428 -0.41949 -0.33752 Alpha virt. eigenvalues -- -0.04971 -0.00086 0.04266 0.04302 0.05300 Alpha virt. eigenvalues -- 0.06633 0.07223 0.08950 0.12536 0.12563 Alpha virt. eigenvalues -- 0.12734 0.12860 0.13481 0.14074 0.14304 Alpha virt. eigenvalues -- 0.14682 0.14869 0.15720 0.16059 0.16387 Alpha virt. eigenvalues -- 0.17670 0.17797 0.18451 0.19814 0.19936 Alpha virt. eigenvalues -- 0.21024 0.21541 0.21780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146845 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162061 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856681 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856687 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868776 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.680150 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151139 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151132 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.680154 13 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.254319 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.812008 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.812006 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.236583 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.236587 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132079 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.922211 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.904292 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.132072 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.922229 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904297 Mulliken charges: 1 1 C -0.146845 2 C -0.146823 3 C -0.162074 4 C -0.162061 5 H 0.143319 6 H 0.143313 7 H 0.131206 8 H 0.131224 9 C 0.319850 10 C -0.151139 11 C -0.151132 12 C 0.319846 13 O -0.254319 14 H 0.187992 15 H 0.187994 16 O -0.236583 17 O -0.236587 18 C -0.132079 19 H 0.077789 20 H 0.095708 21 C -0.132072 22 H 0.077771 23 H 0.095703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003526 2 C -0.003510 3 C -0.030868 4 C -0.030837 9 C 0.319850 10 C 0.036853 11 C 0.036862 12 C 0.319846 13 O -0.254319 16 O -0.236583 17 O -0.236587 18 C 0.041418 21 C 0.041402 APT charges: 1 1 C -0.146845 2 C -0.146823 3 C -0.162074 4 C -0.162061 5 H 0.143319 6 H 0.143313 7 H 0.131206 8 H 0.131224 9 C 0.319850 10 C -0.151139 11 C -0.151132 12 C 0.319846 13 O -0.254319 14 H 0.187992 15 H 0.187994 16 O -0.236583 17 O -0.236587 18 C -0.132079 19 H 0.077789 20 H 0.095708 21 C -0.132072 22 H 0.077771 23 H 0.095703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003526 2 C -0.003510 3 C -0.030868 4 C -0.030837 9 C 0.319850 10 C 0.036853 11 C 0.036862 12 C 0.319846 13 O -0.254319 16 O -0.236583 17 O -0.236587 18 C 0.041418 21 C 0.041402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8857 Y= 0.0014 Z= -3.1413 Tot= 4.9966 N-N= 4.578871284141D+02 E-N=-8.180184432100D+02 KE=-4.691773716501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.025 -0.025 113.940 -25.925 -0.001 53.800 This type of calculation cannot be archived. 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 3 minutes 40.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 19:39:02 2015.