Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4236. 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\exo\e xo IRC AM1 NEW.chk Default route: MaxDisk=10GB -------------------------------------------------- # irc=(maxpoints=21,calcall) am1 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=21,44=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=21,44=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=21,44=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; --------------- exo AM1 IRC NEW --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30667 0.69855 0.66336 C -2.30658 -0.69818 0.664 C -1.37061 -1.35557 -0.13362 C -1.37069 1.35538 -0.13467 H -2.91503 1.25516 1.39065 H -2.91482 -1.25415 1.39187 H -1.2118 -2.44138 -0.02984 H -1.21162 2.44119 -0.03145 C 1.42536 -1.13969 0.2383 C 0.29223 -0.70513 1.09967 C 0.29203 0.70501 1.09967 C 1.42499 1.14004 0.23837 O 2.07727 0.00032 -0.27427 H -0.0657 -1.34706 1.90809 H -0.0664 1.34681 1.90797 O 1.88573 2.21914 -0.09772 O 1.88655 -2.21856 -0.09789 C -0.96619 0.7605 -1.43924 H 0.0445 1.14532 -1.74555 H -1.6934 1.12979 -2.2158 C -0.96614 -0.76166 -1.43872 H 0.04462 -1.14671 -1.74456 H -1.69321 -1.13165 -2.21507 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 = 21 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 -2.306666 0.698546 0.663356 2 6 0 -2.306580 -0.698176 0.663995 3 6 0 -1.370611 -1.355569 -0.133624 4 6 0 -1.370693 1.355382 -0.134669 5 1 0 -2.915028 1.255163 1.390648 6 1 0 -2.914823 -1.254152 1.391868 7 1 0 -1.211800 -2.441376 -0.029844 8 1 0 -1.211616 2.441193 -0.031447 9 6 0 1.425362 -1.139691 0.238304 10 6 0 0.292233 -0.705127 1.099670 11 6 0 0.292028 0.705013 1.099669 12 6 0 1.424988 1.140038 0.238370 13 8 0 2.077274 0.000315 -0.274270 14 1 0 -0.065704 -1.347064 1.908085 15 1 0 -0.066404 1.346810 1.907971 16 8 0 1.885733 2.219142 -0.097718 17 8 0 1.886547 -2.218564 -0.097885 18 6 0 -0.966188 0.760500 -1.439241 19 1 0 0.044499 1.145323 -1.745554 20 1 0 -1.693401 1.129791 -2.215800 21 6 0 -0.966136 -0.761662 -1.438717 22 1 0 0.044622 -1.146709 -1.744558 23 1 0 -1.693207 -1.131650 -2.215065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396722 0.000000 3 C 2.393902 1.394417 0.000000 4 C 1.394390 2.393919 2.710951 0.000000 5 H 1.099491 2.171121 3.394783 2.172926 0.000000 6 H 2.171086 1.099485 2.173017 3.394749 2.509315 7 H 3.396817 2.172257 1.102256 3.801527 4.310822 8 H 2.172258 3.396796 3.801463 1.102246 2.516075 9 C 4.181844 3.782002 2.828851 3.765956 5.089421 10 C 2.985790 2.635088 2.170055 2.921406 3.770136 11 C 2.635075 2.985216 2.920852 2.170532 3.266886 12 C 3.781636 4.181481 3.765874 2.828668 4.491852 13 O 4.537136 4.537225 3.707575 3.707313 5.410146 14 H 3.279601 2.643925 2.423103 3.630297 3.893324 15 H 2.643499 3.278389 3.629314 2.423556 2.896667 16 O 4.524119 5.163956 4.835662 3.369237 5.117792 17 O 5.164499 4.524860 3.369735 4.835706 6.110453 18 C 2.494320 2.889289 2.519115 1.489771 3.471446 19 H 3.395649 3.838227 3.294741 2.154494 4.313540 20 H 2.975165 3.465642 3.258322 2.118051 3.809798 21 C 2.889280 2.494437 1.489830 2.519143 3.983851 22 H 3.838173 3.395653 2.154441 3.294741 4.935386 23 H 3.465726 2.975418 2.118161 3.258434 4.493427 6 7 8 9 10 6 H 0.000000 7 H 2.516158 0.000000 8 H 4.310721 4.882569 0.000000 9 C 4.492329 2.953119 4.455238 0.000000 10 C 3.266805 2.559781 3.666104 1.488213 0.000000 11 C 3.769297 3.665660 2.560213 2.330092 1.410140 12 C 5.088876 4.455459 2.952539 2.279729 2.330151 13 O 5.410244 4.103609 4.102883 1.409729 2.360451 14 H 2.896997 2.503323 4.407470 2.248210 1.092583 15 H 3.891639 4.406519 2.504102 3.346019 2.234372 16 O 6.109662 5.596405 3.106005 3.406848 3.538973 17 O 5.118848 3.107093 5.596103 1.220525 2.503291 18 C 3.983865 3.506955 2.206093 3.484881 3.190259 19 H 4.935431 4.169695 2.489029 3.326224 3.403063 20 H 4.493364 4.214686 2.592931 4.571636 4.278085 21 C 3.471619 2.206063 3.506986 2.945262 2.833743 22 H 4.313586 2.488976 4.169643 2.416244 2.888934 23 H 3.810160 2.592745 4.214893 3.967941 3.887334 11 12 13 14 15 11 C 0.000000 12 C 1.488180 0.000000 13 O 2.360384 1.409697 0.000000 14 H 2.234397 3.346011 3.342224 0.000000 15 H 1.092579 2.248238 3.342242 2.693874 0.000000 16 O 2.503241 1.220535 2.234066 4.533120 2.931653 17 O 3.538916 3.406804 2.234035 2.931674 4.533141 18 C 2.834122 2.945531 3.346296 4.056758 3.515281 19 H 2.889712 2.416968 2.758241 4.424163 3.660757 20 H 3.887763 3.968300 4.388991 5.078448 4.438435 21 C 3.190222 3.485191 3.346474 3.514905 4.056537 22 H 3.402897 3.326654 2.758457 3.659797 4.423905 23 H 4.278078 4.571985 4.389141 4.437965 5.078255 16 17 18 19 20 16 O 0.000000 17 O 4.437706 0.000000 18 C 3.472862 4.337298 0.000000 19 H 2.694178 4.174169 1.124013 0.000000 20 H 4.299204 5.339763 1.126170 1.800464 0.000000 21 C 4.337814 3.472491 1.522162 2.179937 2.170338 22 H 4.175012 2.693157 2.180000 2.292032 2.902627 23 H 5.340391 4.298659 2.170413 2.902528 2.261441 21 22 23 21 C 0.000000 22 H 1.124025 0.000000 23 H 1.126161 1.800459 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): 1.2200349 0.8807790 0.6753588 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 470.5512754334 Hartrees. Integral buffers will 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) = -0.504197895380E-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=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=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.05D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.64D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55550 -1.45665 -1.44457 -1.36910 -1.23236 Alpha occ. eigenvalues -- -1.19011 -1.18107 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83224 -0.81028 -0.67967 -0.66423 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63203 -0.59050 -0.58329 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43244 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148978 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080665 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859917 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 0.861908 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677306 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.205121 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205274 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677290 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 6.264569 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829393 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829387 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263265 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.263230 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151510 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 0.892500 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897096 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151493 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892518 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897099 Mulliken charges: 1 1 C -0.148978 2 C -0.148956 3 C -0.080725 4 C -0.080665 5 H 0.140073 6 H 0.140083 7 H 0.138092 8 H 0.138127 9 C 0.322694 10 C -0.205121 11 C -0.205274 12 C 0.322710 13 O -0.264569 14 H 0.170607 15 H 0.170613 16 O -0.263265 17 O -0.263230 18 C -0.151510 19 H 0.107500 20 H 0.102904 21 C -0.151493 22 H 0.107482 23 H 0.102901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008905 2 C -0.008874 3 C 0.057367 4 C 0.057462 9 C 0.322694 10 C -0.034514 11 C -0.034660 12 C 0.322710 13 O -0.264569 16 O -0.263265 17 O -0.263230 18 C 0.058894 21 C 0.058890 APT charges: 1 1 C -0.148978 2 C -0.148956 3 C -0.080725 4 C -0.080665 5 H 0.140073 6 H 0.140083 7 H 0.138092 8 H 0.138127 9 C 0.322694 10 C -0.205121 11 C -0.205274 12 C 0.322710 13 O -0.264569 14 H 0.170607 15 H 0.170613 16 O -0.263265 17 O -0.263230 18 C -0.151510 19 H 0.107500 20 H 0.102904 21 C -0.151493 22 H 0.107482 23 H 0.102901 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008905 2 C -0.008874 3 C 0.057367 4 C 0.057462 9 C 0.322694 10 C -0.034514 11 C -0.034660 12 C 0.322710 13 O -0.264569 16 O -0.263265 17 O -0.263230 18 C 0.058894 21 C 0.058890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2728 Y= -0.0012 Z= 1.7783 Tot= 5.5646 N-N= 4.705512754334D+02 E-N=-8.432548628874D+02 KE=-4.715011348771D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.626 -0.007 117.864 -8.100 -0.013 51.674 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 -0.000000618 0.000011360 0.000026801 2 6 0.000001122 -0.000001664 -0.000014712 3 6 0.000024203 -0.000000995 -0.000029871 4 6 0.000041892 -0.000022554 0.000000729 5 1 -0.000002113 -0.000002218 0.000000716 6 1 -0.000001967 -0.000006603 -0.000006879 7 1 -0.000005686 0.000002284 0.000000513 8 1 -0.000006806 0.000000505 -0.000004777 9 6 0.000022263 0.000082561 -0.000015930 10 6 -0.000011071 0.000005180 -0.000031900 11 6 -0.000017337 0.000018654 -0.000025754 12 6 0.000007872 -0.000060344 -0.000009481 13 8 -0.000067575 -0.000013464 0.000059765 14 1 0.000008508 0.000002275 0.000009602 15 1 0.000007356 0.000000537 0.000000720 16 8 0.000000415 -0.000017972 -0.000011740 17 8 -0.000000042 0.000002308 -0.000009601 18 6 0.000000944 -0.000050508 -0.000000149 19 1 0.000003789 -0.000003791 0.000008714 20 1 0.000004476 -0.000008427 -0.000001072 21 6 -0.000005745 0.000032841 0.000055832 22 1 -0.000005806 0.000013754 -0.000005304 23 1 0.000001926 0.000016280 0.000003778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082561 RMS 0.000022675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368804 0.703436 0.653199 2 6 0 -2.368720 -0.703097 0.653840 3 6 0 -1.452332 -1.359514 -0.149563 4 6 0 -1.452398 1.359293 -0.150605 5 1 0 -2.970373 1.252361 1.392234 6 1 0 -2.970168 -1.251368 1.393451 7 1 0 -1.278603 -2.442373 -0.040149 8 1 0 -1.278432 2.442162 -0.041764 9 6 0 1.361378 -1.139719 0.230134 10 6 0 0.240370 -0.698523 1.104161 11 6 0 0.240152 0.698384 1.104157 12 6 0 1.361001 1.140037 0.230196 13 8 0 2.012962 0.000301 -0.283343 14 1 0 -0.145547 -1.353232 1.889230 15 1 0 -0.146233 1.352932 1.889125 16 8 0 1.820484 2.219337 -0.105495 17 8 0 1.821299 -2.218789 -0.105663 18 6 0 -1.030882 0.760417 -1.446742 19 1 0 -0.019537 1.145959 -1.749068 20 1 0 -1.754851 1.128403 -2.227719 21 6 0 -1.030832 -0.761609 -1.446218 22 1 0 -0.019416 -1.147374 -1.748067 23 1 0 -1.754655 -1.130295 -2.226988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406533 0.000000 3 C 2.395853 1.384236 0.000000 4 C 1.384214 2.395877 2.718807 0.000000 5 H 1.099717 2.175092 3.391678 2.167034 0.000000 6 H 2.175057 1.099711 2.167121 3.391649 2.503729 7 H 3.400793 2.166809 1.102151 3.807239 4.308697 8 H 2.166807 3.400772 3.807178 1.102142 2.516871 9 C 4.182160 3.779392 2.847709 3.782507 5.082971 10 C 2.996104 2.647671 2.207707 2.945251 3.767997 11 C 2.647648 2.995521 2.944700 2.208156 3.270680 12 C 3.779020 4.181798 3.782435 2.847506 4.485950 13 O 4.535568 4.535661 3.724950 3.724674 5.404520 14 H 3.271166 2.625141 2.421653 3.636836 3.875018 15 H 2.624724 3.269959 3.635864 2.422107 2.869282 16 O 4.519259 5.163976 4.849891 3.384297 5.111805 17 O 5.164517 4.520003 3.384810 4.849926 6.103499 18 C 2.490589 2.888621 2.520794 1.488724 3.473243 19 H 3.389066 3.835575 3.299805 2.157240 4.311210 20 H 2.976109 3.469094 3.255761 2.111680 3.820592 21 C 2.888612 2.490705 1.488780 2.520824 3.984307 22 H 3.835518 3.389066 2.157189 3.299803 4.932379 23 H 3.469182 2.976365 2.111785 3.255883 4.500421 6 7 8 9 10 6 H 0.000000 7 H 2.516962 0.000000 8 H 4.308593 4.884536 0.000000 9 C 4.486432 2.956258 4.457847 0.000000 10 C 3.270608 2.580259 3.672030 1.488368 0.000000 11 C 3.767144 3.671568 2.580697 2.323723 1.396907 12 C 5.082421 4.458055 2.955689 2.279756 2.323775 13 O 5.404618 4.106117 4.105401 1.409917 2.357033 14 H 2.869610 2.488483 4.406494 2.251447 1.092661 15 H 3.873329 4.405531 2.489303 3.352381 2.230269 16 O 6.102703 5.598228 3.107571 3.406858 3.531846 17 O 5.112866 3.108645 5.597936 1.220114 2.504840 18 C 3.984320 3.506813 2.205337 3.485017 3.201827 19 H 4.932426 4.169147 2.485930 3.323927 3.407431 20 H 4.500353 4.214584 2.594483 4.571248 4.291852 21 C 3.473415 2.205310 3.506843 2.945470 2.850327 22 H 4.311251 2.485871 4.169096 2.412452 2.898993 23 H 3.820957 2.594310 4.214789 3.968274 3.906802 11 12 13 14 15 11 C 0.000000 12 C 1.488344 0.000000 13 O 2.356975 1.409884 0.000000 14 H 2.230298 3.352383 3.348325 0.000000 15 H 1.092658 2.251472 3.348336 2.706165 0.000000 16 O 2.504797 1.220124 2.234457 4.539544 2.932089 17 O 3.531797 3.406815 2.234428 2.932110 4.539555 18 C 2.850695 2.945732 3.346082 4.047227 3.501670 19 H 2.899768 2.413173 2.755347 4.415773 3.646277 20 H 3.907218 3.968629 4.387440 5.069284 4.425661 21 C 3.201779 3.485324 3.346261 3.501280 4.047013 22 H 3.407254 3.324353 2.755564 3.645300 4.415516 23 H 4.291835 4.571594 4.387590 4.425176 5.069105 16 17 18 19 20 16 O 0.000000 17 O 4.438127 0.000000 18 C 3.472418 4.336946 0.000000 19 H 2.690567 4.172648 1.123772 0.000000 20 H 4.298488 5.338134 1.126707 1.800203 0.000000 21 C 4.337462 3.472047 1.522026 2.180195 2.169584 22 H 4.173490 2.689545 2.180259 2.293334 2.901890 23 H 5.338763 4.297940 2.169659 2.901788 2.258698 21 22 23 21 C 0.000000 22 H 1.123784 0.000000 23 H 1.126699 1.800198 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): 1.2175702 0.8784584 0.6742945 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 470.3261287247 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.122757 -0.000028 -0.014683 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) = -0.512061993940E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.49D-07 Max=4.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.66D-08 Max=8.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.55D-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 0.000914643 0.002080190 -0.000777697 2 6 0.000915078 -0.002070357 -0.000818409 3 6 -0.007817510 -0.002288339 -0.004369131 4 6 -0.007792023 0.002262071 -0.004337272 5 1 0.000434059 -0.000156922 0.000309096 6 1 0.000434263 0.000148528 0.000301329 7 1 -0.000194667 -0.000016567 -0.000182859 8 1 -0.000196282 0.000019633 -0.000188594 9 6 0.000779807 0.000057570 -0.000227049 10 6 0.006243352 0.001942155 0.006418466 11 6 0.006230764 -0.001917017 0.006422525 12 6 0.000763462 -0.000035003 -0.000222498 13 8 0.000366339 -0.000012621 -0.000964957 14 1 -0.000459909 0.000014464 -0.000719569 15 1 -0.000460583 -0.000011854 -0.000727432 16 8 -0.000274843 0.000091056 -0.000048228 17 8 -0.000274649 -0.000106994 -0.000046626 18 6 -0.000025260 -0.000049435 0.000041633 19 1 0.000033443 0.000021315 0.000231754 20 1 0.000195932 -0.000085354 -0.000207483 21 6 -0.000032677 0.000031692 0.000097791 22 1 0.000023758 -0.000011276 0.000218016 23 1 0.000193504 0.000093065 -0.000202805 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817510 RMS 0.002266327 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 = 0.000012358 at pt 1 Maximum DWI gradient std dev = 0.028582801 at pt 22 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 0.26531 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366563 0.707847 0.651268 2 6 0 -2.366502 -0.707514 0.651835 3 6 0 -1.468924 -1.363930 -0.158314 4 6 0 -1.468950 1.363661 -0.159314 5 1 0 -2.961034 1.249683 1.401201 6 1 0 -2.960887 -1.248789 1.402238 7 1 0 -1.283702 -2.444258 -0.044906 8 1 0 -1.283559 2.444027 -0.046580 9 6 0 1.362999 -1.139615 0.229989 10 6 0 0.253598 -0.693235 1.116892 11 6 0 0.253354 0.693149 1.116881 12 6 0 1.362601 1.139953 0.230051 13 8 0 2.013585 0.000296 -0.284989 14 1 0 -0.159463 -1.358518 1.878245 15 1 0 -0.160175 1.358304 1.878085 16 8 0 1.820116 2.219571 -0.105666 17 8 0 1.820919 -2.219033 -0.105821 18 6 0 -1.030934 0.760336 -1.446725 19 1 0 -0.018357 1.146366 -1.743572 20 1 0 -1.750171 1.126762 -2.233397 21 6 0 -1.030910 -0.761534 -1.446169 22 1 0 -0.018332 -1.147748 -1.742763 23 1 0 -1.750117 -1.128560 -2.232589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415361 0.000000 3 C 2.398633 1.375816 0.000000 4 C 1.375807 2.398610 2.727592 0.000000 5 H 1.099719 2.178449 3.389610 2.162063 0.000000 6 H 2.178440 1.099717 2.162067 3.389575 2.498472 7 H 3.404851 2.161986 1.101942 3.814139 4.306956 8 H 2.161993 3.404815 3.814104 1.101939 2.517231 9 C 4.183327 3.778074 2.867208 3.799721 5.077179 10 C 3.007504 2.661091 2.245676 2.970975 3.766911 11 C 2.661010 3.006953 2.970511 2.246016 3.274577 12 C 3.777671 4.182970 3.799709 2.866937 4.480787 13 O 4.534633 4.534732 3.742329 3.742006 5.399170 14 H 3.262916 2.607471 2.421216 3.643715 3.857341 15 H 2.606975 3.261773 3.642842 2.421552 2.843242 16 O 4.515146 5.164243 4.864364 3.399032 5.105951 17 O 5.164767 4.515886 3.399562 4.864339 6.096735 18 C 2.487616 2.888300 2.522765 1.487712 3.474972 19 H 3.382549 3.832576 3.304358 2.159008 4.308089 20 H 2.979383 3.474047 3.254016 2.106426 3.832963 21 C 2.888302 2.487638 1.487719 2.522762 3.984707 22 H 3.832598 3.382574 2.159035 3.304358 4.928660 23 H 3.474051 2.979448 2.106439 3.254027 4.508524 6 7 8 9 10 6 H 0.000000 7 H 2.517205 0.000000 8 H 4.306901 4.888286 0.000000 9 C 4.481303 2.963560 4.463547 0.000000 10 C 3.274595 2.603680 3.682245 1.488832 0.000000 11 C 3.766151 3.681795 2.604095 2.318817 1.386384 12 C 5.076678 4.463753 2.962987 2.279568 2.318825 13 O 5.399288 4.111640 4.110939 1.409915 2.354529 14 H 2.843694 2.478155 4.407708 2.254453 1.092190 15 H 3.855820 4.406777 2.478935 3.357957 2.226979 16 O 6.096006 5.602560 3.112342 3.406721 3.526055 17 O 5.106984 3.113376 5.602269 1.219673 2.505909 18 C 3.984707 3.506909 2.204323 3.485986 3.214812 19 H 4.928628 4.168831 2.482830 3.320963 3.411795 20 H 4.508539 4.214176 2.595204 4.571276 4.307194 21 C 3.475003 2.204314 3.506894 2.946736 2.867735 22 H 4.308117 2.482906 4.168775 2.408297 2.908291 23 H 3.833065 2.595103 4.214225 3.969371 3.927264 11 12 13 14 15 11 C 0.000000 12 C 1.488801 0.000000 13 O 2.354506 1.409916 0.000000 14 H 2.226978 3.357913 3.353818 0.000000 15 H 1.092185 2.254449 3.353849 2.716821 0.000000 16 O 2.505859 1.219672 2.234898 4.545036 2.932338 17 O 3.526055 3.406707 2.234869 2.932391 4.545102 18 C 2.868097 2.946980 3.346100 4.037874 3.488573 19 H 2.908852 2.408790 2.751314 4.405896 3.630624 20 H 3.927657 3.969647 4.385326 5.060887 4.414293 21 C 3.214756 3.486296 3.346293 3.488200 4.037642 22 H 3.411785 3.321527 2.751689 3.629882 4.405787 23 H 4.307141 4.571625 4.385534 4.413844 5.060636 16 17 18 19 20 16 O 0.000000 17 O 4.438603 0.000000 18 C 3.472217 4.336787 0.000000 19 H 2.685980 4.170261 1.123588 0.000000 20 H 4.297490 5.336067 1.127131 1.799860 0.000000 21 C 4.337313 3.471853 1.521870 2.180321 2.168578 22 H 4.171189 2.685158 2.180318 2.294115 2.900584 23 H 5.336698 4.297042 2.168579 2.900590 2.255322 21 22 23 21 C 0.000000 22 H 1.123586 0.000000 23 H 1.127130 1.799827 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): 1.2147059 0.8758175 0.6730497 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 470.0543488254 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000080 0.000001 -0.000137 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) = -0.531828954189E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.21D-08 Max=5.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.31D-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 0.001246113 0.002698081 -0.001110255 2 6 0.001234605 -0.002704576 -0.001123148 3 6 -0.012413844 -0.003690712 -0.007106175 4 6 -0.012400689 0.003678123 -0.007097537 5 1 0.000643967 -0.000208615 0.000526818 6 1 0.000640998 0.000207569 0.000524754 7 1 -0.000428505 -0.000135963 -0.000376467 8 1 -0.000428845 0.000135858 -0.000376426 9 6 0.001488026 0.000070823 0.000046909 10 6 0.010083620 0.002835854 0.010205093 11 6 0.010072211 -0.002821166 0.010200852 12 6 0.001484247 -0.000067046 0.000041285 13 8 0.000693871 0.000002164 -0.001918240 14 1 -0.000722940 -0.000111038 -0.000914716 15 1 -0.000721703 0.000110855 -0.000915007 16 8 -0.000429787 0.000290776 -0.000199950 17 8 -0.000435957 -0.000290877 -0.000193717 18 6 -0.000210511 0.000006408 -0.000103355 19 1 0.000065210 0.000030287 0.000401000 20 1 0.000349896 -0.000122167 -0.000401014 21 6 -0.000221045 -0.000006191 -0.000108965 22 1 0.000064074 -0.000031592 0.000399270 23 1 0.000346989 0.000123145 -0.000401008 ------------------------------------------------------------------- Cartesian Forces: Max 0.012413844 RMS 0.003608663 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 = 0.000013813 at pt 19 Maximum DWI gradient std dev = 0.022515535 at pt 25 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.53053 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364844 0.711461 0.649719 2 6 0 -2.364796 -0.711137 0.650274 3 6 0 -1.485283 -1.368589 -0.167473 4 6 0 -1.485293 1.368307 -0.168464 5 1 0 -2.951827 1.247072 1.409968 6 1 0 -2.951710 -1.246183 1.410972 7 1 0 -1.291521 -2.446977 -0.051412 8 1 0 -1.291383 2.446740 -0.053086 9 6 0 1.365180 -1.139487 0.230339 10 6 0 0.266930 -0.689084 1.129970 11 6 0 0.266673 0.689014 1.129953 12 6 0 1.364777 1.139830 0.230393 13 8 0 2.014237 0.000298 -0.287013 14 1 0 -0.171790 -1.363314 1.868165 15 1 0 -0.172488 1.363100 1.868009 16 8 0 1.819697 2.219910 -0.105934 17 8 0 1.820495 -2.219371 -0.106084 18 6 0 -1.031321 0.760330 -1.447021 19 1 0 -0.017059 1.146697 -1.737165 20 1 0 -1.744591 1.125045 -2.240402 21 6 0 -1.031309 -0.761529 -1.446472 22 1 0 -0.017055 -1.148092 -1.736375 23 1 0 -1.744567 -1.126830 -2.239594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422598 0.000000 3 C 2.401674 1.369123 0.000000 4 C 1.369117 2.401654 2.736897 0.000000 5 H 1.099730 2.180899 3.388326 2.157977 0.000000 6 H 2.180891 1.099729 2.157980 3.388297 2.493255 7 H 3.408715 2.158107 1.101787 3.821995 4.305606 8 H 2.158112 3.408683 3.821966 1.101786 2.517301 9 C 4.185088 3.777903 2.887192 3.817495 5.071857 10 C 3.019669 2.675177 2.283710 2.998178 3.766629 11 C 2.675072 3.019129 2.997731 2.284012 3.278502 12 C 3.777487 4.184745 3.817500 2.886899 4.476155 13 O 4.534266 4.534377 3.759625 3.759283 5.394069 14 H 3.255578 2.591885 2.422625 3.651698 3.840920 15 H 2.591388 3.254466 3.650855 2.422954 2.819218 16 O 4.511853 5.164578 4.878935 3.413517 5.100178 17 O 5.165083 4.512595 3.414054 4.878889 6.090131 18 C 2.485356 2.888255 2.525000 1.486754 3.476729 19 H 3.376202 3.829267 3.308517 2.160011 4.304345 20 H 2.984722 3.480263 3.253074 2.102223 3.846753 21 C 2.888257 2.485371 1.486760 2.524997 3.985237 22 H 3.829294 3.376228 2.160039 3.308524 4.924344 23 H 3.480257 2.984765 2.102228 3.253078 4.517985 6 7 8 9 10 6 H 0.000000 7 H 2.517281 0.000000 8 H 4.305559 4.893718 0.000000 9 C 4.476697 2.974386 4.471989 0.000000 10 C 3.278561 2.629566 3.696127 1.489413 0.000000 11 C 3.765892 3.695677 2.629967 2.315046 1.378098 12 C 5.071379 4.472194 2.973813 2.279317 2.315045 13 O 5.394209 4.119793 4.119093 1.409978 2.352907 14 H 2.819698 2.472427 4.411486 2.257177 1.091784 15 H 3.839441 4.410567 2.473219 3.362934 2.224691 16 O 6.089427 5.609143 3.119786 3.406642 3.521476 17 O 5.101225 3.120807 5.608850 1.219280 2.506626 18 C 3.985237 3.507456 2.203331 3.487987 3.229108 19 H 4.924309 4.168994 2.479947 3.317875 3.416314 20 H 4.518008 4.213822 2.595501 4.572017 4.323966 21 C 3.476754 2.203325 3.507443 2.949188 2.885953 22 H 4.304372 2.480014 4.168956 2.403875 2.916722 23 H 3.846826 2.595416 4.213858 3.971304 3.948633 11 12 13 14 15 11 C 0.000000 12 C 1.489388 0.000000 13 O 2.352892 1.409979 0.000000 14 H 2.224692 3.362895 3.359009 0.000000 15 H 1.091779 2.257171 3.359035 2.726414 0.000000 16 O 2.506580 1.219279 2.235467 4.550009 2.932470 17 O 3.521485 3.406630 2.235442 2.932523 4.550069 18 C 2.886290 2.949411 3.346444 4.029778 3.477119 19 H 2.917250 2.404330 2.746513 4.395737 3.615007 20 H 3.949000 3.971550 4.382872 5.054301 4.405363 21 C 3.229055 3.488305 3.346651 3.476742 4.029567 22 H 3.416328 3.318467 2.746925 3.614273 4.395660 23 H 4.323913 4.572374 4.383104 4.404910 5.054067 16 17 18 19 20 16 O 0.000000 17 O 4.439281 0.000000 18 C 3.472347 4.337002 0.000000 19 H 2.680741 4.167427 1.123473 0.000000 20 H 4.296374 5.333880 1.127486 1.799467 0.000000 21 C 4.337540 3.471993 1.521859 2.180489 2.167546 22 H 4.168384 2.679940 2.180489 2.294789 2.899237 23 H 5.334524 4.295950 2.167548 2.899249 2.251875 21 22 23 21 C 0.000000 22 H 1.123471 0.000000 23 H 1.127486 1.799439 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): 1.2114524 0.8728639 0.6716486 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 469.7337598973 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000083 0.000000 -0.000161 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.557786743980E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.28D-06 Max=6.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.56D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.06D-08 Max=3.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.62D-09 Max=9.89D-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 0.001103432 0.002539269 -0.001005191 2 6 0.001092396 -0.002545815 -0.001015090 3 6 -0.014242413 -0.004345289 -0.008484848 4 6 -0.014228056 0.004334066 -0.008476893 5 1 0.000711124 -0.000219333 0.000602767 6 1 0.000709073 0.000218895 0.000600598 7 1 -0.000721133 -0.000241614 -0.000576579 8 1 -0.000721508 0.000241179 -0.000576661 9 6 0.002265209 0.000164107 0.000586507 10 6 0.011753226 0.002557608 0.011951373 11 6 0.011743370 -0.002546089 0.011946662 12 6 0.002261347 -0.000159582 0.000580123 13 8 0.000764847 0.000002273 -0.002645624 14 1 -0.000707291 -0.000143267 -0.000886137 15 1 -0.000706334 0.000143580 -0.000885239 16 8 -0.000544041 0.000444455 -0.000392245 17 8 -0.000549492 -0.000443851 -0.000386147 18 6 -0.000552791 0.000030338 -0.000434254 19 1 0.000088085 0.000018814 0.000537636 20 1 0.000479795 -0.000144634 -0.000568611 21 6 -0.000563084 -0.000031123 -0.000439573 22 1 0.000086564 -0.000019560 0.000536228 23 1 0.000477675 0.000145576 -0.000568803 ------------------------------------------------------------------- Cartesian Forces: Max 0.014242413 RMS 0.004183597 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 = 0.000010299 at pt 45 Maximum DWI gradient std dev = 0.014095292 at pt 25 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.79575 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363584 0.714316 0.648566 2 6 0 -2.363547 -0.713999 0.649111 3 6 0 -1.501384 -1.373333 -0.176949 4 6 0 -1.501378 1.373039 -0.177932 5 1 0 -2.942963 1.244607 1.418354 6 1 0 -2.942870 -1.243721 1.419332 7 1 0 -1.302663 -2.450600 -0.059972 8 1 0 -1.302530 2.450356 -0.061647 9 6 0 1.368042 -1.139287 0.231336 10 6 0 0.280273 -0.685971 1.143244 11 6 0 0.280007 0.685912 1.143223 12 6 0 1.367635 1.139635 0.231383 13 8 0 2.014841 0.000300 -0.289409 14 1 0 -0.181751 -1.367481 1.859677 15 1 0 -0.182435 1.367266 1.859530 16 8 0 1.819228 2.220319 -0.106342 17 8 0 1.820022 -2.219780 -0.106487 18 6 0 -1.032099 0.760352 -1.447705 19 1 0 -0.015607 1.146809 -1.729680 20 1 0 -1.737956 1.123319 -2.248865 21 6 0 -1.032099 -0.761552 -1.447161 22 1 0 -0.015622 -1.148213 -1.728907 23 1 0 -1.737958 -1.125092 -2.248060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428315 0.000000 3 C 2.404817 1.363973 0.000000 4 C 1.363970 2.404800 2.746372 0.000000 5 H 1.099756 2.182566 3.387736 2.154714 0.000000 6 H 2.182559 1.099755 2.154715 3.387711 2.488328 7 H 3.412370 2.155007 1.101670 3.830615 4.304716 8 H 2.155011 3.412342 3.830592 1.101669 2.516993 9 C 4.187476 3.778910 2.907761 3.835733 5.067220 10 C 3.032407 2.689747 2.321568 3.026435 3.767236 11 C 2.689622 3.031877 3.026004 2.321837 3.282586 12 C 3.778482 4.187144 3.835754 2.907447 4.472267 13 O 4.534338 4.534460 3.776685 3.776326 5.389302 14 H 3.249779 2.579291 2.426790 3.661109 3.826494 15 H 2.578796 3.248696 3.660294 2.427116 2.798249 16 O 4.509306 5.164934 4.893443 3.427744 5.094622 17 O 5.165421 4.510050 3.428290 4.893378 6.083842 18 C 2.483811 2.888443 2.527382 1.485911 3.478533 19 H 3.369881 3.825452 3.312042 2.160236 4.299895 20 H 2.992289 3.487888 3.253010 2.099308 3.862026 21 C 2.888444 2.483822 1.485915 2.527380 3.985882 22 H 3.825482 3.369906 2.160264 3.312055 4.919366 23 H 3.487875 2.992317 2.099308 3.253008 4.528808 6 7 8 9 10 6 H 0.000000 7 H 2.516977 0.000000 8 H 4.304675 4.900956 0.000000 9 C 4.472829 2.989493 4.483674 0.000000 10 C 3.282676 2.658445 3.713970 1.490071 0.000000 11 C 3.766518 3.713520 2.658834 2.312295 1.371883 12 C 5.066761 4.483878 2.988919 2.278922 2.312290 13 O 5.389461 4.131027 4.130327 1.410029 2.352060 14 H 2.798749 2.472780 4.418542 2.259519 1.091421 15 H 3.825053 4.417634 2.473584 3.367165 2.223274 16 O 6.083160 5.618348 3.130541 3.406544 3.518006 17 O 5.095680 3.131550 5.618052 1.218965 2.507034 18 C 3.985882 3.508450 2.202363 3.491201 3.244563 19 H 4.919328 4.169627 2.477446 3.314559 3.420573 20 H 4.528837 4.213505 2.595100 4.573620 4.342025 21 C 3.478551 2.202358 3.508438 2.953085 2.904864 22 H 4.299920 2.477505 4.169603 2.399408 2.924119 23 H 3.862079 2.595031 4.213529 3.974273 3.970772 11 12 13 14 15 11 C 0.000000 12 C 1.490051 0.000000 13 O 2.352052 1.410030 0.000000 14 H 2.223275 3.367131 3.363691 0.000000 15 H 1.091417 2.259512 3.363712 2.734747 0.000000 16 O 2.506993 1.218963 2.236126 4.554279 2.932407 17 O 3.518020 3.406535 2.236106 2.932458 4.554333 18 C 2.905180 2.953289 3.347115 4.023623 3.468151 19 H 2.924617 2.399828 2.740727 4.385516 3.599842 20 H 3.971115 3.974492 4.379969 5.050344 4.399780 21 C 3.244513 3.491525 3.347336 3.467769 4.023432 22 H 3.420606 3.315175 2.741171 3.599113 4.385469 23 H 4.341972 4.573985 4.380220 4.399322 5.050128 16 17 18 19 20 16 O 0.000000 17 O 4.440098 0.000000 18 C 3.472870 4.337586 0.000000 19 H 2.674746 4.163918 1.123440 0.000000 20 H 4.295040 5.331538 1.127757 1.799053 0.000000 21 C 4.338135 3.472525 1.521905 2.180577 2.166495 22 H 4.164901 2.673966 2.180578 2.295022 2.897696 23 H 5.332195 4.294636 2.166496 2.897714 2.248411 21 22 23 21 C 0.000000 22 H 1.123437 0.000000 23 H 1.127758 1.799026 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): 1.2078779 0.8696037 0.6701129 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 469.3676741961 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000085 0.000000 -0.000183 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) = -0.585828718051E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.88D-06 Max=5.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=9.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.33D-08 Max=2.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.41D-09 Max=7.02D-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 0.000815512 0.002028821 -0.000744247 2 6 0.000805234 -0.002034538 -0.000752266 3 6 -0.014361977 -0.004366401 -0.008834310 4 6 -0.014348841 0.004356144 -0.008827527 5 1 0.000684474 -0.000202837 0.000584810 6 1 0.000682714 0.000202543 0.000583078 7 1 -0.000994904 -0.000321758 -0.000744872 8 1 -0.000995072 0.000321227 -0.000744902 9 6 0.002943613 0.000227240 0.001247820 10 6 0.011997646 0.001915460 0.012249867 11 6 0.011990091 -0.001906115 0.012246091 12 6 0.002939710 -0.000222591 0.001241505 13 8 0.000690675 0.000002307 -0.003135181 14 1 -0.000542927 -0.000133174 -0.000721664 15 1 -0.000541959 0.000133320 -0.000720697 16 8 -0.000605401 0.000532422 -0.000580591 17 8 -0.000610081 -0.000531252 -0.000574542 18 6 -0.000932890 0.000055860 -0.000827942 19 1 0.000094697 -0.000002751 0.000626313 20 1 0.000570469 -0.000141345 -0.000681064 21 6 -0.000942802 -0.000056838 -0.000833381 22 1 0.000093353 0.000002138 0.000625156 23 1 0.000568667 0.000142119 -0.000681457 ------------------------------------------------------------------- Cartesian Forces: Max 0.014361977 RMS 0.004268009 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= -0.0030074304 Current lowest Hessian eigenvalue = 0.0000005233 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006466 at pt 45 Maximum DWI gradient std dev = 0.010415314 at pt 47 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.06097 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362686 0.716514 0.647755 2 6 0 -2.362660 -0.716203 0.648292 3 6 0 -1.517205 -1.377954 -0.186593 4 6 0 -1.517186 1.377650 -0.187568 5 1 0 -2.934652 1.242365 1.426144 6 1 0 -2.934581 -1.241483 1.427101 7 1 0 -1.317259 -2.455023 -0.070600 8 1 0 -1.317128 2.454772 -0.072276 9 6 0 1.371617 -1.139034 0.233073 10 6 0 0.293545 -0.683688 1.156538 11 6 0 0.293272 0.683639 1.156514 12 6 0 1.371206 1.139388 0.233113 13 8 0 2.015358 0.000302 -0.292143 14 1 0 -0.189009 -1.370985 1.853165 15 1 0 -0.189679 1.370768 1.853027 16 8 0 1.818722 2.220778 -0.106896 17 8 0 1.819513 -2.220238 -0.107036 18 6 0 -1.033308 0.760396 -1.448822 19 1 0 -0.014082 1.146649 -1.721212 20 1 0 -1.730367 1.121765 -2.258615 21 6 0 -1.033318 -0.761597 -1.448285 22 1 0 -0.014115 -1.148059 -1.720454 23 1 0 -1.730391 -1.123529 -2.257816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432718 0.000000 3 C 2.407856 1.360052 0.000000 4 C 1.360049 2.407843 2.755604 0.000000 5 H 1.099798 2.183625 3.387647 2.152111 0.000000 6 H 2.183620 1.099797 2.152111 3.387627 2.483848 7 H 3.415787 2.152478 1.101594 3.839666 4.304287 8 H 2.152481 3.415764 3.839647 1.101594 2.516263 9 C 4.190470 3.781008 2.928907 3.854325 5.063442 10 C 3.045486 2.704588 2.358988 3.055238 3.768770 11 C 2.704446 3.044966 3.054821 2.359230 3.287000 12 C 3.780568 4.190149 3.854359 2.928575 4.469267 13 O 4.534715 4.534848 3.793381 3.793006 5.384964 14 H 3.245850 2.570062 2.434084 3.672008 3.814513 15 H 2.569570 3.244793 3.671219 2.434410 2.780934 16 O 4.507381 5.165281 4.907712 3.441752 5.089408 17 O 5.165753 4.508127 3.442304 4.907631 6.078022 18 C 2.482903 2.888843 2.529807 1.485227 3.480350 19 H 3.363475 3.821072 3.314824 2.159803 4.294735 20 H 3.001840 3.496860 3.253815 2.097655 3.878440 21 C 2.888843 2.482911 1.485231 2.529805 3.986638 22 H 3.821104 3.363499 2.159829 3.314840 4.913731 23 H 3.496841 3.001856 2.097652 3.253809 4.540844 6 7 8 9 10 6 H 0.000000 7 H 2.516250 0.000000 8 H 4.304252 4.909795 0.000000 9 C 4.469848 3.009003 4.498670 0.000000 10 C 3.287116 2.690388 3.735529 1.490761 0.000000 11 C 3.768068 3.735079 2.690767 2.310348 1.367326 12 C 5.062998 4.498875 3.008427 2.278422 2.310340 13 O 5.385139 4.145364 4.144662 1.410085 2.351842 14 H 2.781451 2.479709 4.429040 2.261427 1.091112 15 H 3.813102 4.428143 2.480524 3.370609 2.222474 16 O 6.077358 5.630170 3.144759 3.406438 3.515445 17 O 5.090475 3.145758 5.629870 1.218723 2.507226 18 C 3.986638 3.509850 2.201441 3.495750 3.260953 19 H 4.913691 4.170711 2.475502 3.311153 3.424356 20 H 4.540878 4.213251 2.593791 4.576246 4.361095 21 C 3.480363 2.201438 3.509841 2.958570 2.924336 22 H 4.294758 2.475552 4.170699 2.395120 2.930423 23 H 3.878478 2.593736 4.213266 3.978344 3.993444 11 12 13 14 15 11 C 0.000000 12 C 1.490745 0.000000 13 O 2.351838 1.410086 0.000000 14 H 2.222475 3.370580 3.367790 0.000000 15 H 1.091109 2.261420 3.367807 2.741753 0.000000 16 O 2.507190 1.218721 2.236850 4.557805 2.932148 17 O 3.515461 3.406430 2.236832 2.932196 4.557852 18 C 2.924633 2.958754 3.348136 4.019794 3.462148 19 H 2.930897 2.395508 2.734040 4.375529 3.585562 20 H 3.993767 3.978539 4.376659 5.049388 4.397877 21 C 3.260909 3.496080 3.348370 3.461760 4.019623 22 H 3.424405 3.311790 2.734514 3.584834 4.375509 23 H 4.361045 4.576617 4.376928 4.397414 5.049192 16 17 18 19 20 16 O 0.000000 17 O 4.441016 0.000000 18 C 3.473839 4.338566 0.000000 19 H 2.668134 4.159755 1.123481 0.000000 20 H 4.293455 5.329158 1.127938 1.798626 0.000000 21 C 4.339127 3.473503 1.521994 2.180536 2.165541 22 H 4.160760 2.667372 2.180537 2.294708 2.896073 23 H 5.329827 4.293069 2.165542 2.896095 2.245294 21 22 23 21 C 0.000000 22 H 1.123478 0.000000 23 H 1.127939 1.798600 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): 1.2040673 0.8660642 0.6684677 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 468.9626433579 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000090 0.000000 -0.000202 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.613562503206E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.33D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=5.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553422 0.001488154 -0.000478326 2 6 0.000544204 -0.001492965 -0.000485115 3 6 -0.013605854 -0.003976221 -0.008552026 4 6 -0.013594626 0.003967072 -0.008546407 5 1 0.000605539 -0.000171759 0.000515238 6 1 0.000604030 0.000171532 0.000513825 7 1 -0.001204995 -0.000362080 -0.000862437 8 1 -0.001204974 0.000361449 -0.000862422 9 6 0.003447980 0.000251214 0.001864711 10 6 0.011466722 0.001320269 0.011688909 11 6 0.011461646 -0.001312781 0.011686303 12 6 0.003444278 -0.000246619 0.001859018 13 8 0.000536037 0.000002157 -0.003359925 14 1 -0.000332991 -0.000105922 -0.000508909 15 1 -0.000332106 0.000106014 -0.000507973 16 8 -0.000610157 0.000552338 -0.000725989 17 8 -0.000613954 -0.000550891 -0.000720000 18 6 -0.001277415 0.000070375 -0.001191678 19 1 0.000085580 -0.000026788 0.000667288 20 1 0.000615803 -0.000117894 -0.000731496 21 6 -0.001286749 -0.000071490 -0.001196918 22 1 0.000084375 0.000026294 0.000666265 23 1 0.000614203 0.000118543 -0.000731937 ------------------------------------------------------------------- Cartesian Forces: Max 0.013605854 RMS 0.004088024 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 = 0.000003625 at pt 34 Maximum DWI gradient std dev = 0.008158545 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.32619 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362053 0.718184 0.647230 2 6 0 -2.362038 -0.717878 0.647760 3 6 0 -1.532749 -1.382277 -0.196284 4 6 0 -1.532717 1.381963 -0.197254 5 1 0 -2.927082 1.240413 1.433160 6 1 0 -2.927029 -1.239533 1.434098 7 1 0 -1.335117 -2.460039 -0.083143 8 1 0 -1.334984 2.459779 -0.084819 9 6 0 1.375883 -1.138753 0.235559 10 6 0 0.306695 -0.682013 1.169701 11 6 0 0.306417 0.681972 1.169675 12 6 0 1.375467 1.139112 0.235593 13 8 0 2.015762 0.000304 -0.295129 14 1 0 -0.193531 -1.373831 1.848771 15 1 0 -0.194188 1.373612 1.848643 16 8 0 1.818209 2.221260 -0.107585 17 8 0 1.818996 -2.220719 -0.107719 18 6 0 -1.034963 0.760448 -1.450383 19 1 0 -0.012607 1.146198 -1.711961 20 1 0 -1.722051 1.120544 -2.269343 21 6 0 -1.034984 -0.761651 -1.449852 22 1 0 -0.012657 -1.147615 -1.711216 23 1 0 -1.722097 -1.122299 -2.268549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436062 0.000000 3 C 2.410643 1.357040 0.000000 4 C 1.357038 2.410633 2.764240 0.000000 5 H 1.099849 2.184270 3.387884 2.150009 0.000000 6 H 2.184265 1.099848 2.150009 3.387868 2.479946 7 H 3.418939 2.150328 1.101558 3.848771 4.304286 8 H 2.150330 3.418920 3.848757 1.101557 2.515132 9 C 4.194026 3.784058 2.950581 3.873150 5.060651 10 C 3.058716 2.719530 2.395796 3.084153 3.771266 11 C 2.719373 3.058206 3.083748 2.396017 3.291929 12 C 3.783607 4.193714 3.873196 2.950232 4.467254 13 O 4.535268 4.535411 3.809623 3.809235 5.381130 14 H 3.243873 2.564200 2.444550 3.684296 3.805168 15 H 2.563712 3.242842 3.683531 2.444878 2.767504 16 O 4.505949 5.165611 4.921612 3.455599 5.084657 17 O 5.166069 4.506697 3.456157 4.921515 6.072808 18 C 2.482526 2.889425 2.532159 1.484713 3.482141 19 H 3.356914 3.816135 3.316820 2.158856 4.288919 20 H 3.012954 3.506973 3.255383 2.097079 3.895510 21 C 2.889425 2.482531 1.484715 2.532157 3.987487 22 H 3.816167 3.356937 2.158880 3.316840 4.907510 23 H 3.506948 3.012961 2.097075 3.255373 4.553795 6 7 8 9 10 6 H 0.000000 7 H 2.515123 0.000000 8 H 4.304256 4.919818 0.000000 9 C 4.467852 3.032636 4.516733 0.000000 10 C 3.292067 2.725168 3.760290 1.491441 0.000000 11 C 3.770580 3.759842 2.725537 2.308976 1.363984 12 C 5.060222 4.516940 3.032057 2.277866 2.308967 13 O 5.381320 4.162525 4.161820 1.410151 2.352062 14 H 2.768032 2.493062 4.442775 2.262912 1.090859 15 H 3.803786 4.441891 2.493883 3.373298 2.222035 16 O 6.072162 5.644344 3.162283 3.406331 3.513563 17 O 5.085733 3.163274 5.644039 1.218540 2.507284 18 C 3.987489 3.511548 2.200569 3.501649 3.278045 19 H 4.907469 4.172172 2.474221 3.307830 3.427577 20 H 4.553834 4.213046 2.591432 4.579973 4.380872 21 C 3.482151 2.200567 3.511542 2.965653 2.944232 22 H 4.288941 2.474263 4.172170 2.391245 2.935720 23 H 3.895536 2.591389 4.213053 3.983505 4.016393 11 12 13 14 15 11 C 0.000000 12 C 1.491428 0.000000 13 O 2.352059 1.410152 0.000000 14 H 2.222036 3.373275 3.371280 0.000000 15 H 1.090857 2.262905 3.371293 2.747443 0.000000 16 O 2.507253 1.218538 2.237599 4.560603 2.931737 17 O 3.513580 3.406325 2.237584 2.931780 4.560644 18 C 2.944514 2.965818 3.349531 4.018404 3.459255 19 H 2.936172 2.391603 2.726677 4.366015 3.572477 20 H 4.016699 3.983675 4.373066 5.051449 4.399570 21 C 3.278006 3.501985 3.349778 3.458861 4.018253 22 H 3.427642 3.308485 2.727179 3.571749 4.366020 23 H 4.380827 4.580351 4.373353 4.399102 5.051272 16 17 18 19 20 16 O 0.000000 17 O 4.441979 0.000000 18 C 3.475294 4.339952 0.000000 19 H 2.661140 4.155056 1.123582 0.000000 20 H 4.291645 5.326881 1.128031 1.798203 0.000000 21 C 4.340524 3.474968 1.522099 2.180331 2.164782 22 H 4.156082 2.660396 2.180332 2.293813 2.894491 23 H 5.327562 4.291276 2.164783 2.894516 2.242843 21 22 23 21 C 0.000000 22 H 1.123580 0.000000 23 H 1.128032 1.798179 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): 1.2001166 0.8622820 0.6667376 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 468.5272373742 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000102 0.000000 -0.000216 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639798080018E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.92D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363441 0.001048353 -0.000262614 2 6 0.000355410 -0.001052333 -0.000268419 3 6 -0.012489047 -0.003392365 -0.007955966 4 6 -0.012479818 0.003384366 -0.007951360 5 1 0.000505541 -0.000135556 0.000426449 6 1 0.000504250 0.000135357 0.000425287 7 1 -0.001333087 -0.000362457 -0.000925933 8 1 -0.001332939 0.000361764 -0.000925881 9 6 0.003751245 0.000240859 0.002327147 10 6 0.010597947 0.000889430 0.010712610 11 6 0.010595034 -0.000883420 0.010711211 12 6 0.003748031 -0.000236489 0.002322378 13 8 0.000367216 0.000001918 -0.003335765 14 1 -0.000141264 -0.000076434 -0.000305744 15 1 -0.000140473 0.000076510 -0.000304871 16 8 -0.000557905 0.000518614 -0.000808153 17 8 -0.000560778 -0.000517066 -0.000802248 18 6 -0.001552762 0.000071601 -0.001474259 19 1 0.000063586 -0.000047300 0.000666894 20 1 0.000618349 -0.000085097 -0.000728575 21 6 -0.001561366 -0.000072790 -0.001479140 22 1 0.000062512 0.000046892 0.000665940 23 1 0.000616878 0.000085645 -0.000728987 ------------------------------------------------------------------- Cartesian Forces: Max 0.012489047 RMS 0.003789472 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 = 0.000001824 at pt 34 Maximum DWI gradient std dev = 0.006457621 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.59143 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361609 0.719450 0.646936 2 6 0 -2.361603 -0.719149 0.647459 3 6 0 -1.548033 -1.386189 -0.205954 4 6 0 -1.547991 1.385865 -0.206918 5 1 0 -2.920365 1.238789 1.439314 6 1 0 -2.920330 -1.237910 1.440236 7 1 0 -1.355781 -2.465383 -0.097325 8 1 0 -1.355645 2.465114 -0.098999 9 6 0 1.380763 -1.138469 0.238723 10 6 0 0.319714 -0.680761 1.182630 11 6 0 0.319433 0.680727 1.182603 12 6 0 1.380344 1.138834 0.238752 13 8 0 2.016057 0.000305 -0.298242 14 1 0 -0.195541 -1.376064 1.846416 15 1 0 -0.196186 1.375844 1.846300 16 8 0 1.817730 2.221739 -0.108380 17 8 0 1.818515 -2.221196 -0.108508 18 6 0 -1.037068 0.760496 -1.452369 19 1 0 -0.011331 1.145484 -1.702195 20 1 0 -1.713324 1.119735 -2.280691 21 6 0 -1.037100 -0.761700 -1.451844 22 1 0 -0.011398 -1.146907 -1.701464 23 1 0 -1.713391 -1.121483 -2.279902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438599 0.000000 3 C 2.413098 1.354678 0.000000 4 C 1.354677 2.413091 2.772054 0.000000 5 H 1.099902 2.184667 3.388320 2.148284 0.000000 6 H 2.184663 1.099902 2.148284 3.388307 2.476699 7 H 3.421809 2.148422 1.101554 3.857598 4.304657 8 H 2.148424 3.421795 3.857588 1.101554 2.513688 9 C 4.198077 3.787902 2.972700 3.892102 5.058900 10 C 3.071978 2.734473 2.431928 3.112893 3.774740 11 C 2.734305 3.071479 3.112500 2.432131 3.297518 12 C 3.787441 4.197775 3.892158 2.972338 4.466256 13 O 4.535911 4.536064 3.825391 3.824990 5.377844 14 H 3.243730 2.561418 2.457959 3.697777 3.798402 15 H 2.560935 3.242722 3.697034 2.458289 2.757821 16 O 4.504914 5.165940 4.935081 3.469362 5.080462 17 O 5.166385 4.505665 3.469925 4.934970 6.068297 18 C 2.482575 2.890159 2.534342 1.484344 3.483878 19 H 3.350183 3.810710 3.318065 2.157535 4.282553 20 H 3.025144 3.517928 3.257531 2.097306 3.912743 21 C 2.890157 2.482578 1.484346 2.534341 3.988413 22 H 3.810743 3.350206 2.157558 3.318089 4.900829 23 H 3.517897 3.025144 2.097301 3.257516 4.567301 6 7 8 9 10 6 H 0.000000 7 H 2.513681 0.000000 8 H 4.304633 4.930497 0.000000 9 C 4.466869 3.059788 4.537378 0.000000 10 C 3.297675 2.762326 3.787602 1.492073 0.000000 11 C 3.774070 3.787158 2.762685 2.307987 1.361487 12 C 5.058485 4.537588 3.059204 2.277303 2.307979 13 O 5.378048 4.182018 4.181310 1.410226 2.352533 14 H 2.758359 2.512151 4.459275 2.264036 1.090664 15 H 3.797046 4.458404 2.512975 3.375328 2.221763 16 O 6.067668 5.660424 3.182708 3.406232 3.512159 17 O 5.081546 3.183694 5.660113 1.218398 2.507266 18 C 3.988416 3.513405 2.199733 3.508813 3.295648 19 H 4.900787 4.173909 2.473629 3.304774 3.430302 20 H 4.567346 4.212837 2.588002 4.584791 4.401093 21 C 3.483886 2.199731 3.513401 2.974228 2.964447 22 H 4.282574 2.473663 4.173917 2.387993 2.940225 23 H 3.912758 2.587972 4.212837 3.989681 4.039416 11 12 13 14 15 11 C 0.000000 12 C 1.492062 0.000000 13 O 2.352532 1.410227 0.000000 14 H 2.221764 3.375309 3.374184 0.000000 15 H 1.090662 2.264030 3.374194 2.751908 0.000000 16 O 2.507239 1.218396 2.238336 4.562748 2.931240 17 O 3.512175 3.406227 2.238323 2.931279 4.562783 18 C 2.964715 2.974376 3.351339 4.019334 3.459329 19 H 2.940657 2.388321 2.718974 4.357153 3.560766 20 H 4.039707 3.989829 4.369383 5.056253 4.404470 21 C 3.295616 3.509156 3.351599 3.458929 4.019202 22 H 3.430384 3.305449 2.719503 3.560039 4.357183 23 H 4.401054 4.585177 4.369687 4.403996 5.056095 16 17 18 19 20 16 O 0.000000 17 O 4.442935 0.000000 18 C 3.477271 4.341751 0.000000 19 H 2.654060 4.150025 1.123728 0.000000 20 H 4.289719 5.324855 1.128048 1.797804 0.000000 21 C 4.342333 3.476955 1.522195 2.179960 2.164269 22 H 4.151072 2.653335 2.179961 2.292391 2.893047 23 H 5.325548 4.289368 2.164270 2.893077 2.241218 21 22 23 21 C 0.000000 22 H 1.123725 0.000000 23 H 1.128049 1.797782 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): 1.1961111 0.8582922 0.6649407 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 468.0695629499 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000121 0.000000 -0.000226 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.664049052270E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.57D-07 Max=9.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235491 0.000729450 -0.000107735 2 6 0.000228663 -0.000732719 -0.000112679 3 6 -0.011291982 -0.002774676 -0.007251951 4 6 -0.011284566 0.002767750 -0.007248188 5 1 0.000405925 -0.000100827 0.000339351 6 1 0.000404828 0.000100642 0.000338397 7 1 -0.001382240 -0.000332063 -0.000941891 8 1 -0.001382028 0.000331354 -0.000941813 9 6 0.003863496 0.000208211 0.002593238 10 6 0.009641874 0.000606191 0.009608843 11 6 0.009640618 -0.000601285 0.009608508 12 6 0.003860939 -0.000204183 0.002589538 13 8 0.000234699 0.000001640 -0.003111476 14 1 0.000007386 -0.000050646 -0.000139874 15 1 0.000008094 0.000050721 -0.000139063 16 8 -0.000453978 0.000452161 -0.000825113 17 8 -0.000455952 -0.000450629 -0.000819340 18 6 -0.001755494 0.000063111 -0.001662495 19 1 0.000033160 -0.000060904 0.000635123 20 1 0.000586758 -0.000053360 -0.000689151 21 6 -0.001763287 -0.000064322 -0.001666943 22 1 0.000032212 0.000060558 0.000634213 23 1 0.000585384 0.000053824 -0.000689503 ------------------------------------------------------------------- Cartesian Forces: Max 0.011291982 RMS 0.003455145 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 = 0.000000764 at pt 34 Maximum DWI gradient std dev = 0.005248354 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.85669 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361304 0.720416 0.646821 2 6 0 -2.361307 -0.720120 0.647338 3 6 0 -1.563096 -1.389644 -0.215574 4 6 0 -1.563044 1.389311 -0.216534 5 1 0 -2.914516 1.237496 1.444618 6 1 0 -2.914497 -1.236620 1.445524 7 1 0 -1.378661 -2.470797 -0.112803 8 1 0 -1.378522 2.470516 -0.114476 9 6 0 1.386147 -1.138202 0.242435 10 6 0 0.332625 -0.679797 1.195282 11 6 0 0.332343 0.679769 1.195256 12 6 0 1.385726 1.138573 0.242458 13 8 0 2.016277 0.000307 -0.301343 14 1 0 -0.195381 -1.377758 1.845892 15 1 0 -0.196014 1.377536 1.845788 16 8 0 1.817339 2.222191 -0.109240 17 8 0 1.818123 -2.221646 -0.109362 18 6 0 -1.039622 0.760529 -1.454745 19 1 0 -0.010407 1.144570 -1.692203 20 1 0 -1.704523 1.119330 -2.292339 21 6 0 -1.039664 -0.761735 -1.454226 22 1 0 -0.010489 -1.145997 -1.691487 23 1 0 -1.704612 -1.121070 -2.291554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440536 0.000000 3 C 2.415206 1.352783 0.000000 4 C 1.352783 2.415201 2.778955 0.000000 5 H 1.099951 2.184938 3.388870 2.146846 0.000000 6 H 2.184934 1.099951 2.146846 3.388860 2.474116 7 H 3.424392 2.146690 1.101576 3.865901 4.305327 8 H 2.146692 3.424381 3.865893 1.101576 2.512049 9 C 4.202545 3.792381 2.995168 3.911101 5.058151 10 C 3.085232 2.749389 2.467419 3.141336 3.779167 11 C 2.749212 3.084745 3.140956 2.467609 3.303836 12 C 3.791912 4.202252 3.911166 2.994793 4.466212 13 O 4.536605 4.536766 3.840733 3.840321 5.375103 14 H 3.245201 2.561300 2.473950 3.712246 3.793977 15 H 2.560822 3.244216 3.711524 2.474284 2.751509 16 O 4.504222 5.166303 4.948131 3.483130 5.076864 17 O 5.166735 4.504976 3.483697 4.948008 6.064518 18 C 2.482948 2.891007 2.536299 1.484084 3.485545 19 H 3.343300 3.804898 3.318662 2.155964 4.275760 20 H 3.037952 3.529396 3.260046 2.098064 3.929744 21 C 2.891004 2.482950 1.484085 2.536297 3.989396 22 H 3.804933 3.343324 2.155984 3.318690 4.893829 23 H 3.529358 3.037943 2.098059 3.260025 4.581013 6 7 8 9 10 6 H 0.000000 7 H 2.512045 0.000000 8 H 4.305308 4.941313 0.000000 9 C 4.466839 3.089687 4.560003 0.000000 10 C 3.304009 2.801297 3.816800 1.492637 0.000000 11 C 3.778512 3.816362 2.801648 2.307248 1.359566 12 C 5.057748 4.560218 3.089100 2.276775 2.307241 13 O 5.375320 4.203272 4.202560 1.410305 2.353107 14 H 2.752055 2.536015 4.477955 2.264883 1.090520 15 H 3.792647 4.477097 2.536842 3.376820 2.221539 16 O 6.063904 5.677901 3.205498 3.406148 3.511080 17 O 5.077956 3.206479 5.677583 1.218283 2.507210 18 C 3.989400 3.515284 2.198916 3.517095 3.313645 19 H 4.893785 4.175823 2.473680 3.302156 3.432718 20 H 4.581064 4.212549 2.583615 4.590617 4.421575 21 C 3.485551 2.198915 3.515281 2.984115 2.984926 22 H 4.275782 2.473707 4.175841 2.385520 2.944233 23 H 3.929749 2.583595 4.212541 3.996772 4.062399 11 12 13 14 15 11 C 0.000000 12 C 1.492628 0.000000 13 O 2.353106 1.410306 0.000000 14 H 2.221540 3.376806 3.376553 0.000000 15 H 1.090519 2.264877 3.376560 2.755294 0.000000 16 O 2.507187 1.218282 2.239028 4.564342 2.930727 17 O 3.511094 3.406144 2.239017 2.930762 4.564370 18 C 2.985182 2.984246 3.353623 4.022340 3.462064 19 H 2.944645 2.385820 2.711323 4.349077 3.550507 20 H 4.062678 3.996899 4.365847 5.063389 4.412070 21 C 3.313622 3.517445 3.353896 3.461658 4.022227 22 H 3.432818 3.302850 2.711880 3.549782 4.349132 23 H 4.421544 4.591012 4.366169 4.411591 5.063250 16 17 18 19 20 16 O 0.000000 17 O 4.443837 0.000000 18 C 3.479809 4.343976 0.000000 19 H 2.647205 4.144914 1.123903 0.000000 20 H 4.287859 5.323207 1.128005 1.797450 0.000000 21 C 4.344567 3.479503 1.522263 2.179449 2.163995 22 H 4.145981 2.646500 2.179450 2.290567 2.891795 23 H 5.323911 4.287527 2.163995 2.891829 2.240400 21 22 23 21 C 0.000000 22 H 1.123900 0.000000 23 H 1.128006 1.797429 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): 1.1921136 0.8541210 0.6630859 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 467.5957792681 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000145 0.000000 -0.000233 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) = -0.686198320937E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=9.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.29D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=3.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147274 0.000510640 -0.000010560 2 6 0.000141581 -0.000513314 -0.000014717 3 6 -0.010150068 -0.002213394 -0.006549499 4 6 -0.010144169 0.002207417 -0.006546418 5 1 0.000319128 -0.000071523 0.000264581 6 1 0.000318206 0.000071350 0.000263800 7 1 -0.001367996 -0.000283753 -0.000921175 8 1 -0.001367767 0.000283066 -0.000921080 9 6 0.003818583 0.000165667 0.002675389 10 6 0.008721529 0.000424173 0.008536296 11 6 0.008721423 -0.000420058 0.008536794 12 6 0.003816747 -0.000162041 0.002672760 13 8 0.000165258 0.000001364 -0.002751834 14 1 0.000112417 -0.000030133 -0.000016317 15 1 0.000113056 0.000030212 -0.000015561 16 8 -0.000309951 0.000371519 -0.000787213 17 8 -0.000311100 -0.000370089 -0.000781647 18 6 -0.001898856 0.000050586 -0.001767000 19 1 -0.000000976 -0.000066989 0.000583099 20 1 0.000532288 -0.000028777 -0.000630323 21 6 -0.001905809 -0.000051779 -0.001770986 22 1 -0.000001801 0.000066688 0.000582226 23 1 0.000531002 0.000029169 -0.000630613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010150068 RMS 0.003126748 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 = 0.000000175 at pt 34 Maximum DWI gradient std dev = 0.004512367 at pt 71 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 2.12197 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361112 0.721165 0.646831 2 6 0 -2.361123 -0.720872 0.647343 3 6 0 -1.577986 -1.392653 -0.225143 4 6 0 -1.577926 1.392311 -0.226098 5 1 0 -2.909458 1.236503 1.449159 6 1 0 -2.909454 -1.235630 1.450052 7 1 0 -1.403149 -2.476065 -0.129226 8 1 0 -1.403006 2.475773 -0.130898 9 6 0 1.391914 -1.137967 0.246540 10 6 0 0.345471 -0.679031 1.207662 11 6 0 0.345190 0.679010 1.207637 12 6 0 1.391490 1.138342 0.246560 13 8 0 2.016481 0.000308 -0.304300 14 1 0 -0.193387 -1.378991 1.846961 15 1 0 -0.194008 1.378769 1.846869 16 8 0 1.817093 2.222600 -0.110121 17 8 0 1.817876 -2.222054 -0.110237 18 6 0 -1.042630 0.760544 -1.457470 19 1 0 -0.009972 1.143532 -1.682247 20 1 0 -1.695955 1.119253 -2.304048 21 6 0 -1.042682 -0.761752 -1.456957 22 1 0 -0.010069 -1.144964 -1.681546 23 1 0 -1.696066 -1.120988 -2.303268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442037 0.000000 3 C 2.416992 1.351230 0.000000 4 C 1.351230 2.416989 2.784963 0.000000 5 H 1.099994 2.185154 3.389479 2.145632 0.000000 6 H 2.185152 1.099994 2.145633 3.389471 2.472133 7 H 3.426694 2.145105 1.101612 3.873533 4.306208 8 H 2.145106 3.426687 3.873528 1.101613 2.510332 9 C 4.207351 3.797353 3.017889 3.930094 5.058280 10 C 3.098495 2.764300 2.502373 3.169476 3.784462 11 C 2.764118 3.098019 3.169108 2.502552 3.310870 12 C 3.796876 4.207066 3.930168 3.017505 4.466993 13 O 4.537357 4.537526 3.855749 3.855328 5.372864 14 H 3.248076 2.563451 2.492171 3.727551 3.791582 15 H 2.562981 3.247113 3.726849 2.492509 2.748105 16 O 4.503852 5.166746 4.960831 3.496997 5.073857 17 O 5.167168 4.504609 3.497569 4.960698 6.061437 18 C 2.483552 2.891929 2.538009 1.483896 3.487130 19 H 3.336294 3.798802 3.318742 2.154238 4.268649 20 H 3.051000 3.541076 3.262735 2.099135 3.946252 21 C 2.891924 2.483553 1.483898 2.538008 3.990412 22 H 3.798839 3.336319 2.154257 3.318775 4.886630 23 H 3.541030 3.050983 2.099131 3.262707 4.594648 6 7 8 9 10 6 H 0.000000 7 H 2.510329 0.000000 8 H 4.306193 4.951838 0.000000 9 C 4.467633 3.121551 4.584010 0.000000 10 C 3.311056 2.841526 3.847298 1.493125 0.000000 11 C 3.783823 3.846867 2.841870 2.306674 1.358041 12 C 5.057890 4.584229 3.120962 2.276308 2.306668 13 O 5.373094 4.225748 4.225031 1.410382 2.353680 14 H 2.748656 2.563671 4.498256 2.265529 1.090420 15 H 3.790276 4.497412 2.564499 3.377893 2.221298 16 O 6.060837 5.696295 3.230104 3.406081 3.510226 17 O 5.074957 3.231081 5.695971 1.218187 2.507141 18 C 3.990417 3.517079 2.198107 3.526328 3.331986 19 H 4.886584 4.177834 2.474287 3.300111 3.435062 20 H 4.594706 4.212114 2.578478 4.597334 4.442225 21 C 3.487134 2.198107 3.517077 2.995111 3.005662 22 H 4.268672 2.474307 4.177861 2.383929 2.948054 23 H 3.946247 2.578467 4.212097 4.004676 4.085319 11 12 13 14 15 11 C 0.000000 12 C 1.493117 0.000000 13 O 2.353679 1.410383 0.000000 14 H 2.221299 3.377882 3.378448 0.000000 15 H 1.090419 2.265523 3.378453 2.757760 0.000000 16 O 2.507121 1.218185 2.239652 4.565486 2.930253 17 O 3.510238 3.406078 2.239643 2.930283 4.565508 18 C 3.005909 2.995227 3.356475 4.027169 3.467134 19 H 2.948448 2.384201 2.704110 4.341897 3.541731 20 H 4.085587 4.004783 4.362708 5.072457 4.421912 21 C 3.331972 3.526686 3.356759 3.466722 4.027076 22 H 3.435181 3.300825 2.704693 3.541008 4.341978 23 H 4.442203 4.597738 4.363048 4.421427 5.072337 16 17 18 19 20 16 O 0.000000 17 O 4.444654 0.000000 18 C 3.482955 4.346656 0.000000 19 H 2.640859 4.139977 1.124094 0.000000 20 H 4.286281 5.322044 1.127919 1.797156 0.000000 21 C 4.347256 3.482661 1.522295 2.178842 2.163911 22 H 4.141061 2.640173 2.178842 2.288496 2.890745 23 H 5.322759 4.285968 2.163912 2.890784 2.240241 21 22 23 21 C 0.000000 22 H 1.124091 0.000000 23 H 1.127921 1.797137 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): 1.1881633 0.8497843 0.6611742 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 467.1097349455 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000170 0.000000 -0.000238 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.706307874230E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.23D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080660 0.000363986 0.000036219 2 6 0.000076001 -0.000366177 0.000032781 3 6 -0.009116275 -0.001744182 -0.005895604 4 6 -0.009111596 0.001739025 -0.005893082 5 1 0.000249986 -0.000049159 0.000205303 6 1 0.000249226 0.000049002 0.000204674 7 1 -0.001309979 -0.000229262 -0.000875325 8 1 -0.001309764 0.000228621 -0.000875219 9 6 0.003661160 0.000122741 0.002616292 10 6 0.007885571 0.000305088 0.007565048 11 6 0.007886239 -0.000301540 0.007566170 12 6 0.003660010 -0.000119542 0.002614613 13 8 0.000163079 0.000001125 -0.002321673 14 1 0.000183399 -0.000014814 0.000071724 15 1 0.000183978 0.000014902 0.000072432 16 8 -0.000141472 0.000289385 -0.000710241 17 8 -0.000141906 -0.000288107 -0.000704966 18 6 -0.002000856 0.000038711 -0.001808050 19 1 -0.000034967 -0.000066996 0.000520834 20 1 0.000465683 -0.000012681 -0.000565055 21 6 -0.002006986 -0.000039867 -0.001811584 22 1 -0.000035677 0.000066728 0.000520006 23 1 0.000464487 0.000013011 -0.000565296 ------------------------------------------------------------------- Cartesian Forces: Max 0.009116275 RMS 0.002822538 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 = 0.000000146 at pt 15 Maximum DWI gradient std dev = 0.004197973 at pt 71 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.38727 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361023 0.721753 0.646909 2 6 0 -2.361042 -0.721464 0.647414 3 6 0 -1.592750 -1.395254 -0.234665 4 6 0 -1.592684 1.394904 -0.235616 5 1 0 -2.905058 1.235759 1.453066 6 1 0 -2.905068 -1.234888 1.453947 7 1 0 -1.428705 -2.481037 -0.146267 8 1 0 -1.428558 2.480733 -0.147937 9 6 0 1.397946 -1.137768 0.250891 10 6 0 0.358298 -0.678406 1.219799 11 6 0 0.358018 0.678391 1.219776 12 6 0 1.397521 1.138148 0.250909 13 8 0 2.016745 0.000310 -0.307001 14 1 0 -0.189816 -1.379842 1.849428 15 1 0 -0.190424 1.379620 1.849348 16 8 0 1.817046 2.222955 -0.110981 17 8 0 1.817828 -2.222407 -0.111091 18 6 0 -1.046107 0.760542 -1.460511 19 1 0 -0.010136 1.142440 -1.672536 20 1 0 -1.687877 1.119411 -2.315666 21 6 0 -1.046168 -0.761752 -1.460004 22 1 0 -0.010248 -1.143877 -1.671851 23 1 0 -1.688010 -1.121139 -2.314889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443217 0.000000 3 C 2.418499 1.349937 0.000000 4 C 1.349936 2.418497 2.790158 0.000000 5 H 1.100030 2.185349 3.390106 2.144599 0.000000 6 H 2.185347 1.100029 2.144600 3.390101 2.470647 7 H 3.428733 2.143660 1.101657 3.880436 4.307209 8 H 2.143661 3.428728 3.880432 1.101658 2.508630 9 C 4.212422 3.802700 3.040778 3.949048 5.059121 10 C 3.111810 2.779260 2.536912 3.197370 3.790506 11 C 2.779073 3.111346 3.197014 2.537084 3.318547 12 C 3.802217 4.212145 3.949130 3.040387 4.468433 13 O 4.538202 4.538379 3.870566 3.870137 5.371063 14 H 3.252214 2.567590 2.512351 3.743616 3.790911 15 H 2.567129 3.251273 3.742934 2.512696 2.747176 16 O 4.503806 5.167318 4.973273 3.511048 5.071397 17 O 5.167731 4.504566 3.511623 4.973131 6.058973 18 C 2.484296 2.892878 2.539483 1.483755 3.488620 19 H 3.329185 3.792501 3.318438 2.152425 4.261300 20 H 3.064002 3.552720 3.265449 2.100373 3.962122 21 C 2.892872 2.484296 1.483756 2.539481 3.991428 22 H 3.792541 3.329212 2.152442 3.318476 4.879314 23 H 3.552667 3.063977 2.100368 3.265415 4.608000 6 7 8 9 10 6 H 0.000000 7 H 2.508629 0.000000 8 H 4.307198 4.961770 0.000000 9 C 4.469084 3.154689 4.608876 0.000000 10 C 3.318743 2.882532 3.878623 1.493541 0.000000 11 C 3.789882 3.878200 2.882869 2.306213 1.356797 12 C 5.058742 4.609100 3.154098 2.275916 2.306209 13 O 5.371303 4.249005 4.248284 1.410453 2.354192 14 H 2.747729 2.594278 4.519733 2.266034 1.090355 15 H 3.789629 4.518904 2.595106 3.378643 2.221013 16 O 6.058386 5.715215 3.256035 3.406032 3.509532 17 O 5.072503 3.257009 5.714885 1.218103 2.507077 18 C 3.991434 3.518728 2.197311 3.536364 3.350669 19 H 4.879264 4.179882 2.475349 3.298729 3.437561 20 H 4.608065 4.211495 2.572837 4.604821 4.463014 21 C 3.488621 2.197312 3.518728 3.007033 3.026684 22 H 4.261324 2.475363 4.179918 2.383272 2.951970 23 H 3.962108 2.572835 4.211470 4.013307 4.108212 11 12 13 14 15 11 C 0.000000 12 C 1.493535 0.000000 13 O 2.354191 1.410454 0.000000 14 H 2.221014 3.378635 3.379928 0.000000 15 H 1.090354 2.266028 3.379931 2.759462 0.000000 16 O 2.507061 1.218101 2.240191 4.566272 2.929853 17 O 3.509541 3.406029 2.240183 2.929878 4.566289 18 C 3.026922 3.007135 3.360000 4.033630 3.474280 19 H 2.952346 2.383518 2.697664 4.335714 3.534463 20 H 4.108472 4.013395 4.360200 5.083155 4.433669 21 C 3.350667 3.536730 3.360296 3.473862 4.033557 22 H 3.437701 3.299464 2.698274 3.533742 4.335821 23 H 4.463003 4.605236 4.360558 4.433176 5.083053 16 17 18 19 20 16 O 0.000000 17 O 4.445362 0.000000 18 C 3.486765 4.349833 0.000000 19 H 2.635253 4.135427 1.124294 0.000000 20 H 4.285199 5.321454 1.127806 1.796931 0.000000 21 C 4.350440 3.486482 1.522293 2.178182 2.163960 22 H 4.136530 2.634590 2.178182 2.286317 2.889881 23 H 5.322179 4.284906 2.163961 2.889926 2.240551 21 22 23 21 C 0.000000 22 H 1.124291 0.000000 23 H 1.127807 1.796914 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): 1.1842818 0.8452896 0.6592011 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 466.6133803618 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000195 0.000000 -0.000239 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.724521464577E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.78D-07 Max=7.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.41D-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 0.000024396 0.000266170 0.000042221 2 6 0.000020650 -0.000267968 0.000039434 3 6 -0.008201219 -0.001369832 -0.005304240 4 6 -0.008197506 0.001365376 -0.005302174 5 1 0.000198060 -0.000033431 0.000160363 6 1 0.000197448 0.000033294 0.000159863 7 1 -0.001226189 -0.000176740 -0.000814556 8 1 -0.001226001 0.000176155 -0.000814448 9 6 0.003435871 0.000085239 0.002466856 10 6 0.007145239 0.000224432 0.006714403 11 6 0.007146366 -0.000221302 0.006715915 12 6 0.003435302 -0.000082443 0.002465972 13 8 0.000216690 0.000000915 -0.001875245 14 1 0.000231036 -0.000004097 0.000134088 15 1 0.000231564 0.000004197 0.000134744 16 8 0.000035151 0.000213096 -0.000610280 17 8 0.000035296 -0.000211987 -0.000605373 18 6 -0.002076620 0.000029854 -0.001806365 19 1 -0.000066251 -0.000063208 0.000455933 20 1 0.000395318 -0.000003487 -0.000501297 21 6 -0.002081972 -0.000030962 -0.001809477 22 1 -0.000066851 0.000062968 0.000455162 23 1 0.000394222 0.000003761 -0.000501502 ------------------------------------------------------------------- Cartesian Forces: Max 0.008201219 RMS 0.002548916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000279 at pt 68 Maximum DWI gradient std dev = 0.004185607 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65258 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361044 0.722224 0.646995 2 6 0 -2.361069 -0.721938 0.647496 3 6 0 -1.607423 -1.397501 -0.244143 4 6 0 -1.607350 1.397143 -0.245091 5 1 0 -2.901172 1.235202 1.456467 6 1 0 -2.901194 -1.234334 1.457338 7 1 0 -1.454884 -2.485620 -0.163642 8 1 0 -1.454733 2.485305 -0.165311 9 6 0 1.404148 -1.137607 0.255368 10 6 0 0.371144 -0.677885 1.231727 11 6 0 0.370866 0.677875 1.231707 12 6 0 1.403722 1.137993 0.255385 13 8 0 2.017141 0.000311 -0.309368 14 1 0 -0.184833 -1.380379 1.853164 15 1 0 -0.185429 1.380158 1.853097 16 8 0 1.817241 2.223248 -0.111782 17 8 0 1.818024 -2.222699 -0.111885 18 6 0 -1.050076 0.760527 -1.463842 19 1 0 -0.010981 1.141343 -1.663227 20 1 0 -1.680481 1.119720 -2.327103 21 6 0 -1.050147 -0.761739 -1.463340 22 1 0 -0.011108 -1.142785 -1.662559 23 1 0 -1.680637 -1.121442 -2.326328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444162 0.000000 3 C 2.419774 1.348846 0.000000 4 C 1.348846 2.419774 2.794644 0.000000 5 H 1.100059 2.185530 3.390721 2.143711 0.000000 6 H 2.185529 1.100059 2.143712 3.390717 2.469536 7 H 3.430528 2.142357 1.101704 3.886609 4.308251 8 H 2.142358 3.430526 3.886607 1.101705 2.507012 9 C 4.217703 3.808334 3.063759 3.967940 5.060499 10 C 3.125231 2.794325 2.571141 3.225085 3.797165 11 C 2.794135 3.124780 3.224740 2.571307 3.326765 12 C 3.807846 4.217433 3.968029 3.063363 4.470365 13 O 4.539195 4.539378 3.885306 3.884870 5.369631 14 H 3.257557 2.573555 2.534315 3.760433 3.791719 15 H 2.573104 3.256638 3.759771 2.534668 2.748380 16 O 4.504096 5.168064 4.985546 3.525343 5.069424 17 O 5.168470 4.504859 3.525923 4.985398 6.057031 18 C 2.485103 2.893812 2.540745 1.483641 3.489997 19 H 3.321985 3.786049 3.317854 2.150567 4.253764 20 H 3.076756 3.564146 3.268098 2.101687 3.977288 21 C 2.893805 2.485101 1.483642 2.540744 3.992410 22 H 3.786092 3.322014 2.150583 3.317897 4.871921 23 H 3.564086 3.076722 2.101681 3.268056 4.620933 6 7 8 9 10 6 H 0.000000 7 H 2.507012 0.000000 8 H 4.308242 4.970925 0.000000 9 C 4.471025 3.188538 4.634185 0.000000 10 C 3.326970 2.923925 3.910411 1.493894 0.000000 11 C 3.796556 3.909996 2.924256 2.305838 1.355761 12 C 5.060131 4.634413 3.187946 2.275600 2.305835 13 O 5.369881 4.272710 4.271985 1.410512 2.354619 14 H 2.748932 2.627184 4.542070 2.266440 1.090317 15 H 3.790459 4.541255 2.628014 3.379147 2.220679 16 O 6.056454 5.734364 3.282887 3.405994 3.508958 17 O 5.070537 3.283859 5.734029 1.218028 2.507031 18 C 3.992418 3.520207 2.196540 3.547086 3.369716 19 H 4.871868 4.181922 2.476773 3.298063 3.440403 20 H 4.621006 4.210693 2.566930 4.612985 4.483951 21 C 3.489997 2.196541 3.520208 3.019735 3.048030 22 H 4.253790 2.476781 4.181966 2.383573 2.956203 23 H 3.977264 2.566935 4.210659 4.022601 4.131138 11 12 13 14 15 11 C 0.000000 12 C 1.493889 0.000000 13 O 2.354618 1.410514 0.000000 14 H 2.220680 3.379142 3.381055 0.000000 15 H 1.090317 2.266435 3.381057 2.760537 0.000000 16 O 2.507018 1.218026 2.240636 4.566775 2.929545 17 O 3.508965 3.405992 2.240630 2.929565 4.566788 18 C 3.048261 3.019826 3.364307 4.041615 3.483338 19 H 2.956562 2.383794 2.692243 4.330625 3.528740 20 H 4.131390 4.022672 4.358526 5.095301 4.447143 21 C 3.369725 3.547460 3.364614 3.482913 4.041561 22 H 3.440564 3.298818 2.692877 3.528022 4.330758 23 H 4.483952 4.613411 4.358902 4.446643 5.095218 16 17 18 19 20 16 O 0.000000 17 O 4.445947 0.000000 18 C 3.491293 4.353553 0.000000 19 H 2.630570 4.131428 1.124497 0.000000 20 H 4.284797 5.321512 1.127675 1.796783 0.000000 21 C 4.354167 3.491023 1.522266 2.177508 2.164092 22 H 4.132547 2.629929 2.177508 2.284128 2.889179 23 H 5.322248 4.284525 2.164093 2.889230 2.241162 21 22 23 21 C 0.000000 22 H 1.124494 0.000000 23 H 1.127676 1.796767 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): 1.1804793 0.8406406 0.6571598 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 466.1074728309 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000216 0.000000 -0.000236 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.741016584714E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.58D-07 Max=7.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.09D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027648 0.000200453 0.000018368 2 6 -0.000030602 -0.000201935 0.000016152 3 6 -0.007396988 -0.001077826 -0.004775034 4 6 -0.007394033 0.001073968 -0.004773350 5 1 0.000160180 -0.000023054 0.000126798 6 1 0.000159699 0.000022939 0.000126409 7 1 -0.001130408 -0.000130532 -0.000746852 8 1 -0.001130252 0.000130006 -0.000746747 9 6 0.003180305 0.000055639 0.002272025 10 6 0.006495814 0.000167838 0.005979744 11 6 0.006497204 -0.000165032 0.005981474 12 6 0.003180190 -0.000053217 0.002271725 13 8 0.000307043 0.000000757 -0.001451740 14 1 0.000263523 0.000002772 0.000179010 15 1 0.000264002 -0.000002661 0.000179613 16 8 0.000205798 0.000146357 -0.000500785 17 8 0.000206373 -0.000145418 -0.000496315 18 6 -0.002135349 0.000024303 -0.001778712 19 1 -0.000093443 -0.000057733 0.000393261 20 1 0.000326752 0.000001235 -0.000442993 21 6 -0.002139978 -0.000025363 -0.001781431 22 1 -0.000093945 0.000057517 0.000392553 23 1 0.000325763 -0.000001012 -0.000443174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007396988 RMS 0.002306774 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 = 0.000000332 at pt 68 Maximum DWI gradient std dev = 0.004335066 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91789 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361187 0.722606 0.647035 2 6 0 -2.361217 -0.722322 0.647532 3 6 0 -1.622021 -1.399445 -0.253570 4 6 0 -1.621943 1.399080 -0.254514 5 1 0 -2.897674 1.234779 1.459465 6 1 0 -2.897706 -1.233912 1.460327 7 1 0 -1.481332 -2.489770 -0.181117 8 1 0 -1.481177 2.489443 -0.182784 9 6 0 1.410449 -1.137482 0.259882 10 6 0 0.384034 -0.677445 1.243475 11 6 0 0.383760 0.677440 1.243459 12 6 0 1.410023 1.137872 0.259899 13 8 0 2.017734 0.000312 -0.311352 14 1 0 -0.178535 -1.380664 1.858091 15 1 0 -0.179119 1.380444 1.858038 16 8 0 1.817709 2.223477 -0.112494 17 8 0 1.818493 -2.222927 -0.112590 18 6 0 -1.054563 0.760504 -1.467444 19 1 0 -0.012561 1.140267 -1.654433 20 1 0 -1.673912 1.120119 -2.338312 21 6 0 -1.054643 -0.761719 -1.466948 22 1 0 -0.012701 -1.141714 -1.653780 23 1 0 -1.674089 -1.121837 -2.337540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444928 0.000000 3 C 2.420859 1.347921 0.000000 4 C 1.347921 2.420859 2.798525 0.000000 5 H 1.100083 2.185696 3.391300 2.142945 0.000000 6 H 2.185695 1.100082 2.142946 3.391298 2.468691 7 H 3.432104 2.141198 1.101749 3.892083 4.309269 8 H 2.141199 3.432103 3.892082 1.101750 2.505520 9 C 4.223157 3.814197 3.086768 3.986747 5.062267 10 C 3.138809 2.809549 2.605127 3.252671 3.804322 11 C 2.809359 3.138370 3.252339 2.605290 3.335431 12 C 3.813705 4.222894 3.986843 3.086368 4.472651 13 O 4.540393 4.540581 3.900061 3.899619 5.368514 14 H 3.264103 2.581272 2.557952 3.778029 3.793832 15 H 2.580833 3.263205 3.777385 2.558313 2.751476 16 O 4.504739 5.169023 4.997721 3.539916 5.067881 17 O 5.169421 4.505505 3.540499 4.997566 6.055520 18 C 2.485905 2.894692 2.541826 1.483542 3.491245 19 H 3.314700 3.779480 3.317065 2.148689 4.246077 20 H 3.089120 3.575227 3.270634 2.103029 3.991723 21 C 2.894685 2.485903 1.483543 2.541825 3.993327 22 H 3.779527 3.314733 2.148703 3.317113 4.864472 23 H 3.575158 3.089079 2.103023 3.270586 4.633362 6 7 8 9 10 6 H 0.000000 7 H 2.505521 0.000000 8 H 4.309263 4.979213 0.000000 9 C 4.473318 3.222664 4.659618 0.000000 10 C 3.335642 2.965397 3.942386 1.494194 0.000000 11 C 3.803725 3.941980 2.965724 2.305527 1.354885 12 C 5.061909 4.659851 3.222073 2.275353 2.305525 13 O 5.368772 4.296619 4.295892 1.410560 2.354956 14 H 2.752026 2.661910 4.565060 2.266777 1.090300 15 H 3.792592 4.564260 2.662741 3.379464 2.220301 16 O 6.054952 5.753527 3.310337 3.405961 3.508478 17 O 5.068999 3.311305 5.753189 1.217960 2.507010 18 C 3.993334 3.521513 2.195809 3.558412 3.389151 19 H 4.864414 4.183912 2.478479 3.298136 3.443724 20 H 4.633444 4.209736 2.560955 4.621759 4.505061 21 C 3.491244 2.195811 3.521514 3.033120 3.069737 22 H 4.246107 2.478481 4.183964 2.384843 2.960917 23 H 3.991690 2.560968 4.209694 4.032521 4.154157 11 12 13 14 15 11 C 0.000000 12 C 1.494190 0.000000 13 O 2.354955 1.410561 0.000000 14 H 2.220301 3.379460 3.381889 0.000000 15 H 1.090300 2.266773 3.381890 2.761108 0.000000 16 O 2.507000 1.217959 2.240986 4.567058 2.929337 17 O 3.508484 3.405960 2.240980 2.929353 4.567068 18 C 3.069963 3.033201 3.369488 4.051075 3.494217 19 H 2.961259 2.385040 2.688022 4.326715 3.524610 20 H 4.154403 4.032576 4.357842 5.108803 4.462233 21 C 3.389172 3.558795 3.369806 3.493786 4.051041 22 H 3.443908 3.298912 2.688681 3.523895 4.326874 23 H 4.505074 4.622199 4.358235 4.461725 5.108739 16 17 18 19 20 16 O 0.000000 17 O 4.446404 0.000000 18 C 3.496588 4.357860 0.000000 19 H 2.626939 4.128088 1.124701 0.000000 20 H 4.285217 5.322282 1.127531 1.796715 0.000000 21 C 4.358479 3.496330 1.522223 2.176841 2.164274 22 H 4.129222 2.626320 2.176840 2.281982 2.888615 23 H 5.323026 4.284965 2.164275 2.888672 2.241956 21 22 23 21 C 0.000000 22 H 1.124698 0.000000 23 H 1.127532 1.796701 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): 1.1767607 0.8358400 0.6550439 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 465.5922217661 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000234 0.000000 -0.000229 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.755979255715E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=8.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.01D-08 Max=2.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078650 0.000155620 -0.000024717 2 6 -0.000080934 -0.000156846 -0.000026445 3 6 -0.006689708 -0.000851196 -0.004302706 4 6 -0.006687351 0.000847850 -0.004301341 5 1 0.000132472 -0.000016501 0.000101450 6 1 0.000132106 0.000016406 0.000101154 7 1 -0.001031869 -0.000092155 -0.000677798 8 1 -0.001031744 0.000091687 -0.000677701 9 6 0.002921662 0.000034081 0.002064513 10 6 0.005927528 0.000126968 0.005348013 11 6 0.005929038 -0.000124430 0.005349821 12 6 0.002921870 -0.000031992 0.002064615 13 8 0.000414156 0.000000631 -0.001075224 14 1 0.000286092 0.000006609 0.000211908 15 1 0.000286527 -0.000006490 0.000212454 16 8 0.000360123 0.000090695 -0.000391540 17 8 0.000360989 -0.000089904 -0.000387548 18 6 -0.002180633 0.000021224 -0.001736698 19 1 -0.000116013 -0.000051975 0.000335362 20 1 0.000263122 0.000003525 -0.000391538 21 6 -0.002184601 -0.000022242 -0.001739061 22 1 -0.000116426 0.000051782 0.000334725 23 1 0.000262244 -0.000003348 -0.000391700 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689708 RMS 0.002094472 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004538946 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18320 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361472 0.722919 0.646982 2 6 0 -2.361506 -0.722638 0.647476 3 6 0 -1.636542 -1.401130 -0.262930 4 6 0 -1.636459 1.400757 -0.263872 5 1 0 -2.894474 1.234444 1.462136 6 1 0 -2.894515 -1.233580 1.462991 7 1 0 -1.507774 -2.493470 -0.198499 8 1 0 -1.507616 2.493132 -0.200166 9 6 0 1.416801 -1.137385 0.264376 10 6 0 0.396984 -0.677068 1.255065 11 6 0 0.396714 0.677069 1.255054 12 6 0 1.416376 1.137779 0.264393 13 8 0 2.018570 0.000313 -0.312939 14 1 0 -0.170982 -1.380751 1.864158 15 1 0 -0.171554 1.380534 1.864118 16 8 0 1.818468 2.223642 -0.113094 17 8 0 1.819253 -2.223090 -0.113184 18 6 0 -1.059587 0.760479 -1.471303 19 1 0 -0.014901 1.139223 -1.646231 20 1 0 -1.668267 1.120574 -2.349269 21 6 0 -1.059675 -0.761695 -1.470812 22 1 0 -0.015053 -1.140674 -1.645594 23 1 0 -1.668465 -1.122287 -2.348499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445558 0.000000 3 C 2.421786 1.347131 0.000000 4 C 1.347131 2.421788 2.801887 0.000000 5 H 1.100102 2.185840 3.391828 2.142280 0.000000 6 H 2.185839 1.100102 2.142282 3.391827 2.468024 7 H 3.433482 2.140182 1.101789 3.896901 4.310219 8 H 2.140183 3.433482 3.896901 1.101790 2.504180 9 C 4.228766 3.820260 3.109745 4.005447 5.064316 10 C 3.152588 2.824980 2.638902 3.280155 3.811884 11 C 2.824790 3.152159 3.279834 2.639062 3.344468 12 C 3.819766 4.228510 4.005550 3.109344 4.475194 13 O 4.541847 4.542039 3.914893 3.914446 5.367679 14 H 3.271879 2.590719 2.583173 3.796435 3.797141 15 H 2.590293 3.271000 3.795811 2.583543 2.756307 16 O 4.505749 5.170224 5.009841 3.554770 5.066723 17 O 5.170618 4.506518 3.555357 5.009683 6.054371 18 C 2.486654 2.895489 2.542753 1.483452 3.492352 19 H 3.307344 3.772820 3.316117 2.146803 4.238272 20 H 3.100997 3.585874 3.273043 2.104376 4.005416 21 C 2.895480 2.486651 1.483452 2.542751 3.994151 22 H 3.772872 3.307380 2.146816 3.316170 4.856978 23 H 3.585799 3.100950 2.104369 3.272988 4.645236 6 7 8 9 10 6 H 0.000000 7 H 2.504181 0.000000 8 H 4.310215 4.986602 0.000000 9 C 4.475866 3.256740 4.684941 0.000000 10 C 3.344683 3.006704 3.974339 1.494451 0.000000 11 C 3.811299 3.973941 3.007028 2.305269 1.354138 12 C 5.063966 4.685178 3.256152 2.275164 2.305268 13 O 5.367944 4.320550 4.319821 1.410594 2.355212 14 H 2.756850 2.698094 4.588572 2.267066 1.090298 15 H 3.795920 4.587787 2.698926 3.379640 2.219890 16 O 6.053811 5.772549 3.338119 3.405924 3.508076 17 O 5.067846 3.339086 5.772208 1.217898 2.507018 18 C 3.994159 3.522653 2.195133 3.570289 3.408992 19 H 4.856915 4.185816 2.480397 3.298959 3.447620 20 H 4.645326 4.208668 2.555067 4.631108 4.526368 21 C 3.492350 2.195135 3.522654 3.047122 3.091832 22 H 4.238304 2.480394 4.185876 2.387091 2.966231 23 H 4.005376 2.555086 4.208618 4.043045 4.177317 11 12 13 14 15 11 C 0.000000 12 C 1.494447 0.000000 13 O 2.355211 1.410595 0.000000 14 H 2.219890 3.379637 3.382489 0.000000 15 H 1.090298 2.267062 3.382489 2.761286 0.000000 16 O 2.507010 1.217897 2.241243 4.567175 2.929229 17 O 3.508079 3.405924 2.241239 2.929241 4.567182 18 C 3.092053 3.047193 3.375605 4.061993 3.506866 19 H 2.966558 2.387266 2.685105 4.324056 3.522119 20 H 4.177557 4.043086 4.358256 5.123618 4.478879 21 C 3.409026 3.570681 3.375933 3.506427 4.061978 22 H 3.447825 3.299756 2.685786 3.521407 4.324241 23 H 4.526394 4.631560 4.358666 4.478364 5.123573 16 17 18 19 20 16 O 0.000000 17 O 4.446733 0.000000 18 C 3.502681 4.362785 0.000000 19 H 2.624446 4.125470 1.124907 0.000000 20 H 4.286555 5.323811 1.127380 1.796727 0.000000 21 C 4.363409 3.502436 1.522174 2.176192 2.164488 22 H 4.126618 2.623849 2.176191 2.279897 2.888169 23 H 5.324564 4.286325 2.164489 2.888232 2.242862 21 22 23 21 C 0.000000 22 H 1.124904 0.000000 23 H 1.127381 1.796715 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): 1.1731282 0.8308927 0.6528482 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 465.0677293291 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000248 0.000000 -0.000220 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.769589292400E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.95D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.81D-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 -0.000130331 0.000124344 -0.000078148 2 6 -0.000132059 -0.000125363 -0.000079470 3 6 -0.006065088 -0.000674055 -0.003880917 4 6 -0.006063210 0.000671148 -0.003879820 5 1 0.000111526 -0.000012438 0.000081722 6 1 0.000111256 0.000012362 0.000081501 7 1 -0.000936054 -0.000061477 -0.000610865 8 1 -0.000935955 0.000061062 -0.000610777 9 6 0.002676660 0.000019400 0.001864358 10 6 0.005430057 0.000096823 0.004804829 11 6 0.005431579 -0.000094516 0.004806601 12 6 0.002677073 -0.000017598 0.001864704 13 8 0.000521148 0.000000532 -0.000757143 14 1 0.000301809 0.000008230 0.000235898 15 1 0.000302203 -0.000008104 0.000236384 16 8 0.000491873 0.000046286 -0.000288786 17 8 0.000492902 -0.000045618 -0.000285298 18 6 -0.002212416 0.000019541 -0.001687290 19 1 -0.000133930 -0.000046616 0.000283203 20 1 0.000205892 0.000004666 -0.000346925 21 6 -0.002215791 -0.000020524 -0.001689327 22 1 -0.000134266 0.000046447 0.000282638 23 1 0.000205123 -0.000004531 -0.000347072 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065088 RMS 0.001909149 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 = 0.000000310 at pt 68 Maximum DWI gradient std dev = 0.004733170 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44851 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361922 0.723179 0.646797 2 6 0 -2.361960 -0.722900 0.647288 3 6 0 -1.650969 -1.402589 -0.272202 4 6 0 -1.650882 1.402209 -0.273141 5 1 0 -2.891521 1.234167 1.464522 6 1 0 -2.891568 -1.233305 1.465371 7 1 0 -1.533993 -2.496724 -0.215637 8 1 0 -1.533833 2.496375 -0.217302 9 6 0 1.423177 -1.137311 0.268816 10 6 0 0.410001 -0.676745 1.266513 11 6 0 0.409734 0.676752 1.266506 12 6 0 1.422753 1.137709 0.268835 13 8 0 2.019675 0.000314 -0.314137 14 1 0 -0.162221 -1.380692 1.871319 15 1 0 -0.162781 1.380478 1.871292 16 8 0 1.819520 2.223747 -0.113567 17 8 0 1.820308 -2.223194 -0.113651 18 6 0 -1.065153 0.760452 -1.475408 19 1 0 -0.018004 1.138210 -1.638678 20 1 0 -1.663609 1.121066 -2.359962 21 6 0 -1.065249 -0.761671 -1.474921 22 1 0 -0.018167 -1.139665 -1.638057 23 1 0 -1.663828 -1.122775 -2.359194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446079 0.000000 3 C 2.422581 1.346456 0.000000 4 C 1.346456 2.422583 2.804798 0.000000 5 H 1.100117 2.185960 3.392294 2.141704 0.000000 6 H 2.185959 1.100117 2.141705 3.392294 2.467472 7 H 3.434681 2.139304 1.101824 3.901109 4.311075 8 H 2.139304 3.434682 3.901109 1.101825 2.503001 9 C 4.234532 3.826518 3.132642 4.024018 5.066581 10 C 3.166606 2.840658 2.672469 3.307540 3.819796 11 C 2.840470 3.166187 3.307231 2.672628 3.353835 12 C 3.826023 4.234282 4.024127 3.132240 4.477938 13 O 4.543602 4.543798 3.929825 3.929374 5.367110 14 H 3.280916 2.601883 2.609891 3.815672 3.801585 15 H 2.601471 3.280057 3.815066 2.610270 2.762769 16 O 4.507141 5.171693 5.021929 3.569885 5.065920 17 O 5.172083 4.507913 3.570476 5.021767 6.053537 18 C 2.487318 2.896183 2.543547 1.483366 3.493309 19 H 3.299939 3.766099 3.315040 2.144919 4.230385 20 H 3.112323 3.596033 3.275322 2.105713 4.018362 21 C 2.896175 2.487315 1.483367 2.543545 3.994868 22 H 3.766156 3.299978 2.144931 3.315098 4.849457 23 H 3.595951 3.112269 2.105706 3.275260 4.656523 6 7 8 9 10 6 H 0.000000 7 H 2.503003 0.000000 8 H 4.311072 4.993100 0.000000 9 C 4.478614 3.290525 4.709978 0.000000 10 C 3.354052 3.047656 4.006107 1.494672 0.000000 11 C 3.819222 4.005717 3.047978 2.305054 1.353497 12 C 5.066238 4.710219 3.289940 2.275020 2.305054 13 O 5.367380 4.344360 4.343630 1.410615 2.355401 14 H 2.763305 2.735447 4.612516 2.267319 1.090307 15 H 3.800383 4.611745 2.736281 3.379712 2.219460 16 O 6.052983 5.791315 3.366016 3.405880 3.507737 17 O 5.067047 3.366980 5.790971 1.217841 2.507055 18 C 3.994876 3.523640 2.194520 3.582682 3.429248 19 H 4.849389 4.187603 2.482471 3.300535 3.452157 20 H 4.656620 4.207533 2.549374 4.641011 4.547890 21 C 3.493307 2.194522 3.523641 3.061697 3.114328 22 H 4.230421 2.482462 4.187670 2.390323 2.972229 23 H 4.018315 2.549398 4.207475 4.054164 4.200650 11 12 13 14 15 11 C 0.000000 12 C 1.494670 0.000000 13 O 2.355400 1.410617 0.000000 14 H 2.219460 3.379710 3.382907 0.000000 15 H 1.090307 2.267316 3.382908 2.761169 0.000000 16 O 2.507049 1.217840 2.241416 4.567171 2.929213 17 O 3.507740 3.405880 2.241413 2.929221 4.567175 18 C 3.114544 3.061761 3.382680 4.074354 3.521236 19 H 2.972541 2.390478 2.683534 4.322701 3.521299 20 H 4.200885 4.054193 4.359824 5.139717 4.497031 21 C 3.429294 3.583083 3.383016 3.520791 4.074358 22 H 3.452384 3.301351 2.684235 3.520591 4.322911 23 H 4.547928 4.641476 4.360250 4.496508 5.139691 16 17 18 19 20 16 O 0.000000 17 O 4.446942 0.000000 18 C 3.509584 4.368342 0.000000 19 H 2.623138 4.123607 1.125113 0.000000 20 H 4.288868 5.326131 1.127221 1.796819 0.000000 21 C 4.368971 3.509351 1.522124 2.175566 2.164724 22 H 4.124768 2.622563 2.175565 2.277875 2.887825 23 H 5.326891 4.288658 2.164725 2.887894 2.243841 21 22 23 21 C 0.000000 22 H 1.125110 0.000000 23 H 1.127222 1.796809 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): 1.1695830 0.8258061 0.6505699 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 464.5342235790 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000259 0.000000 -0.000209 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.782011417253E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.89D-08 Max=2.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-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 -0.000183693 0.000101841 -0.000135418 2 6 -0.000184966 -0.000102695 -0.000136412 3 6 -0.005510282 -0.000533734 -0.003503595 4 6 -0.005508782 0.000531202 -0.003502722 5 1 0.000094782 -0.000009888 0.000065745 6 1 0.000094591 0.000009828 0.000065584 7 1 -0.000845769 -0.000037623 -0.000547901 8 1 -0.000845692 0.000037257 -0.000547824 9 6 0.002453322 0.000010012 0.001681457 10 6 0.004993969 0.000074184 0.004336959 11 6 0.004995434 -0.000072080 0.004338622 12 6 0.002453841 -0.000008456 0.001681930 13 8 0.000615942 0.000000455 -0.000499857 14 1 0.000312481 0.000008380 0.000252744 15 1 0.000312832 -0.000008252 0.000253166 16 8 0.000598377 0.000012451 -0.000195972 17 8 0.000599464 -0.000011878 -0.000192985 18 6 -0.002229060 0.000018422 -0.001633918 19 1 -0.000147457 -0.000041861 0.000236863 20 1 0.000155478 0.000005335 -0.000308520 21 6 -0.002231902 -0.000019375 -0.001635661 22 1 -0.000147727 0.000041713 0.000236368 23 1 0.000154815 -0.000005237 -0.000308653 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510282 RMS 0.001747384 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 = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004882957 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.71382 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362566 0.723395 0.646447 2 6 0 -2.362607 -0.723118 0.646936 3 6 0 -1.665279 -1.403847 -0.281360 4 6 0 -1.665189 1.403461 -0.282297 5 1 0 -2.888798 1.233929 1.466643 6 1 0 -2.888850 -1.233068 1.467487 7 1 0 -1.559818 -2.499547 -0.232406 8 1 0 -1.559656 2.499188 -0.234070 9 6 0 1.429565 -1.137254 0.273188 10 6 0 0.423090 -0.676466 1.277830 11 6 0 0.422826 0.676479 1.277828 12 6 0 1.429142 1.137656 0.273208 13 8 0 2.021053 0.000315 -0.314977 14 1 0 -0.152296 -1.380529 1.879519 15 1 0 -0.152845 1.380319 1.879504 16 8 0 1.820859 2.223799 -0.113904 17 8 0 1.821649 -2.223245 -0.113982 18 6 0 -1.071253 0.760428 -1.479744 19 1 0 -0.021851 1.137225 -1.631816 20 1 0 -1.659972 1.121584 -2.370383 21 6 0 -1.071356 -0.761650 -1.479262 22 1 0 -0.022024 -1.138684 -1.631209 23 1 0 -1.660210 -1.123290 -2.369616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446514 0.000000 3 C 2.423261 1.345879 0.000000 4 C 1.345879 2.423263 2.807308 0.000000 5 H 1.100129 2.186053 3.392694 2.141203 0.000000 6 H 2.186053 1.100129 2.141204 3.392694 2.466996 7 H 3.435716 2.138554 1.101852 3.904749 4.311821 8 H 2.138554 3.435718 3.904750 1.101853 2.501984 9 C 4.240471 3.832983 3.155416 4.042436 5.069033 10 C 3.180902 2.856626 2.705816 3.334816 3.828036 11 C 2.856441 3.180493 3.334517 2.705974 3.363519 12 C 3.832488 4.240226 4.042551 3.155015 4.480866 13 O 4.545690 4.545889 3.944851 3.944397 5.366806 14 H 3.291240 2.614752 2.638003 3.835739 3.807138 15 H 2.614354 3.290398 3.835149 2.638390 2.770798 16 O 4.508924 5.173451 5.033986 3.585225 5.065456 17 O 5.173838 4.509698 3.585819 5.033821 6.052994 18 C 2.487881 2.896770 2.544225 1.483284 3.494119 19 H 3.292520 3.759352 3.313855 2.143045 4.222462 20 H 3.123052 3.605667 3.277475 2.107032 4.030558 21 C 2.896761 2.487877 1.483285 2.544222 3.995470 22 H 3.759414 3.292562 2.143056 3.313918 4.841938 23 H 3.605578 3.122993 2.107025 3.277407 4.667204 6 7 8 9 10 6 H 0.000000 7 H 2.501986 0.000000 8 H 4.311819 4.998735 0.000000 9 C 4.481544 3.323835 4.734602 0.000000 10 C 3.363736 3.088100 4.037561 1.494866 0.000000 11 C 3.827471 4.037181 3.088420 2.304875 1.352945 12 C 5.068697 4.734847 3.323253 2.274909 2.304875 13 O 5.367081 4.367925 4.367195 1.410623 2.355537 14 H 2.771325 2.773725 4.636823 2.267546 1.090322 15 H 3.805952 4.636065 2.774560 3.379711 2.219026 16 O 6.052445 5.809735 3.393842 3.405822 3.507453 17 O 5.066586 3.394803 5.809390 1.217788 2.507117 18 C 3.995479 3.524484 2.193975 3.595560 3.449919 19 H 4.841864 4.189248 2.484649 3.302862 3.457382 20 H 4.667308 4.206372 2.543951 4.651456 4.569638 21 C 3.494117 2.193977 3.524486 3.076810 3.137225 22 H 4.222501 2.484634 4.189322 2.394543 2.978973 23 H 4.030505 2.543979 4.206306 4.065872 4.224175 11 12 13 14 15 11 C 0.000000 12 C 1.494863 0.000000 13 O 2.355537 1.410626 0.000000 14 H 2.219027 3.379710 3.383192 0.000000 15 H 1.090323 2.267544 3.383193 2.760848 0.000000 16 O 2.507112 1.217787 2.241515 4.567084 2.929274 17 O 3.507454 3.405823 2.241513 2.929279 4.567087 18 C 3.137439 3.076868 3.390695 4.088133 3.537271 19 H 2.979270 2.394680 2.683298 4.322681 3.522162 20 H 4.224406 4.065889 4.362555 5.157065 4.516627 21 C 3.449977 3.595970 3.391039 3.536820 4.088154 22 H 3.457629 3.303696 2.684017 3.521458 4.322915 23 H 4.569689 4.651934 4.362995 4.516097 5.157057 16 17 18 19 20 16 O 0.000000 17 O 4.447044 0.000000 18 C 3.517284 4.374527 0.000000 19 H 2.623029 4.122507 1.125320 0.000000 20 H 4.292174 5.329250 1.127058 1.796988 0.000000 21 C 4.375159 3.517062 1.522078 2.174961 2.164979 22 H 4.123679 2.622476 2.174960 2.275909 2.887570 23 H 5.330017 4.291984 2.164980 2.887645 2.244874 21 22 23 21 C 0.000000 22 H 1.125318 0.000000 23 H 1.127060 1.796979 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): 1.1661257 0.8205906 0.6482086 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 463.9921344588 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000267 0.000000 -0.000196 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) = -0.793390583570E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.83D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.55D-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 -0.000239271 0.000085018 -0.000192387 2 6 -0.000240181 -0.000085741 -0.000193114 3 6 -0.005014232 -0.000421041 -0.003165117 4 6 -0.005013040 0.000418829 -0.003164427 5 1 0.000080490 -0.000008209 0.000052279 6 1 0.000080361 0.000008162 0.000052164 7 1 -0.000762137 -0.000019512 -0.000489696 8 1 -0.000762076 0.000019189 -0.000489629 9 6 0.002253711 0.000004399 0.001518887 10 6 0.004610919 0.000056934 0.003932905 11 6 0.004612271 -0.000055011 0.003934407 12 6 0.002254273 -0.000003055 0.001519401 13 8 0.000691226 0.000000397 -0.000300018 14 1 0.000319233 0.000007682 0.000263583 15 1 0.000319541 -0.000007552 0.000263942 16 8 0.000679635 -0.000012043 -0.000114616 17 8 0.000680697 0.000012542 -0.000112110 18 6 -0.002228929 0.000017367 -0.001577776 19 1 -0.000156965 -0.000037664 0.000196002 20 1 0.000111759 0.000005799 -0.000275440 21 6 -0.002231303 -0.000018291 -0.001579256 22 1 -0.000157179 0.000037535 0.000195575 23 1 0.000111194 -0.000005735 -0.000275560 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014232 RMS 0.001605625 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 = 0.000000232 at pt 69 Maximum DWI gradient std dev = 0.004970734 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.97913 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363437 0.723576 0.645907 2 6 0 -2.363481 -0.723301 0.646394 3 6 0 -1.679443 -1.404924 -0.290379 4 6 0 -1.679350 1.404532 -0.291314 5 1 0 -2.886317 1.233716 1.468500 6 1 0 -2.886373 -1.232856 1.469341 7 1 0 -1.585111 -2.501962 -0.248711 8 1 0 -1.584947 2.501592 -0.250374 9 6 0 1.435959 -1.137208 0.277486 10 6 0 0.436257 -0.676225 1.289031 11 6 0 0.435997 0.676243 1.289033 12 6 0 1.435538 1.137614 0.277508 13 8 0 2.022692 0.000316 -0.315503 14 1 0 -0.141257 -1.380303 1.888695 15 1 0 -0.141796 1.380096 1.888691 16 8 0 1.822467 2.223806 -0.114101 17 8 0 1.823259 -2.223250 -0.114174 18 6 0 -1.077863 0.760406 -1.484297 19 1 0 -0.026407 1.136265 -1.625670 20 1 0 -1.657363 1.122122 -2.380526 21 6 0 -1.077972 -0.761630 -1.483819 22 1 0 -0.026589 -1.137728 -1.625076 23 1 0 -1.657617 -1.123826 -2.379762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446877 0.000000 3 C 2.423839 1.345385 0.000000 4 C 1.345385 2.423841 2.809457 0.000000 5 H 1.100138 2.186123 3.393025 2.140769 0.000000 6 H 2.186122 1.100138 2.140770 3.393026 2.466573 7 H 3.436601 2.137921 1.101874 3.907862 4.312451 8 H 2.137921 3.436603 3.907864 1.101874 2.501120 9 C 4.246606 3.839681 3.178030 4.060680 5.071673 10 C 3.195518 2.872930 2.738927 3.361968 3.836611 11 C 2.872748 3.195119 3.361679 2.739086 3.373538 12 C 3.839187 4.246366 4.060801 3.177629 4.483986 13 O 4.548137 4.548338 3.959942 3.959485 5.366779 14 H 3.302864 2.629304 2.667393 3.856614 3.813792 15 H 2.628920 3.302040 3.856040 2.667788 2.780357 16 O 4.511108 5.175515 5.046002 3.600741 5.065328 17 O 5.175900 4.511885 3.601337 5.045835 6.052733 18 C 2.488338 2.897248 2.544798 1.483204 3.494787 19 H 3.285132 3.752623 3.312579 2.141190 4.214555 20 H 3.133158 3.614753 3.279507 2.108328 4.042003 21 C 2.897239 2.488335 1.483204 2.544795 3.995961 22 H 3.752690 3.285178 2.141201 3.312647 4.834460 23 H 3.614658 3.133095 2.108321 3.279434 4.677267 6 7 8 9 10 6 H 0.000000 7 H 2.501122 0.000000 8 H 4.312450 5.003553 0.000000 9 C 4.484665 3.356531 4.758715 0.000000 10 C 3.373754 3.127921 4.068606 1.495036 0.000000 11 C 3.836054 4.068233 3.128240 2.304725 1.352468 12 C 5.071341 4.758964 3.355953 2.274822 2.304725 13 O 5.367057 4.391139 4.390408 1.410621 2.355635 14 H 2.780873 2.812710 4.661433 2.267752 1.090341 15 H 3.812621 4.660689 2.813546 3.379662 2.218602 16 O 6.052187 5.827743 3.421434 3.405752 3.507212 17 O 5.066461 3.422392 5.827397 1.217739 2.507199 18 C 3.995970 3.525197 2.193496 3.608894 3.470996 19 H 4.834380 4.190736 2.486886 3.305934 3.463331 20 H 4.677378 4.205216 2.538844 4.662428 4.591617 21 C 3.494785 2.193498 3.525199 3.092427 3.160519 22 H 4.214597 2.486867 4.190816 2.399748 2.986508 23 H 4.041945 2.538877 4.205143 4.078157 4.247905 11 12 13 14 15 11 C 0.000000 12 C 1.495034 0.000000 13 O 2.355635 1.410624 0.000000 14 H 2.218603 3.379661 3.383382 0.000000 15 H 1.090341 2.267750 3.383383 2.760399 0.000000 16 O 2.507196 1.217737 2.241554 4.566947 2.929394 17 O 3.507214 3.405753 2.241551 2.929397 4.566948 18 C 3.160729 3.092478 3.399596 4.103283 3.554896 19 H 2.986793 2.399868 2.684348 4.324010 3.524699 20 H 4.248132 4.078163 4.366414 5.175611 4.537589 21 C 3.471064 3.609312 3.399947 3.554439 4.103321 22 H 3.463598 3.306784 2.685084 3.524000 4.324266 23 H 4.591680 4.662918 4.366868 4.537053 5.175620 16 17 18 19 20 16 O 0.000000 17 O 4.447056 0.000000 18 C 3.525747 4.381318 0.000000 19 H 2.624104 4.122163 1.125529 0.000000 20 H 4.296465 5.333160 1.126892 1.797227 0.000000 21 C 4.381952 3.525536 1.522036 2.174378 2.165248 22 H 4.123344 2.623570 2.174376 2.273993 2.887395 23 H 5.333934 4.296292 2.165249 2.887476 2.245948 21 22 23 21 C 0.000000 22 H 1.125526 0.000000 23 H 1.126893 1.797220 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): 1.1627562 0.8152586 0.6457655 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 463.4420799712 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000274 0.000000 -0.000184 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.803850597420E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.78D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297265 0.000071877 -0.000246716 2 6 -0.000297890 -0.000072498 -0.000247236 3 6 -0.004567611 -0.000329665 -0.002860439 4 6 -0.004566661 0.000327727 -0.002859897 5 1 0.000067511 -0.000007020 0.000040522 6 1 0.000067430 0.000006983 0.000040442 7 1 -0.000685311 -0.000006112 -0.000436404 8 1 -0.000685264 0.000005827 -0.000436347 9 6 0.002076476 0.000001327 0.001375968 10 6 0.004273539 0.000043610 0.003582778 11 6 0.004274745 -0.000041847 0.003584084 12 6 0.002077032 -0.000000159 0.001376467 13 8 0.000743611 0.000000345 -0.000151331 14 1 0.000322843 0.000006598 0.000269318 15 1 0.000323108 -0.000006469 0.000269613 16 8 0.000737359 -0.000028712 -0.000045083 17 8 0.000738340 0.000029158 -0.000043028 18 6 -0.002211139 0.000016160 -0.001518848 19 1 -0.000162890 -0.000033907 0.000160137 20 1 0.000074337 0.000006154 -0.000246785 21 6 -0.002213105 -0.000017058 -0.001520093 22 1 -0.000163058 0.000033797 0.000159771 23 1 0.000073861 -0.000006116 -0.000246892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567611 RMS 0.001480509 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 = 0.000000193 at pt 69 Maximum DWI gradient std dev = 0.004988536 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.24444 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364572 0.723727 0.645155 2 6 0 -2.364617 -0.723454 0.645640 3 6 0 -1.693432 -1.405838 -0.299234 4 6 0 -1.693336 1.405439 -0.300168 5 1 0 -2.884113 1.233523 1.470081 6 1 0 -2.884171 -1.232664 1.470920 7 1 0 -1.609760 -2.503995 -0.264473 8 1 0 -1.609594 2.503615 -0.266136 9 6 0 1.442360 -1.137171 0.281712 10 6 0 0.449512 -0.676016 1.300131 11 6 0 0.449256 0.676039 1.300136 12 6 0 1.441941 1.137580 0.281735 13 8 0 2.024565 0.000316 -0.315769 14 1 0 -0.129155 -1.380044 1.898774 15 1 0 -0.129684 1.379842 1.898781 16 8 0 1.824322 2.223777 -0.114159 17 8 0 1.825116 -2.223220 -0.114228 18 6 0 -1.084945 0.760387 -1.489045 19 1 0 -0.031623 1.135330 -1.620256 20 1 0 -1.655767 1.122675 -2.390388 21 6 0 -1.085060 -0.761614 -1.488571 22 1 0 -0.031812 -1.136797 -1.619674 23 1 0 -1.656038 -1.124378 -2.389625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447182 0.000000 3 C 2.424324 1.344963 0.000000 4 C 1.344963 2.424326 2.811277 0.000000 5 H 1.100144 2.186170 3.393291 2.140394 0.000000 6 H 2.186170 1.100144 2.140395 3.393292 2.466188 7 H 3.437347 2.137391 1.101888 3.910490 4.312968 8 H 2.137391 3.437349 3.910491 1.101889 2.500396 9 C 4.252971 3.846646 3.200450 4.078730 5.074523 10 C 3.210505 2.889625 2.771790 3.388984 3.845553 11 C 2.889447 3.210114 3.388704 2.771949 3.383935 12 C 3.846152 4.252735 4.078856 3.200050 4.487328 13 O 4.550958 4.551161 3.975053 3.974595 5.367045 14 H 3.315796 2.645514 2.697938 3.878263 3.821558 15 H 2.645144 3.314987 3.877705 2.698340 2.791428 16 O 4.513705 5.177902 5.057959 3.616378 5.065548 17 O 5.178286 4.514483 3.616977 5.057791 6.052763 18 C 2.488694 2.897624 2.545277 1.483126 3.495324 19 H 3.277828 3.745962 3.311230 2.139365 4.206724 20 H 3.142624 3.623276 3.281420 2.109594 4.052696 21 C 2.897616 2.488691 1.483126 2.545274 3.996347 22 H 3.746034 3.277877 2.139375 3.311303 4.827072 23 H 3.623176 3.142557 2.109586 3.281341 4.686705 6 7 8 9 10 6 H 0.000000 7 H 2.500398 0.000000 8 H 4.312968 5.007610 0.000000 9 C 4.488007 3.388505 4.782247 0.000000 10 C 3.384150 3.167032 4.099166 1.495188 0.000000 11 C 3.845004 4.098801 3.167350 2.304598 1.352055 12 C 5.074195 4.782498 3.387932 2.274750 2.304599 13 O 5.367325 4.413901 4.413171 1.410610 2.355705 14 H 2.791933 2.852209 4.686293 2.267938 1.090361 15 H 3.820399 4.685561 2.853045 3.379585 2.218199 16 O 6.052219 5.845283 3.448650 3.405668 3.507009 17 O 5.066683 3.449606 5.844936 1.217692 2.507296 18 C 3.996355 3.525790 2.193082 3.622648 3.492465 19 H 4.826986 4.192058 2.489144 3.309738 3.470032 20 H 4.686821 4.204089 2.534082 4.673907 4.613829 21 C 3.495322 2.193084 3.525791 3.108504 3.184195 22 H 4.206770 2.489120 4.192143 2.405921 2.994871 23 H 4.052634 2.534118 4.204009 4.090999 4.271846 11 12 13 14 15 11 C 0.000000 12 C 1.495187 0.000000 13 O 2.355705 1.410613 0.000000 14 H 2.218199 3.379584 3.383505 0.000000 15 H 1.090361 2.267937 3.383506 2.759887 0.000000 16 O 2.507295 1.217691 2.241544 4.566782 2.929555 17 O 3.507010 3.405669 2.241542 2.929556 4.566783 18 C 3.184403 3.108551 3.409302 4.119745 3.574020 19 H 2.995143 2.406026 2.686606 4.326684 3.528884 20 H 4.272069 4.090997 4.371336 5.195292 4.559828 21 C 3.492544 3.623073 3.409659 3.573558 4.119798 22 H 3.470316 3.310603 2.687357 3.528190 4.326960 23 H 4.613903 4.674408 4.371802 4.559288 5.195316 16 17 18 19 20 16 O 0.000000 17 O 4.446997 0.000000 18 C 3.534920 4.388677 0.000000 19 H 2.626323 4.122555 1.125739 0.000000 20 H 4.301705 5.337833 1.126725 1.797528 0.000000 21 C 4.389313 3.534719 1.522001 2.173815 2.165531 22 H 4.123744 2.625808 2.173812 2.272128 2.887290 23 H 5.338613 4.301548 2.165532 2.887375 2.247053 21 22 23 21 C 0.000000 22 H 1.125736 0.000000 23 H 1.126726 1.797522 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): 1.1594740 0.8098240 0.6432434 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 462.8848123145 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000278 0.000000 -0.000171 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) = -0.813495148971E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.73D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357594 0.000061140 -0.000297255 2 6 -0.000358001 -0.000061686 -0.000297618 3 6 -0.004162688 -0.000255330 -0.002585157 4 6 -0.004161936 0.000253628 -0.002584733 5 1 0.000055128 -0.000006106 0.000029972 6 1 0.000055082 0.000006077 0.000029917 7 1 -0.000614968 0.000003456 -0.000387854 8 1 -0.000614930 -0.000003707 -0.000387805 9 6 0.001918782 -0.000000096 0.001250387 10 6 0.003975364 0.000033189 0.003278098 11 6 0.003976403 -0.000031566 0.003279195 12 6 0.001919301 0.000001113 0.001250838 13 8 0.000772498 0.000000304 -0.000046389 14 1 0.000323886 0.000005446 0.000270769 15 1 0.000324108 -0.000005320 0.000271004 16 8 0.000774178 -0.000039121 0.000012883 17 8 0.000775037 0.000039529 0.000014533 18 6 -0.002175772 0.000014771 -0.001456699 19 1 -0.000165679 -0.000030480 0.000128770 20 1 0.000042696 0.000006396 -0.000221741 21 6 -0.002177385 -0.000015640 -0.001457740 22 1 -0.000165810 0.000030384 0.000128460 23 1 0.000042299 -0.000006382 -0.000221834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162688 RMS 0.001369080 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 = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004934758 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.50975 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366009 0.723854 0.644172 2 6 0 -2.366055 -0.723582 0.644656 3 6 0 -1.707217 -1.406602 -0.307905 4 6 0 -1.707119 1.406197 -0.308837 5 1 0 -2.882237 1.233346 1.471366 6 1 0 -2.882296 -1.232489 1.472203 7 1 0 -1.633673 -2.505678 -0.279633 8 1 0 -1.633505 2.505289 -0.281295 9 6 0 1.448771 -1.137138 0.285867 10 6 0 0.462872 -0.675834 1.311147 11 6 0 0.462619 0.675863 1.311156 12 6 0 1.448353 1.137550 0.285892 13 8 0 2.026635 0.000317 -0.315830 14 1 0 -0.116041 -1.379780 1.909684 15 1 0 -0.116562 1.379583 1.909700 16 8 0 1.826398 2.223720 -0.114083 17 8 0 1.827194 -2.223162 -0.114148 18 6 0 -1.092455 0.760370 -1.493966 19 1 0 -0.037441 1.134422 -1.615577 20 1 0 -1.655155 1.123237 -2.399961 21 6 0 -1.092575 -0.761600 -1.493495 22 1 0 -0.037637 -1.135892 -1.615007 23 1 0 -1.655439 -1.124940 -2.399201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447436 0.000000 3 C 2.424726 1.344602 0.000000 4 C 1.344602 2.424728 2.812799 0.000000 5 H 1.100148 2.186198 3.393494 2.140071 0.000000 6 H 2.186198 1.100148 2.140072 3.393495 2.465835 7 H 3.437966 2.136951 1.101897 3.912674 4.313376 8 H 2.136952 3.437968 3.912676 1.101898 2.499798 9 C 4.259603 3.853915 3.222645 4.096568 5.077621 10 C 3.225918 2.906771 2.804396 3.415855 3.854918 11 C 2.906597 3.225534 3.415583 2.804555 3.394778 12 C 3.853423 4.259371 4.096697 3.222247 4.490940 13 O 4.554166 4.554370 3.990130 3.989670 5.367630 14 H 3.330038 2.663354 2.729516 3.900645 3.830456 15 H 2.662997 3.329243 3.900100 2.729924 2.804011 16 O 4.516727 5.180631 5.069836 3.632081 5.066136 17 O 5.181014 4.517506 3.632682 5.069667 6.053102 18 C 2.488957 2.897908 2.545671 1.483049 3.495743 19 H 3.270667 3.739422 3.309828 2.137582 4.199032 20 H 3.151439 3.631227 3.283214 2.110821 4.062638 21 C 2.897900 2.488953 1.483050 2.545668 3.996637 22 H 3.739500 3.270720 2.137592 3.309905 4.819828 23 H 3.631124 3.151369 2.110813 3.283131 4.695512 6 7 8 9 10 6 H 0.000000 7 H 2.499800 0.000000 8 H 4.313376 5.010968 0.000000 9 C 4.491618 3.419671 4.805140 0.000000 10 C 3.394989 3.205372 4.129190 1.495326 0.000000 11 C 3.854374 4.128832 3.205689 2.304492 1.351697 12 C 5.077297 4.805394 3.419103 2.274688 2.304492 13 O 5.367912 4.436121 4.435392 1.410592 2.355757 14 H 2.804506 2.892051 4.711353 2.268104 1.090379 15 H 3.829309 4.710632 2.892886 3.379495 2.217825 16 O 6.052560 5.862312 3.475366 3.405573 3.506836 17 O 5.067272 3.476320 5.861965 1.217647 2.507402 18 C 3.996645 3.526272 2.192726 3.636780 3.514311 19 H 4.819736 4.193213 2.491387 3.314257 3.477507 20 H 4.695633 4.203009 2.529680 4.685864 4.636272 21 C 3.495741 2.192728 3.526273 3.124996 3.208238 22 H 4.199081 2.491359 4.193302 2.413034 3.004088 23 H 4.062574 2.529720 4.202924 4.104371 4.296000 11 12 13 14 15 11 C 0.000000 12 C 1.495324 0.000000 13 O 2.355757 1.410594 0.000000 14 H 2.217826 3.379494 3.383584 0.000000 15 H 1.090379 2.268103 3.383585 2.759363 0.000000 16 O 2.507401 1.217646 2.241499 4.566609 2.929737 17 O 3.506837 3.405574 2.241498 2.929736 4.566609 18 C 3.208443 3.125038 3.419708 4.137445 3.594541 19 H 3.004348 2.413126 2.689972 4.330688 3.534677 20 H 4.296220 4.104360 4.377228 5.216033 4.583247 21 C 3.514399 3.637211 3.420071 3.594077 4.137512 22 H 3.477808 3.315136 2.690735 3.533989 4.330982 23 H 4.636357 4.686375 4.377706 4.582704 5.216071 16 17 18 19 20 16 O 0.000000 17 O 4.446882 0.000000 18 C 3.544738 4.396556 0.000000 19 H 2.629629 4.123654 1.125948 0.000000 20 H 4.307843 5.343227 1.126558 1.797882 0.000000 21 C 4.397194 3.544547 1.521970 2.173272 2.165823 22 H 4.124851 2.629131 2.173270 2.270315 2.887244 23 H 5.344013 4.307702 2.165824 2.887335 2.248177 21 22 23 21 C 0.000000 22 H 1.125945 0.000000 23 H 1.126559 1.797877 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): 1.1562783 0.8043011 0.6406458 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 462.3211622134 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000281 0.000000 -0.000160 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.822410346908E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.68D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419932 0.000051999 -0.000343510 2 6 -0.000420180 -0.000052490 -0.000343758 3 6 -0.003793274 -0.000195070 -0.002335566 4 6 -0.003792678 0.000193568 -0.002335235 5 1 0.000042910 -0.000005355 0.000020321 6 1 0.000042890 0.000005330 0.000020285 7 1 -0.000550602 0.000009934 -0.000343746 8 1 -0.000550571 -0.000010154 -0.000343703 9 6 0.001777521 -0.000000492 0.001139469 10 6 0.003710785 0.000024951 0.003011671 11 6 0.003711649 -0.000023453 0.003012559 12 6 0.001777985 0.000001384 0.001139854 13 8 0.000779113 0.000000267 0.000022227 14 1 0.000322812 0.000004422 0.000268707 15 1 0.000322993 -0.000004298 0.000268888 16 8 0.000793057 -0.000044755 0.000059855 17 8 0.000793768 0.000045134 0.000061145 18 6 -0.002123767 0.000013245 -0.001390952 19 1 -0.000165771 -0.000027291 0.000101446 20 1 0.000016286 0.000006513 -0.000199622 21 6 -0.002125082 -0.000014083 -0.001391816 22 1 -0.000165872 0.000027210 0.000101186 23 1 0.000015959 -0.000006516 -0.000199704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003793274 RMS 0.001268900 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 = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004812912 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.77506 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367792 0.723958 0.642938 2 6 0 -2.367839 -0.723688 0.643422 3 6 0 -1.720771 -1.407231 -0.316370 4 6 0 -1.720671 1.406822 -0.317301 5 1 0 -2.880757 1.233184 1.472326 6 1 0 -2.880817 -1.232327 1.473161 7 1 0 -1.656770 -2.507047 -0.294141 8 1 0 -1.656601 2.506649 -0.295803 9 6 0 1.455193 -1.137107 0.289955 10 6 0 0.476354 -0.675675 1.322102 11 6 0 0.476105 0.675709 1.322114 12 6 0 1.454777 1.137522 0.289981 13 8 0 2.028858 0.000318 -0.315745 14 1 0 -0.101963 -1.379530 1.921349 15 1 0 -0.102477 1.379338 1.921372 16 8 0 1.828668 2.223644 -0.113883 17 8 0 1.829466 -2.223085 -0.113945 18 6 0 -1.100337 0.760356 -1.499030 19 1 0 -0.043797 1.133544 -1.611630 20 1 0 -1.655482 1.123801 -2.409240 21 6 0 -1.100462 -0.761589 -1.498563 22 1 0 -0.043999 -1.135017 -1.611071 23 1 0 -1.655779 -1.125504 -2.408481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447647 0.000000 3 C 2.425052 1.344295 0.000000 4 C 1.344295 2.425054 2.814053 0.000000 5 H 1.100149 2.186211 3.393640 2.139793 0.000000 6 H 2.186211 1.100149 2.139795 3.393641 2.465511 7 H 3.438468 2.136589 1.101901 3.914459 4.313685 8 H 2.136589 3.438471 3.914460 1.101902 2.499310 9 C 4.266542 3.861532 3.244587 4.114176 5.081018 10 C 3.241821 2.924440 2.836746 3.442579 3.864778 11 C 2.924270 3.241443 3.442315 2.836905 3.406151 12 C 3.861042 4.266312 4.114309 3.244192 4.494880 13 O 4.557769 4.557974 4.005111 4.004649 5.368563 14 H 3.345590 2.682800 2.762009 3.923713 3.840519 15 H 2.682456 3.344809 3.923180 2.762420 2.818128 16 O 4.520189 5.183719 5.081611 3.647791 5.067125 17 O 5.184102 4.520969 3.648394 5.081441 6.053780 18 C 2.489135 2.898111 2.545988 1.482975 3.496058 19 H 3.263708 3.733061 3.308395 2.135854 4.191546 20 H 3.159597 3.638600 3.284888 2.112003 4.071832 21 C 2.898104 2.489132 1.482975 2.545986 3.996843 22 H 3.733143 3.263764 2.135864 3.308476 4.812786 23 H 3.638493 3.159524 2.111994 3.284801 4.703684 6 7 8 9 10 6 H 0.000000 7 H 2.499312 0.000000 8 H 4.313685 5.013696 0.000000 9 C 4.495556 3.449959 4.827353 0.000000 10 C 3.406359 3.242897 4.158642 1.495450 0.000000 11 C 3.864238 4.158289 3.243213 2.304402 1.351384 12 C 5.080696 4.827609 3.449395 2.274630 2.304402 13 O 5.368846 4.457712 4.456983 1.410567 2.355796 14 H 2.818611 2.932084 4.736565 2.268249 1.090395 15 H 3.839383 4.735854 2.932916 3.379402 2.217487 16 O 6.053238 5.878793 3.501470 3.405469 3.506687 17 O 5.068261 3.502420 5.878445 1.217605 2.507512 18 C 3.996850 3.526655 2.192425 3.651242 3.536513 19 H 4.812688 4.194206 2.493583 3.319466 3.485773 20 H 4.703809 4.201988 2.525645 4.698262 4.658943 21 C 3.496055 2.192426 3.526656 3.141844 3.232627 22 H 4.191598 2.493551 4.194300 2.421049 3.014177 23 H 4.071765 2.525687 4.201898 4.118233 4.320369 11 12 13 14 15 11 C 0.000000 12 C 1.495450 0.000000 13 O 2.355796 1.410570 0.000000 14 H 2.217488 3.379402 3.383633 0.000000 15 H 1.090395 2.268249 3.383634 2.758868 0.000000 16 O 2.507512 1.217604 2.241429 4.566439 2.929921 17 O 3.506687 3.405470 2.241428 2.929919 4.566440 18 C 3.232829 3.141882 3.430697 4.156303 3.616354 19 H 3.014426 2.421129 2.694331 4.335997 3.542029 20 H 4.320584 4.118215 4.383982 5.237756 4.607746 21 C 3.536609 3.651679 3.431064 3.615888 4.156381 22 H 3.486088 3.320356 2.695105 3.541347 4.336307 23 H 4.659038 4.698782 4.384469 4.607201 5.237806 16 17 18 19 20 16 O 0.000000 17 O 4.446729 0.000000 18 C 3.555125 4.404898 0.000000 19 H 2.633950 4.125426 1.126155 0.000000 20 H 4.314814 5.349289 1.126393 1.798278 0.000000 21 C 4.405537 3.554942 1.521945 2.172753 2.166121 22 H 4.126628 2.633467 2.172750 2.268562 2.887250 23 H 5.350079 4.314686 2.166122 2.887344 2.249306 21 22 23 21 C 0.000000 22 H 1.126152 0.000000 23 H 1.126394 1.798274 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): 1.1531683 0.7987043 0.6379765 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 461.7520010157 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000283 0.000000 -0.000148 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.830667956968E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.64D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=2.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483740 0.000043958 -0.000385293 2 6 -0.000483868 -0.000044412 -0.000385455 3 6 -0.003454612 -0.000146657 -0.002108676 4 6 -0.003454138 0.000145326 -0.002108413 5 1 0.000030634 -0.000004705 0.000011392 6 1 0.000030632 0.000004682 0.000011369 7 1 -0.000491699 0.000013933 -0.000303753 8 1 -0.000491674 -0.000014125 -0.000303716 9 6 0.001649918 -0.000000279 0.001040772 10 6 0.003475032 0.000018372 0.002777462 11 6 0.003475726 -0.000016982 0.002778151 12 6 0.001650314 0.000001063 0.001041082 13 8 0.000765743 0.000000236 0.000061415 14 1 0.000320000 0.000003634 0.000263852 15 1 0.000320142 -0.000003514 0.000263983 16 8 0.000796939 -0.000046911 0.000096566 17 8 0.000797492 0.000047267 0.000097546 18 6 -0.002056704 0.000011664 -0.001321530 19 1 -0.000163582 -0.000024307 0.000077776 20 1 -0.000005430 0.000006489 -0.000179888 21 6 -0.002057768 -0.000012465 -0.001322243 22 1 -0.000163659 0.000024238 0.000077559 23 1 -0.000005697 -0.000006506 -0.000179959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475726 RMS 0.001178072 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 = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004630010 at pt 71 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.04038 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369965 0.724044 0.641439 2 6 0 -2.370013 -0.723776 0.641922 3 6 0 -1.734068 -1.407741 -0.324613 4 6 0 -1.733966 1.407326 -0.325542 5 1 0 -2.879750 1.233034 1.472929 6 1 0 -2.879810 -1.232178 1.473763 7 1 0 -1.678985 -2.508137 -0.307960 8 1 0 -1.678815 2.507731 -0.309622 9 6 0 1.461628 -1.137078 0.293978 10 6 0 0.489982 -0.675535 1.333015 11 6 0 0.489735 0.675575 1.333030 12 6 0 1.461213 1.137496 0.294005 13 8 0 2.031185 0.000318 -0.315572 14 1 0 -0.086966 -1.379307 1.933701 15 1 0 -0.087473 1.379122 1.933730 16 8 0 1.831105 2.223555 -0.113568 17 8 0 1.831905 -2.222995 -0.113627 18 6 0 -1.108534 0.760344 -1.504207 19 1 0 -0.050623 1.132701 -1.608401 20 1 0 -1.656695 1.124361 -2.418215 21 6 0 -1.108662 -0.761580 -1.503742 22 1 0 -0.050829 -1.134176 -1.607850 23 1 0 -1.657003 -1.126065 -2.417457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447820 0.000000 3 C 2.425311 1.344033 0.000000 4 C 1.344033 2.425313 2.815068 0.000000 5 H 1.100148 2.186209 3.393735 2.139556 0.000000 6 H 2.186209 1.100148 2.139557 3.393736 2.465213 7 H 3.438868 2.136291 1.101899 3.915889 4.313904 8 H 2.136292 3.438870 3.915890 1.101900 2.498916 9 C 4.273829 3.869542 3.266249 4.131539 5.084773 10 C 3.258282 2.942705 2.868842 3.469160 3.875218 11 C 2.942539 3.257909 3.468902 2.869001 3.418152 12 C 3.869054 4.273602 4.131675 3.265856 4.499217 13 O 4.561773 4.561979 4.019931 4.019469 5.369880 14 H 3.362457 2.703834 2.795306 3.947419 3.851790 15 H 2.703500 3.361686 3.946896 2.795719 2.833812 16 O 4.524109 5.187188 5.093262 3.663454 5.068556 17 O 5.187570 4.524889 3.664057 5.093091 6.054832 18 C 2.489242 2.898243 2.546238 1.482903 3.496281 19 H 3.257013 3.726933 3.306954 2.134195 4.184331 20 H 3.167095 3.645390 3.286441 2.113130 4.080278 21 C 2.898236 2.489239 1.482904 2.546236 3.996975 22 H 3.727020 3.257072 2.134205 3.307038 4.806005 23 H 3.645280 3.167021 2.113121 3.286351 4.711217 6 7 8 9 10 6 H 0.000000 7 H 2.498918 0.000000 8 H 4.313904 5.015868 0.000000 9 C 4.499891 3.479307 4.848850 0.000000 10 C 3.418357 3.279580 4.187496 1.495565 0.000000 11 C 3.874682 4.187149 3.279895 2.304325 1.351110 12 C 5.084453 4.849107 3.478748 2.274574 2.304325 13 O 5.370162 4.478590 4.477862 1.410538 2.355828 14 H 2.834284 2.972175 4.761885 2.268372 1.090407 15 H 3.850662 4.761183 2.973004 3.379314 2.217189 16 O 6.054291 5.894695 3.526859 3.405358 3.506557 17 O 5.069693 3.527806 5.894348 1.217565 2.507621 18 C 3.996983 3.526951 2.192171 3.665980 3.559050 19 H 4.805902 4.195046 2.495705 3.325333 3.494839 20 H 4.711346 4.201037 2.521976 4.711054 4.681835 21 C 3.496279 2.192173 3.526952 3.158986 3.257340 22 H 4.184385 2.495671 4.195143 2.429915 3.025148 23 H 4.080210 2.522020 4.200942 4.132537 4.344948 11 12 13 14 15 11 C 0.000000 12 C 1.495564 0.000000 13 O 2.355828 1.410541 0.000000 14 H 2.217190 3.379313 3.383661 0.000000 15 H 1.090408 2.268372 3.383663 2.758429 0.000000 16 O 2.507621 1.217564 2.241343 4.566282 2.930093 17 O 3.506557 3.405360 2.241343 2.930090 4.566282 18 C 3.257539 3.159021 3.442140 4.176233 3.639349 19 H 3.025387 2.429983 2.699559 4.342579 3.550884 20 H 4.345159 4.132513 4.391473 5.260378 4.633226 21 C 3.559152 3.666422 3.442511 3.638883 4.176320 22 H 3.495166 3.326232 2.700341 3.550209 4.342903 23 H 4.681938 4.711582 4.391969 4.632681 5.260439 16 17 18 19 20 16 O 0.000000 17 O 4.446551 0.000000 18 C 3.565998 4.413638 0.000000 19 H 2.639202 4.127827 1.126358 0.000000 20 H 4.322543 5.355954 1.126232 1.798704 0.000000 21 C 4.414279 3.565822 1.521924 2.172258 2.166419 22 H 4.129034 2.638734 2.172254 2.266877 2.887297 23 H 5.356749 4.322426 2.166421 2.887395 2.250425 21 22 23 21 C 0.000000 22 H 1.126356 0.000000 23 H 1.126233 1.798701 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): 1.1501429 0.7930476 0.6352400 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 461.1782291901 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000283 0.000000 -0.000138 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.838328731433E-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.63D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548250 0.000036722 -0.000422522 2 6 -0.000548296 -0.000037153 -0.000422626 3 6 -0.003143232 -0.000108295 -0.001902177 4 6 -0.003142855 0.000107113 -0.001901965 5 1 0.000018220 -0.000004125 0.000003098 6 1 0.000018229 0.000004103 0.000003083 7 1 -0.000437820 0.000015966 -0.000267580 8 1 -0.000437797 -0.000016134 -0.000267548 9 6 0.001533735 0.000000281 0.000952286 10 6 0.003264155 0.000013070 0.002570492 11 6 0.003264689 -0.000011777 0.002571001 12 6 0.001534064 0.000000417 0.000952525 13 8 0.000735221 0.000000205 0.000077362 14 1 0.000315781 0.000003133 0.000256854 15 1 0.000315888 -0.000003014 0.000256944 16 8 0.000788554 -0.000046659 0.000123854 17 8 0.000788948 0.000046994 0.000124573 18 6 -0.001976605 0.000010090 -0.001248719 19 1 -0.000159503 -0.000021495 0.000057438 20 1 -0.000022946 0.000006324 -0.000162132 21 6 -0.001977457 -0.000010851 -0.001249306 22 1 -0.000159561 0.000021435 0.000057260 23 1 -0.000023162 -0.000006351 -0.000162192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264689 RMS 0.001095201 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 = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004395522 at pt 71 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30569 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372576 0.724114 0.639660 2 6 0 -2.372623 -0.723848 0.640142 3 6 0 -1.747083 -1.408147 -0.332616 4 6 0 -1.746979 1.407727 -0.333545 5 1 0 -2.879302 1.232896 1.473140 6 1 0 -2.879362 -1.232041 1.473974 7 1 0 -1.700258 -2.508985 -0.321063 8 1 0 -1.700088 2.508570 -0.322724 9 6 0 1.468075 -1.137048 0.297938 10 6 0 0.503780 -0.675412 1.343910 11 6 0 0.503534 0.675457 1.343926 12 6 0 1.467662 1.137469 0.297966 13 8 0 2.033566 0.000319 -0.315366 14 1 0 -0.071089 -1.379122 1.946676 15 1 0 -0.071592 1.378942 1.946709 16 8 0 1.833683 2.223460 -0.113153 17 8 0 1.834483 -2.222899 -0.113211 18 6 0 -1.116983 0.760334 -1.509462 19 1 0 -0.057845 1.131897 -1.605867 20 1 0 -1.658730 1.124907 -2.426876 21 6 0 -1.117115 -0.761574 -1.509000 22 1 0 -0.058055 -1.133375 -1.605324 23 1 0 -1.659047 -1.126612 -2.426121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447962 0.000000 3 C 2.425510 1.343810 0.000000 4 C 1.343810 2.425512 2.815875 0.000000 5 H 1.100145 2.186197 3.393786 2.139353 0.000000 6 H 2.186197 1.100145 2.139354 3.393787 2.464938 7 H 3.439175 2.136049 1.101894 3.917011 4.314045 8 H 2.136049 3.439178 3.917012 1.101894 2.498603 9 C 4.281507 3.877990 3.287603 4.148642 5.088952 10 C 3.275372 2.961643 2.900693 3.495603 3.886333 11 C 2.961481 3.275004 3.495351 2.900852 3.430892 12 C 3.877505 4.281282 4.148780 3.287212 4.504025 13 O 4.566185 4.566390 4.034524 4.034062 5.371618 14 H 3.380641 2.726440 2.829305 3.971718 3.864316 15 H 2.726115 3.379880 3.971204 2.829719 2.851111 16 O 4.528507 5.191059 5.104765 3.679013 5.070481 17 O 5.191440 4.529287 3.679616 5.104593 6.056303 18 C 2.489287 2.898314 2.546429 1.482834 3.496427 19 H 3.250639 3.721094 3.305528 2.132618 4.177452 20 H 3.173934 3.651594 3.287871 2.114193 4.087981 21 C 2.898308 2.489285 1.482834 2.546427 3.997046 22 H 3.721186 3.250701 2.132628 3.305615 4.799543 23 H 3.651482 3.173858 2.114184 3.287778 4.718107 6 7 8 9 10 6 H 0.000000 7 H 2.498605 0.000000 8 H 4.314045 5.017556 0.000000 9 C 4.504696 3.507664 4.869601 0.000000 10 C 3.431093 3.315404 4.215738 1.495671 0.000000 11 C 3.885801 4.215396 3.315717 2.304258 1.350869 12 C 5.088633 4.869860 3.507109 2.274517 2.304258 13 O 5.371900 4.498676 4.497950 1.410506 2.355856 14 H 2.851574 3.012212 4.787271 2.268471 1.090416 15 H 3.863196 4.786577 3.013035 3.379235 2.216933 16 O 6.055762 5.909992 3.551442 3.405243 3.506442 17 O 5.071616 3.552386 5.909644 1.217526 2.507726 18 C 3.997052 3.527173 2.191961 3.680934 3.581895 19 H 4.799435 4.195743 2.497729 3.331818 3.504707 20 H 4.718239 4.200160 2.518669 4.724189 4.704936 21 C 3.496425 2.191962 3.527173 3.176352 3.282349 22 H 4.177509 2.497691 4.195843 2.439568 3.037000 23 H 4.087911 2.518714 4.200061 4.147228 4.369729 11 12 13 14 15 11 C 0.000000 12 C 1.495670 0.000000 13 O 2.355856 1.410508 0.000000 14 H 2.216933 3.379235 3.383676 0.000000 15 H 1.090417 2.268472 3.383678 2.758064 0.000000 16 O 2.507726 1.217525 2.241250 4.566142 2.930241 17 O 3.506443 3.405245 2.241250 2.930238 4.566142 18 C 3.282545 3.176384 3.453903 4.197148 3.663419 19 H 3.037229 2.439627 2.705524 4.350396 3.561181 20 H 4.369936 4.147197 4.399571 5.283817 4.659591 21 C 3.582003 3.681380 3.454278 3.662954 4.197243 22 H 3.505044 3.332725 2.706314 3.560514 4.350731 23 H 4.705047 4.724724 4.400075 4.659047 5.283886 16 17 18 19 20 16 O 0.000000 17 O 4.446359 0.000000 18 C 3.577268 4.422708 0.000000 19 H 2.645294 4.130809 1.126555 0.000000 20 H 4.330944 5.363151 1.126078 1.799149 0.000000 21 C 4.423350 3.577098 1.521907 2.171789 2.166715 22 H 4.132020 2.644838 2.171785 2.265272 2.887377 23 H 5.363951 4.330838 2.166716 2.887478 2.251519 21 22 23 21 C 0.000000 22 H 1.126553 0.000000 23 H 1.126079 1.799147 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): 1.1472014 0.7873449 0.6324410 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 460.6007865597 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000282 0.000000 -0.000128 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.845445423940E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=2.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612513 0.000030124 -0.000455174 2 6 -0.000612507 -0.000030542 -0.000455240 3 6 -0.002856765 -0.000078431 -0.001714340 4 6 -0.002856464 0.000077377 -0.001714165 5 1 0.000005716 -0.000003594 -0.000004587 6 1 0.000005732 0.000003572 -0.000004595 7 1 -0.000388628 0.000016477 -0.000234982 8 1 -0.000388609 -0.000016622 -0.000234952 9 6 0.001427267 0.000001004 0.000872473 10 6 0.003074933 0.000008758 0.002386717 11 6 0.003075324 -0.000007550 0.002387072 12 6 0.001427535 -0.000000382 0.000872646 13 8 0.000690630 0.000000177 0.000075472 14 1 0.000310462 0.000002928 0.000248294 15 1 0.000310539 -0.000002812 0.000248350 16 8 0.000770338 -0.000044860 0.000142621 17 8 0.000770586 0.000045178 0.000143127 18 6 -0.001885740 0.000008582 -0.001173142 19 1 -0.000153896 -0.000018850 0.000040172 20 1 -0.000036704 0.000006030 -0.000146058 21 6 -0.001886420 -0.000009300 -0.001173623 22 1 -0.000153940 0.000018798 0.000040026 23 1 -0.000036877 -0.000006062 -0.000146109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075324 RMS 0.001019313 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 = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004122692 at pt 71 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.57101 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374389 0.693626 0.658066 2 6 0 -2.374300 -0.693285 0.658703 3 6 0 -1.418751 -1.351654 -0.133132 4 6 0 -1.418849 1.351442 -0.134180 5 1 0 -2.989543 1.257936 1.373615 6 1 0 -2.989338 -1.256966 1.374838 7 1 0 -1.274858 -2.440408 -0.034986 8 1 0 -1.274660 2.440194 -0.036577 9 6 0 1.359485 -1.139693 0.231028 10 6 0 0.214236 -0.711761 1.079732 11 6 0 0.214044 0.711613 1.079734 12 6 0 1.359115 1.140009 0.231097 13 8 0 2.011726 0.000299 -0.280644 14 1 0 -0.115722 -1.340926 1.911493 15 1 0 -0.116435 1.340658 1.911370 16 8 0 1.821121 2.218917 -0.105388 17 8 0 1.821934 -2.218368 -0.105554 18 6 0 -1.031354 0.760553 -1.447187 19 1 0 -0.021325 1.144657 -1.757487 20 1 0 -1.761812 1.131149 -2.219328 21 6 0 -1.031301 -0.761745 -1.446663 22 1 0 -0.021201 -1.146073 -1.756496 23 1 0 -1.761620 -1.133035 -2.218589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386911 0.000000 3 C 2.392155 1.404823 0.000000 4 C 1.404789 2.392166 2.703096 0.000000 5 H 1.099487 2.167230 3.398181 2.179282 0.000000 6 H 2.167195 1.099481 2.179377 3.398141 2.514902 7 H 3.392854 2.177709 1.102599 3.795879 4.313009 8 H 2.177713 3.392833 3.795813 1.102587 2.515393 9 C 4.181535 3.784619 2.810006 3.749436 5.095898 10 C 2.975549 2.622618 2.132404 2.897819 3.772303 11 C 2.622615 2.974983 2.897262 2.132910 3.263097 12 C 3.784258 4.181172 3.749344 2.809842 4.497786 13 O 4.538709 4.538794 3.690217 3.689970 5.415802 14 H 3.288169 2.662723 2.424560 3.623777 3.911808 15 H 2.662288 3.286952 3.622783 2.425010 2.924171 16 O 4.528982 5.163944 4.821464 3.354214 5.123810 17 O 5.164490 4.529719 3.354697 4.821518 6.117430 18 C 2.498061 2.889969 2.517585 1.491069 3.469700 19 H 3.402239 3.840898 3.289817 2.151966 4.315895 20 H 2.974235 3.462191 3.261014 2.124616 3.799031 21 C 2.889961 2.498179 1.491132 2.517610 3.983439 22 H 3.840846 3.402247 2.151911 3.289819 4.938412 23 H 3.462271 2.974486 2.124731 3.261116 4.486476 6 7 8 9 10 6 H 0.000000 7 H 2.515469 0.000000 8 H 4.312911 4.880602 0.000000 9 C 4.498258 2.949981 4.452631 0.000000 10 C 3.263009 2.539334 3.660297 1.488295 0.000000 11 C 3.771478 3.659872 2.539760 2.336594 1.423373 12 C 5.095359 4.452864 2.949390 2.279702 2.336660 13 O 5.415901 4.101101 4.100364 1.409541 2.364027 14 H 2.924503 2.518182 4.408512 2.245149 1.093868 15 H 3.910126 4.407574 2.518921 3.339765 2.239059 16 O 6.116646 5.594583 3.104442 3.406837 3.546190 17 O 5.124861 3.105544 5.594270 1.220937 2.501892 18 C 3.983454 3.507101 2.206855 3.484745 3.178761 19 H 4.938457 4.170257 2.492147 3.328525 3.398762 20 H 4.486418 4.214795 2.591392 4.572030 4.264373 21 C 3.469874 2.206822 3.507132 2.945055 2.817185 22 H 4.315946 2.492099 4.170203 2.420038 2.878932 23 H 3.799391 2.591193 4.215005 3.967614 3.867867 11 12 13 14 15 11 C 0.000000 12 C 1.488253 0.000000 13 O 2.363949 1.409510 0.000000 14 H 2.239080 3.339747 3.336223 0.000000 15 H 1.093861 2.245178 3.336249 2.681584 0.000000 16 O 2.501835 1.220948 2.233676 4.526770 2.931344 17 O 3.546126 3.406793 2.233643 2.931365 4.526801 18 C 2.817577 2.945329 3.346512 4.066365 3.528952 19 H 2.879713 2.420765 2.761144 4.432657 3.675319 20 H 3.868310 3.967977 4.390546 5.087676 4.451272 21 C 3.178733 3.485059 3.346688 3.528590 4.066136 22 H 3.398608 3.328960 2.761358 3.674377 4.432397 23 H 4.264376 4.572382 4.390696 4.450817 5.087470 16 17 18 19 20 16 O 0.000000 17 O 4.437285 0.000000 18 C 3.473307 4.337650 0.000000 19 H 2.697791 4.175695 1.124269 0.000000 20 H 4.299929 5.341399 1.125660 1.800770 0.000000 21 C 4.338165 3.472935 1.522298 2.179686 2.171107 22 H 4.176538 2.696771 2.179749 2.290730 2.903391 23 H 5.342025 4.299386 2.171181 2.903295 2.264185 21 22 23 21 C 0.000000 22 H 1.124281 0.000000 23 H 1.125652 1.800766 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): 1.2224734 0.8830574 0.6763980 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 470.7716400524 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= 0.004094 0.000001 0.004016 Rot= 1.000000 0.000001 -0.000506 0.000000 Ang= 0.06 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) = -0.513557574323E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.11D-08 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001892308 -0.002698352 0.001685849 2 6 -0.001888564 0.002708584 0.001643504 3 6 0.010382548 0.002192203 0.004897536 4 6 0.010390407 -0.002212853 0.004925813 5 1 -0.000452527 0.000103132 -0.000558368 6 1 -0.000452302 -0.000112603 -0.000565822 7 1 0.000004886 0.000093137 0.000074434 8 1 0.000004461 -0.000090186 0.000069747 9 6 -0.000313699 0.000028653 0.000167350 10 6 -0.008088003 -0.004805376 -0.007017026 11 6 -0.008086879 0.004825767 -0.007009661 12 6 -0.000325673 -0.000006778 0.000175830 13 8 -0.000548947 -0.000014242 0.001099435 14 1 0.000850603 0.000570493 0.000251420 15 1 0.000848825 -0.000566451 0.000242805 16 8 0.000205107 -0.000254681 0.000058550 17 8 0.000204035 0.000239255 0.000061273 18 6 -0.000219853 0.000016953 -0.000154332 19 1 -0.000053291 -0.000043201 -0.000175123 20 1 -0.000138770 0.000049594 0.000204730 21 6 -0.000225808 -0.000034582 -0.000098354 22 1 -0.000062840 0.000053150 -0.000189392 23 1 -0.000141408 -0.000041615 0.000209801 ------------------------------------------------------------------- Cartesian Forces: Max 0.010390407 RMS 0.002904815 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 = 0.000009674 at pt 41 Maximum DWI gradient std dev = 0.027342416 at pt 33 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 = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 0.26536 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377340 0.689004 0.660673 2 6 0 -2.377257 -0.688662 0.661256 3 6 0 -1.401871 -1.347936 -0.124983 4 6 0 -1.401965 1.347700 -0.126006 5 1 0 -2.999445 1.260890 1.363712 6 1 0 -2.999262 -1.260015 1.364815 7 1 0 -1.274625 -2.439705 -0.033571 8 1 0 -1.274429 2.439479 -0.035199 9 6 0 1.358889 -1.139628 0.231435 10 6 0 0.201171 -0.718936 1.067745 11 6 0 0.200979 0.718816 1.067747 12 6 0 1.358509 1.139959 0.231512 13 8 0 2.011119 0.000292 -0.279356 14 1 0 -0.101183 -1.333900 1.921453 15 1 0 -0.101939 1.333721 1.921274 16 8 0 1.821429 2.218681 -0.105359 17 8 0 1.822235 -2.218140 -0.105517 18 6 0 -1.031693 0.760592 -1.447396 19 1 0 -0.022125 1.143824 -1.761097 20 1 0 -1.764782 1.132432 -2.215544 21 6 0 -1.031654 -0.761790 -1.446840 22 1 0 -0.022066 -1.145200 -1.760262 23 1 0 -1.764686 -1.134244 -2.214739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377666 0.000000 3 C 2.391217 1.415695 0.000000 4 C 1.415663 2.391180 2.695636 0.000000 5 H 1.099241 2.163635 3.402121 2.186032 0.000000 6 H 2.163626 1.099241 2.186066 3.402070 2.520905 7 H 3.389215 2.182827 1.102954 3.790673 4.315299 8 H 2.182845 3.389180 3.790622 1.102948 2.514300 9 C 4.181812 3.787730 2.791454 3.733213 5.102902 10 C 2.965927 2.610448 2.094751 2.875078 3.775083 11 C 2.610427 2.965389 2.874578 2.095226 3.259471 12 C 3.787361 4.181444 3.733149 2.791271 4.504249 13 O 4.540545 4.540622 3.672880 3.672624 5.421672 14 H 3.295845 2.680474 2.424847 3.615950 3.929876 15 H 2.679968 3.294655 3.615007 2.425205 2.951562 16 O 4.533914 5.164233 4.807369 3.339057 5.129947 17 O 5.164781 4.534641 3.339534 4.807400 6.124612 18 C 2.501968 2.890898 2.516287 1.492604 3.467661 19 H 3.408647 3.843494 3.284728 2.149197 4.317704 20 H 2.973967 3.459405 3.264104 2.131700 3.788399 21 C 2.890897 2.502011 1.492626 2.516283 3.982793 22 H 3.843507 3.408680 2.149209 3.284732 4.940978 23 H 3.459418 2.974077 2.131755 3.264110 4.479576 6 7 8 9 10 6 H 0.000000 7 H 2.514264 0.000000 8 H 4.315245 4.879185 0.000000 9 C 4.504722 2.948868 4.451457 0.000000 10 C 3.259415 2.520301 3.656429 1.488861 0.000000 11 C 3.774330 3.656032 2.520715 2.343926 1.437753 12 C 5.102393 4.451703 2.948262 2.279587 2.343972 13 O 5.421770 4.100014 4.099277 1.409159 2.368096 14 H 2.951976 2.534145 4.409465 2.241810 1.094721 15 H 3.928307 4.408556 2.534802 3.332721 2.243611 16 O 6.123871 5.593860 3.104515 3.406701 3.554012 17 O 5.130956 3.105609 5.593540 1.221234 2.500400 18 C 3.982802 3.507110 2.207234 3.484852 3.167790 19 H 4.940963 4.170706 2.495138 3.330396 3.394419 20 H 4.479588 4.214430 2.588962 4.572448 4.251179 21 C 3.467724 2.207207 3.507106 2.945176 2.800862 22 H 4.317752 2.495218 4.170633 2.423618 2.868651 23 H 3.788562 2.588800 4.214527 3.967432 3.848607 11 12 13 14 15 11 C 0.000000 12 C 1.488799 0.000000 13 O 2.368030 1.409158 0.000000 14 H 2.243604 3.332653 3.329481 0.000000 15 H 1.094704 2.241817 3.329537 2.667621 0.000000 16 O 2.500325 1.221236 2.233272 4.519428 2.930825 17 O 3.553973 3.406678 2.233234 2.930874 4.519518 18 C 2.801280 2.945457 3.346801 4.074541 3.541307 19 H 2.869279 2.424181 2.763567 4.439204 3.688128 20 H 3.849064 3.967756 4.391810 5.095595 4.463051 21 C 3.167764 3.485167 3.346977 3.540971 4.074276 22 H 3.394398 3.330931 2.763888 3.687396 4.439047 23 H 4.251163 4.572798 4.391990 4.462643 5.095310 16 17 18 19 20 16 O 0.000000 17 O 4.436820 0.000000 18 C 3.473815 4.338016 0.000000 19 H 2.701014 4.176770 1.124501 0.000000 20 H 4.300434 5.342774 1.125049 1.800974 0.000000 21 C 4.338532 3.473439 1.522382 2.179282 2.171741 22 H 4.177663 2.700153 2.179283 2.289024 2.903781 23 H 5.343389 4.299959 2.171750 2.903774 2.266675 21 22 23 21 C 0.000000 22 H 1.124502 0.000000 23 H 1.125045 1.800942 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): 1.2247809 0.8852157 0.6773383 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 470.9800627062 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= 0.000020 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.541992115899E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.63D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=6.55D-08 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003296967 -0.004536982 0.002944495 2 6 -0.003300468 0.004532419 0.002921882 3 6 0.020290043 0.004684019 0.010323042 4 6 0.020278634 -0.004688906 0.010329430 5 1 -0.000971603 0.000270586 -0.001099305 6 1 -0.000972785 -0.000273344 -0.001103721 7 1 0.000035253 0.000165998 0.000152829 8 1 0.000035974 -0.000166941 0.000153295 9 6 -0.000745271 -0.000074969 0.000300116 10 6 -0.016058969 -0.008510906 -0.014378055 11 6 -0.016051710 0.008518971 -0.014380315 12 6 -0.000742769 0.000078375 0.000303262 13 8 -0.000936676 -0.000002060 0.002183474 14 1 0.001487887 0.000926257 0.000662967 15 1 0.001485935 -0.000921456 0.000663130 16 8 0.000502764 -0.000455840 0.000129635 17 8 0.000495273 0.000453604 0.000137026 18 6 -0.000342592 0.000087558 -0.000165528 19 1 -0.000102182 -0.000090447 -0.000393881 20 1 -0.000315214 0.000144182 0.000437949 21 6 -0.000350821 -0.000088194 -0.000164157 22 1 -0.000104685 0.000090050 -0.000397946 23 1 -0.000319050 -0.000141971 0.000440375 ------------------------------------------------------------------- Cartesian Forces: Max 0.020290043 RMS 0.005716786 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 = 0.000008252 at pt 13 Maximum DWI gradient std dev = 0.015066080 at pt 24 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 0.53064 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380010 0.685194 0.663046 2 6 0 -2.379928 -0.684855 0.663614 3 6 0 -1.385045 -1.344007 -0.116361 4 6 0 -1.385150 1.343769 -0.117381 5 1 0 -3.009566 1.264019 1.353147 6 1 0 -3.009396 -1.263170 1.354221 7 1 0 -1.274107 -2.438589 -0.032036 8 1 0 -1.273904 2.438357 -0.033657 9 6 0 1.358217 -1.139645 0.231624 10 6 0 0.187907 -0.725741 1.055578 11 6 0 0.187721 0.725626 1.055579 12 6 0 1.357840 1.139977 0.231704 13 8 0 2.010562 0.000291 -0.277962 14 1 0 -0.087769 -1.326304 1.929722 15 1 0 -0.088538 1.326158 1.929537 16 8 0 1.821773 2.218421 -0.105269 17 8 0 1.822574 -2.217881 -0.105423 18 6 0 -1.031954 0.760650 -1.447438 19 1 0 -0.023075 1.142971 -1.765032 20 1 0 -1.768064 1.133951 -2.211068 21 6 0 -1.031921 -0.761848 -1.446883 22 1 0 -0.023034 -1.144353 -1.764229 23 1 0 -1.767999 -1.135746 -2.210246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370049 0.000000 3 C 2.390625 1.425705 0.000000 4 C 1.425670 2.390576 2.687777 0.000000 5 H 1.098917 2.161021 3.405925 2.192610 0.000000 6 H 2.161012 1.098916 2.192639 3.405866 2.527190 7 H 3.385880 2.186859 1.103417 3.784951 4.317391 8 H 2.186881 3.385843 3.784901 1.103408 2.512931 9 C 4.182165 3.790406 2.772786 3.716882 5.110083 10 C 2.956182 2.597900 2.056665 2.851879 3.777768 11 C 2.597876 2.955659 2.851389 2.057148 3.255927 12 C 3.790040 4.181802 3.716819 2.772614 4.510794 13 O 4.542214 4.542289 3.655598 3.655349 5.427634 14 H 3.302266 2.696012 2.422745 3.605984 3.947038 15 H 2.695492 3.301092 3.605054 2.423094 2.978002 16 O 4.538289 5.164735 4.793193 3.324081 5.136117 17 O 5.165278 4.539010 3.324544 4.793223 6.131936 18 C 2.505413 2.891896 2.515159 1.494600 3.465200 19 H 3.414713 3.846301 3.279960 2.147167 4.319355 20 H 2.972607 3.456332 3.267228 2.138732 3.776490 21 C 2.891898 2.505443 1.494621 2.515148 3.981882 22 H 3.846328 3.414748 2.147185 3.279973 4.943447 23 H 3.456326 2.972681 2.138780 3.267209 4.471927 6 7 8 9 10 6 H 0.000000 7 H 2.512876 0.000000 8 H 4.317343 4.876947 0.000000 9 C 4.511267 2.947186 4.449779 0.000000 10 C 3.255882 2.500847 3.651691 1.489913 0.000000 11 C 3.777044 3.651316 2.501246 2.351212 1.451368 12 C 5.109591 4.450039 2.946572 2.279622 2.351259 13 O 5.427738 4.098496 4.097752 1.408789 2.372240 14 H 2.978438 2.548151 4.408452 2.238137 1.095811 15 H 3.945507 4.407570 2.548767 3.325086 2.247336 16 O 6.131214 5.592637 3.104306 3.406610 3.561626 17 O 5.137117 3.105404 5.592306 1.221401 2.499308 18 C 3.981887 3.506727 2.207265 3.484722 3.156344 19 H 4.943417 4.170843 2.498051 3.332407 3.390050 20 H 4.471955 4.213694 2.585883 4.572703 4.237364 21 C 3.465244 2.207239 3.506719 2.944975 2.784168 22 H 4.319399 2.498144 4.170776 2.427201 2.858503 23 H 3.776603 2.585716 4.213773 3.966859 3.828743 11 12 13 14 15 11 C 0.000000 12 C 1.489844 0.000000 13 O 2.372170 1.408790 0.000000 14 H 2.247318 3.324995 3.322155 0.000000 15 H 1.095793 2.238149 3.322228 2.652462 0.000000 16 O 2.499225 1.221403 2.232838 4.511387 2.930163 17 O 3.561587 3.406588 2.232800 2.930211 4.511499 18 C 2.784588 2.945254 3.347047 4.080695 3.551591 19 H 2.859101 2.427734 2.766365 4.444403 3.699688 20 H 3.829204 3.967171 4.393187 5.101214 4.472400 21 C 3.156330 3.485047 3.347228 3.551267 4.080436 22 H 3.390067 3.332975 2.766715 3.698996 4.444280 23 H 4.237353 4.573063 4.393384 4.472004 5.100918 16 17 18 19 20 16 O 0.000000 17 O 4.436302 0.000000 18 C 3.474229 4.338316 0.000000 19 H 2.704602 4.178043 1.124665 0.000000 20 H 4.300859 5.344268 1.124430 1.801115 0.000000 21 C 4.338837 3.473858 1.522499 2.178836 2.172543 22 H 4.178961 2.703769 2.178833 2.287324 2.904387 23 H 5.344888 4.300408 2.172546 2.904398 2.269697 21 22 23 21 C 0.000000 22 H 1.124665 0.000000 23 H 1.124426 1.801085 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): 1.2272303 0.8874558 0.6782811 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 471.2080887853 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000009 0.000000 -0.000005 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) = -0.587183247426E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.15D-06 Max=9.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.42D-07 Max=2.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.22D-08 Max=5.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.84D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004093241 -0.005249246 0.003710812 2 6 -0.004094579 0.005243186 0.003692497 3 6 0.028190053 0.006916514 0.015128924 4 6 0.028169997 -0.006915730 0.015132825 5 1 -0.001403176 0.000421556 -0.001589116 6 1 -0.001404540 -0.000424684 -0.001592118 7 1 0.000098977 0.000246236 0.000232481 8 1 0.000100011 -0.000246589 0.000233791 9 6 -0.001227312 -0.000105585 0.000070161 10 6 -0.022625252 -0.011019534 -0.020546200 11 6 -0.022612531 0.011023477 -0.020547230 12 6 -0.001220353 0.000107698 0.000073519 13 8 -0.001231929 -0.000001646 0.003331304 14 1 0.001850784 0.001250575 0.000817043 15 1 0.001849392 -0.001246440 0.000816819 16 8 0.000810542 -0.000667286 0.000286793 17 8 0.000802019 0.000666713 0.000294847 18 6 -0.000332795 0.000097748 0.000110594 19 1 -0.000154508 -0.000127390 -0.000585855 20 1 -0.000485213 0.000228125 0.000703749 21 6 -0.000341127 -0.000097898 0.000107944 22 1 -0.000156518 0.000126360 -0.000589270 23 1 -0.000488699 -0.000226157 0.000705685 ------------------------------------------------------------------- Cartesian Forces: Max 0.028190053 RMS 0.007994367 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 = 0.000009887 at pt 28 Maximum DWI gradient std dev = 0.008852096 at pt 24 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.79592 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382318 0.682186 0.665144 2 6 0 -2.382236 -0.681851 0.665703 3 6 0 -1.368332 -1.339820 -0.107249 4 6 0 -1.368450 1.339584 -0.108267 5 1 0 -3.019790 1.267295 1.341970 6 1 0 -3.019628 -1.266467 1.343028 7 1 0 -1.273114 -2.437032 -0.030266 8 1 0 -1.272904 2.436798 -0.031878 9 6 0 1.357407 -1.139691 0.231544 10 6 0 0.174472 -0.732016 1.043176 11 6 0 0.174295 0.731901 1.043176 12 6 0 1.357035 1.140024 0.231626 13 8 0 2.010037 0.000290 -0.276409 14 1 0 -0.075814 -1.318280 1.936079 15 1 0 -0.076591 1.318160 1.935892 16 8 0 1.822159 2.218120 -0.105113 17 8 0 1.822957 -2.217580 -0.105264 18 6 0 -1.032105 0.760695 -1.447241 19 1 0 -0.024180 1.142121 -1.769264 20 1 0 -1.771697 1.135647 -2.205768 21 6 0 -1.032076 -0.761894 -1.446687 22 1 0 -0.024151 -1.143511 -1.768481 23 1 0 -1.771654 -1.137430 -2.204934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364038 0.000000 3 C 2.390244 1.434705 0.000000 4 C 1.434665 2.390187 2.679404 0.000000 5 H 1.098552 2.159394 3.409486 2.198940 0.000000 6 H 2.159384 1.098550 2.198968 3.409420 2.533762 7 H 3.382817 2.189791 1.104022 3.778624 4.319253 8 H 2.189817 3.382781 3.778575 1.104012 2.511335 9 C 4.182438 3.792498 2.753995 3.700347 5.117273 10 C 2.946192 2.584910 2.018204 2.828065 3.780189 11 C 2.584888 2.945680 2.827580 2.018703 3.252399 12 C 3.792138 4.182080 3.700282 2.753837 4.517262 13 O 4.543599 4.543672 3.638391 3.638153 5.433564 14 H 3.307129 2.708963 2.417904 3.593675 3.962974 15 H 2.708438 3.305968 3.592753 2.418252 3.002957 16 O 4.542027 5.165358 4.778930 3.309353 5.142235 17 O 5.165898 4.542741 3.309802 4.778964 6.139302 18 C 2.508268 2.892806 2.514119 1.497028 3.462258 19 H 3.420336 3.849204 3.275526 2.145918 4.320778 20 H 2.969953 3.452738 3.270233 2.145625 3.763178 21 C 2.892810 2.508292 1.497051 2.514105 3.980606 22 H 3.849241 3.420372 2.145939 3.275547 4.945780 23 H 3.452718 2.970003 2.145673 3.270196 4.463303 6 7 8 9 10 6 H 0.000000 7 H 2.511268 0.000000 8 H 4.319211 4.873829 0.000000 9 C 4.517732 2.944703 4.447381 0.000000 10 C 3.252357 2.480900 3.645821 1.491402 0.000000 11 C 3.779488 3.645464 2.481289 2.358253 1.463917 12 C 5.116795 4.447651 2.944084 2.279715 2.358304 13 O 5.433671 4.096365 4.095616 1.408368 2.376316 14 H 3.003404 2.559619 4.405280 2.234157 1.097099 15 H 3.961471 4.404419 2.560202 3.316953 2.250154 16 O 6.138596 5.590774 3.103643 3.406498 3.568857 17 O 5.143228 3.104745 5.590435 1.221483 2.498663 18 C 3.980607 3.505904 2.206933 3.484186 3.144231 19 H 4.945742 4.170645 2.500802 3.334469 3.385508 20 H 4.463343 4.212532 2.582166 4.572630 4.222721 21 C 3.462292 2.206906 3.505896 2.944286 2.766960 22 H 4.320820 2.500899 4.170585 2.430807 2.848542 23 H 3.763259 2.581992 4.212603 3.965785 3.808147 11 12 13 14 15 11 C 0.000000 12 C 1.491325 0.000000 13 O 2.376239 1.408370 0.000000 14 H 2.250128 3.316847 3.314289 0.000000 15 H 1.097080 2.234175 3.314374 2.636440 0.000000 16 O 2.498574 1.221485 2.232355 4.502765 2.929314 17 O 3.568815 3.406476 2.232317 2.929361 4.502894 18 C 2.767383 2.944566 3.347191 4.084543 3.559405 19 H 2.849121 2.431320 2.769554 4.448124 3.709706 20 H 3.808613 3.966090 4.394653 5.104182 4.478844 21 C 3.144229 3.484519 3.347376 3.559089 4.084289 22 H 3.385553 3.335061 2.769925 3.709041 4.448028 23 H 4.222717 4.572998 4.394861 4.478456 5.103880 16 17 18 19 20 16 O 0.000000 17 O 4.435700 0.000000 18 C 3.474509 4.338479 0.000000 19 H 2.708531 4.179521 1.124765 0.000000 20 H 4.301197 5.345820 1.123810 1.801221 0.000000 21 C 4.339004 3.474140 1.522589 2.178344 2.173455 22 H 4.180456 2.707716 2.178340 2.285632 2.905116 23 H 5.346443 4.300763 2.173456 2.905138 2.273078 21 22 23 21 C 0.000000 22 H 1.124765 0.000000 23 H 1.123806 1.801192 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): 1.2299121 0.8898224 0.6792530 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 471.4647948454 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000041 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.645311370452E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.93D-07 Max=1.53D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004264823 -0.005068614 0.003961664 2 6 -0.004263521 0.005061341 0.003946631 3 6 0.033927903 0.008857786 0.019205100 4 6 0.033901469 -0.008852209 0.019207583 5 1 -0.001715028 0.000542103 -0.002005947 6 1 -0.001716010 -0.000545565 -0.002008297 7 1 0.000215294 0.000349810 0.000327027 8 1 0.000216229 -0.000349856 0.000328640 9 6 -0.001835282 -0.000138064 -0.000463329 10 6 -0.027647535 -0.012268228 -0.025436992 11 6 -0.027630480 0.012268772 -0.025437084 12 6 -0.001824986 0.000139309 -0.000459441 13 8 -0.001384888 -0.000001818 0.004471524 14 1 0.001946641 0.001514626 0.000738192 15 1 0.001945602 -0.001510584 0.000738301 16 8 0.001108884 -0.000894447 0.000528323 17 8 0.001099608 0.000894708 0.000536755 18 6 -0.000172556 0.000086152 0.000673946 19 1 -0.000211170 -0.000145801 -0.000754267 20 1 -0.000649253 0.000303216 0.000993526 21 6 -0.000180508 -0.000085995 0.000670213 22 1 -0.000213079 0.000144612 -0.000757477 23 1 -0.000652512 -0.000301253 0.000995406 ------------------------------------------------------------------- Cartesian Forces: Max 0.033927903 RMS 0.009708929 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 = 0.000008184 at pt 45 Maximum DWI gradient std dev = 0.005794089 at pt 24 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.06120 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384253 0.679862 0.666959 2 6 0 -2.384170 -0.679530 0.667511 3 6 0 -1.351776 -1.335389 -0.097699 4 6 0 -1.351907 1.335156 -0.098716 5 1 0 -3.029949 1.270669 1.330272 6 1 0 -3.029792 -1.269861 1.331318 7 1 0 -1.271517 -2.435038 -0.028189 8 1 0 -1.271303 2.434804 -0.029792 9 6 0 1.356409 -1.139752 0.231178 10 6 0 0.160930 -0.737741 1.030545 11 6 0 0.160762 0.737626 1.030546 12 6 0 1.356042 1.140086 0.231261 13 8 0 2.009554 0.000290 -0.274688 14 1 0 -0.065540 -1.309999 1.940479 15 1 0 -0.066322 1.309900 1.940292 16 8 0 1.822588 2.217778 -0.104884 17 8 0 1.823383 -2.217238 -0.105032 18 6 0 -1.032132 0.760726 -1.446763 19 1 0 -0.025451 1.141336 -1.773757 20 1 0 -1.775688 1.137482 -2.199600 21 6 0 -1.032107 -0.761924 -1.446211 22 1 0 -0.025433 -1.142732 -1.772991 23 1 0 -1.775662 -1.139254 -2.198756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359392 0.000000 3 C 2.389967 1.442752 0.000000 4 C 1.442708 2.389902 2.670545 0.000000 5 H 1.098162 2.158601 3.412756 2.204992 0.000000 6 H 2.158591 1.098161 2.205021 3.412683 2.540531 7 H 3.379943 2.191758 1.104763 3.771711 4.320853 8 H 2.191790 3.379909 3.771663 1.104751 2.509546 9 C 4.182518 3.793959 2.735087 3.683610 5.124283 10 C 2.935941 2.571521 1.979495 2.803713 3.782229 11 C 2.571504 2.935439 2.803230 1.980011 3.248785 12 C 3.793606 4.182165 3.683540 2.734946 4.523472 13 O 4.544673 4.544745 3.621312 3.621085 5.439334 14 H 3.310261 2.719188 2.410232 3.579092 3.977427 15 H 2.718663 3.309112 3.578177 2.410585 3.026012 16 O 4.545156 5.166024 4.764624 3.294918 5.148185 17 O 5.166561 4.545863 3.295352 4.764662 6.146578 18 C 2.510496 2.893528 2.513134 1.499819 3.458791 19 H 3.425492 3.852129 3.271463 2.145417 4.321889 20 H 2.965962 3.448494 3.273038 2.152296 3.748453 21 C 2.893533 2.510515 1.499845 2.513118 3.978903 22 H 3.852173 3.425529 2.145439 3.271492 4.947915 23 H 3.448461 2.965993 2.152345 3.272986 4.453650 6 7 8 9 10 6 H 0.000000 7 H 2.509468 0.000000 8 H 4.320816 4.869843 0.000000 9 C 4.523936 2.941264 4.444146 0.000000 10 C 3.248742 2.460416 3.638770 1.493242 0.000000 11 C 3.781547 3.638426 2.460801 2.364976 1.475367 12 C 5.123818 4.444423 2.940644 2.279838 2.365032 13 O 5.439443 4.093533 4.092781 1.407904 2.380280 14 H 3.026463 2.568219 4.399930 2.229940 1.098521 15 H 3.975949 4.399088 2.568778 3.308478 2.252135 16 O 6.145885 5.588208 3.102402 3.406358 3.575667 17 O 5.149168 3.103506 5.587865 1.221506 2.498438 18 C 3.978903 3.504649 2.206251 3.483164 3.131430 19 H 4.947871 4.170148 2.503322 3.336565 3.380795 20 H 4.453702 4.210952 2.577890 4.572145 4.207230 21 C 3.458817 2.206221 3.504644 2.943025 2.749226 22 H 4.321929 2.503421 4.170096 2.434377 2.838761 23 H 3.748509 2.577708 4.211018 3.964145 3.786818 11 12 13 14 15 11 C 0.000000 12 C 1.493159 0.000000 13 O 2.380196 1.407906 0.000000 14 H 2.252101 3.308358 3.306030 0.000000 15 H 1.098499 2.229964 3.306127 2.619899 0.000000 16 O 2.498343 1.221507 2.231826 4.493745 2.928304 17 O 3.575621 3.406336 2.231786 2.928348 4.493888 18 C 2.749652 2.943306 3.347219 4.086026 3.564620 19 H 2.839326 2.434876 2.773164 4.450415 3.718096 20 H 3.787290 3.964445 4.396197 5.104412 4.482227 21 C 3.131439 3.483505 3.347407 3.564310 4.085779 22 H 3.380863 3.337178 2.773550 3.717452 4.450342 23 H 4.207233 4.572521 4.396414 4.481845 5.104107 16 17 18 19 20 16 O 0.000000 17 O 4.435016 0.000000 18 C 3.474632 4.338488 0.000000 19 H 2.712769 4.181249 1.124809 0.000000 20 H 4.301450 5.347399 1.123203 1.801302 0.000000 21 C 4.339017 3.474265 1.522651 2.177852 2.174455 22 H 4.182200 2.711968 2.177848 2.284068 2.905988 23 H 5.348025 4.301030 2.174456 2.906020 2.276737 21 22 23 21 C 0.000000 22 H 1.124808 0.000000 23 H 1.123199 1.801275 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): 1.2328488 0.8923276 0.6802615 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 471.7525741981 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000071 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.713112340597E-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=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.57D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004016980 -0.004464444 0.003859834 2 6 -0.004013061 0.004456022 0.003847610 3 6 0.038040216 0.010535653 0.022621757 4 6 0.038008980 -0.010526084 0.022623510 5 1 -0.001920898 0.000633470 -0.002353119 6 1 -0.001921433 -0.000637283 -0.002354995 7 1 0.000369035 0.000462562 0.000434417 8 1 0.000369670 -0.000462321 0.000436121 9 6 -0.002555819 -0.000162727 -0.001185175 10 6 -0.031442139 -0.012659364 -0.029347397 11 6 -0.031421942 0.012657524 -0.029346675 12 6 -0.002542875 0.000163143 -0.001180783 13 8 -0.001430399 -0.000002142 0.005571941 14 1 0.001850372 0.001710529 0.000517150 15 1 0.001849734 -0.001706665 0.000517569 16 8 0.001385063 -0.001120287 0.000828621 17 8 0.001375102 0.001121033 0.000837280 18 6 0.000087773 0.000063400 0.001444456 19 1 -0.000270616 -0.000145744 -0.000896683 20 1 -0.000802279 0.000365450 0.001290982 21 6 0.000080351 -0.000062747 0.001440460 22 1 -0.000272466 0.000144467 -0.000899825 23 1 -0.000805389 -0.000363447 0.001292945 ------------------------------------------------------------------- Cartesian Forces: Max 0.038040216 RMS 0.011006493 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 = 0.000005983 at pt 45 Maximum DWI gradient std dev = 0.004167953 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.32649 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385833 0.678079 0.668501 2 6 0 -2.385748 -0.677751 0.669049 3 6 0 -1.335403 -1.330745 -0.087785 4 6 0 -1.335548 1.330517 -0.088802 5 1 0 -3.039900 1.274093 1.318149 6 1 0 -3.039744 -1.273305 1.319188 7 1 0 -1.269279 -2.432650 -0.025772 8 1 0 -1.269062 2.432418 -0.027366 9 6 0 1.355197 -1.139820 0.230525 10 6 0 0.147342 -0.742952 1.017707 11 6 0 0.147182 0.742836 1.017708 12 6 0 1.354836 1.140153 0.230610 13 8 0 2.009114 0.000289 -0.272804 14 1 0 -0.057022 -1.301618 1.943018 15 1 0 -0.057807 1.301536 1.942833 16 8 0 1.823055 2.217399 -0.104577 17 8 0 1.823847 -2.216859 -0.104722 18 6 0 -1.032036 0.760744 -1.445985 19 1 0 -0.026893 1.140663 -1.778450 20 1 0 -1.780008 1.139411 -2.192586 21 6 0 -1.032013 -0.761942 -1.445435 22 1 0 -0.026884 -1.142066 -1.777700 23 1 0 -1.779997 -1.141173 -2.191732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355830 0.000000 3 C 2.389717 1.449974 0.000000 4 C 1.449925 2.389644 2.661262 0.000000 5 H 1.097761 2.158458 3.415720 2.210771 0.000000 6 H 2.158447 1.097759 2.210803 3.415641 2.547399 7 H 3.377180 2.192932 1.105628 3.764278 4.322172 8 H 2.192969 3.377149 3.764232 1.105613 2.507587 9 C 4.182331 3.794797 2.716083 3.666693 5.130963 10 C 2.925448 2.557804 1.940656 2.778955 3.783814 11 C 2.557793 2.924956 2.778473 1.941190 3.244994 12 C 3.794452 4.181982 3.666620 2.715958 4.529280 13 O 4.545439 4.545508 3.604397 3.604182 5.444837 14 H 3.311639 2.726751 2.399848 3.562450 3.990276 15 H 2.726229 3.310501 3.561540 2.400208 3.046943 16 O 4.547736 5.166665 4.750313 3.280790 5.153863 17 O 5.167199 4.548436 3.281211 4.750358 6.153645 18 C 2.512102 2.893990 2.512183 1.502900 3.454777 19 H 3.430182 3.855007 3.267783 2.145584 4.322608 20 H 2.960688 3.443538 3.275596 2.158698 3.732389 21 C 2.893996 2.512116 1.502929 2.512164 3.976738 22 H 3.855058 3.430220 2.145608 3.267820 4.949785 23 H 3.443494 2.960703 2.158748 3.275531 4.442987 6 7 8 9 10 6 H 0.000000 7 H 2.507498 0.000000 8 H 4.322141 4.865068 0.000000 9 C 4.529737 2.936830 4.440059 0.000000 10 C 3.244947 2.439414 3.630613 1.495351 0.000000 11 C 3.783149 3.630279 2.439798 2.371361 1.485788 12 C 5.130508 4.440342 2.936212 2.279973 2.371423 13 O 5.444947 4.089997 4.089245 1.407407 2.384118 14 H 3.047392 2.573895 4.392548 2.225573 1.100033 15 H 3.988821 4.391721 2.574435 3.299818 2.253414 16 O 6.152962 5.584953 3.100546 3.406186 3.582069 17 O 5.154836 3.101649 5.584607 1.221489 2.498583 18 C 3.976736 3.503007 2.205256 3.481625 3.117982 19 H 4.949734 4.169409 2.505575 3.338676 3.375923 20 H 4.443050 4.208984 2.573152 4.571200 4.190936 21 C 3.454796 2.205222 3.503005 2.941158 2.730990 22 H 4.322645 2.505674 4.169366 2.437851 2.829124 23 H 3.732423 2.572961 4.209048 3.961916 3.764799 11 12 13 14 15 11 C 0.000000 12 C 1.495263 0.000000 13 O 2.384028 1.407408 0.000000 14 H 2.253373 3.299686 3.297536 0.000000 15 H 1.100010 2.225603 3.297643 2.603154 0.000000 16 O 2.498482 1.221491 2.231255 4.484509 2.927172 17 O 3.582017 3.406163 2.231215 2.927213 4.484663 18 C 2.731421 2.941442 3.347124 4.085258 3.567305 19 H 2.829676 2.438339 2.777184 4.451400 3.724886 20 H 3.765278 3.962213 4.397796 5.102012 4.482628 21 C 3.118001 3.481974 3.347315 3.566997 4.085019 22 H 3.376013 3.339309 2.777584 3.724259 4.451349 23 H 4.190945 4.571583 4.398021 4.482248 5.101705 16 17 18 19 20 16 O 0.000000 17 O 4.434258 0.000000 18 C 3.474589 4.338337 0.000000 19 H 2.717264 4.183247 1.124803 0.000000 20 H 4.301617 5.348971 1.122615 1.801367 0.000000 21 C 4.338870 3.474224 1.522686 2.177400 2.175517 22 H 4.184211 2.716475 2.177396 2.282730 2.907011 23 H 5.349600 4.301210 2.175517 2.907052 2.280584 21 22 23 21 C 0.000000 22 H 1.124802 0.000000 23 H 1.122611 1.801341 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): 1.2360384 0.8949707 0.6813084 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 472.0712402671 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000099 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.788325692156E-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=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003545815 -0.003762943 0.003563602 2 6 -0.003539458 0.003753381 0.003553815 3 6 0.041049194 0.011969795 0.025471627 4 6 0.041015013 -0.011957152 0.025473687 5 1 -0.002044273 0.000701393 -0.002642406 6 1 -0.002044359 -0.000705547 -0.002643905 7 1 0.000539249 0.000572426 0.000547506 8 1 0.000539478 -0.000571932 0.000549193 9 6 -0.003347016 -0.000173844 -0.001999566 10 6 -0.034335700 -0.012592792 -0.032550938 11 6 -0.034313885 0.012589621 -0.032550136 12 6 -0.003331955 0.000173458 -0.001994799 13 8 -0.001408674 -0.000002509 0.006613811 14 1 0.001639696 0.001847834 0.000229177 15 1 0.001639454 -0.001844206 0.000229841 16 8 0.001629951 -0.001333789 0.001163905 17 8 0.001619310 0.001334800 0.001172679 18 6 0.000397002 0.000036289 0.002338919 19 1 -0.000330845 -0.000130381 -0.001012393 20 1 -0.000940426 0.000413728 0.001582428 21 6 0.000390153 -0.000035009 0.002334936 22 1 -0.000332664 0.000129048 -0.001015495 23 1 -0.000943431 -0.000411669 0.001584513 ------------------------------------------------------------------- Cartesian Forces: Max 0.041049194 RMS 0.012019435 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 = 0.000004254 at pt 45 Maximum DWI gradient std dev = 0.003056458 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.59178 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387090 0.676708 0.669794 2 6 0 -2.387003 -0.676384 0.670338 3 6 0 -1.319222 -1.325929 -0.077586 4 6 0 -1.319380 1.325706 -0.078601 5 1 0 -3.049539 1.277533 1.305683 6 1 0 -3.049383 -1.276764 1.306716 7 1 0 -1.266425 -2.429927 -0.023015 8 1 0 -1.266208 2.429696 -0.024602 9 6 0 1.353764 -1.139886 0.229599 10 6 0 0.133759 -0.747714 1.004684 11 6 0 0.133607 0.747597 1.004686 12 6 0 1.353409 1.140220 0.229687 13 8 0 2.008718 0.000288 -0.270765 14 1 0 -0.050199 -1.293249 1.943888 15 1 0 -0.050985 1.293183 1.943706 16 8 0 1.823554 2.216988 -0.104193 17 8 0 1.824342 -2.216447 -0.104336 18 6 0 -1.031823 0.760750 -1.444908 19 1 0 -0.028503 1.140135 -1.783278 20 1 0 -1.784612 1.141393 -2.184783 21 6 0 -1.031804 -0.761947 -1.444360 22 1 0 -0.028502 -1.141544 -1.782542 23 1 0 -1.784615 -1.143145 -2.183920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353093 0.000000 3 C 2.389451 1.456521 0.000000 4 C 1.456468 2.389371 2.651634 0.000000 5 H 1.097353 2.158798 3.418398 2.216307 0.000000 6 H 2.158786 1.097352 2.216341 3.418313 2.554297 7 H 3.374471 2.193477 1.106606 3.756417 4.323215 8 H 2.193520 3.374442 3.756373 1.106589 2.505476 9 C 4.181839 3.795052 2.697004 3.649634 5.137213 10 C 2.914757 2.543838 1.901787 2.753940 3.784919 11 C 2.543834 2.914273 2.753458 1.902338 3.240965 12 C 3.794716 4.181495 3.649556 2.696896 4.534598 13 O 4.545913 4.545979 3.587667 3.587463 5.450001 14 H 3.311360 2.731867 2.387015 3.544038 4.001532 15 H 2.731352 3.310232 3.543133 2.387385 3.065721 16 O 4.549840 5.167232 4.736033 3.266967 5.159202 17 O 5.167764 4.550532 3.267374 4.736084 6.160420 18 C 2.513121 2.894155 2.511254 1.506207 3.450217 19 H 3.434423 3.857784 3.264477 2.146327 4.322872 20 H 2.954238 3.437864 3.277887 2.164813 3.715095 21 C 2.894163 2.513132 1.506239 2.511233 3.974100 22 H 3.857841 3.434461 2.146353 3.264522 4.951337 23 H 3.437808 2.954239 2.164866 3.277809 4.431371 6 7 8 9 10 6 H 0.000000 7 H 2.505376 0.000000 8 H 4.323190 4.859623 0.000000 9 C 4.535044 2.931452 4.435177 0.000000 10 C 3.240912 2.417958 3.621501 1.497655 0.000000 11 C 3.784268 3.621176 2.418341 2.377422 1.495311 12 C 5.136768 4.435463 2.930837 2.280106 2.377491 13 O 5.450110 4.085815 4.085066 1.406886 2.387834 14 H 3.066164 2.576810 4.383372 2.221131 1.101614 15 H 4.000097 4.382560 2.577337 3.291095 2.254141 16 O 6.159747 5.581073 3.098098 3.405984 3.588102 17 O 5.160162 3.099198 5.580726 1.221450 2.499035 18 C 3.974097 3.501034 2.203994 3.479572 3.103957 19 H 4.951281 4.168491 2.507553 3.340784 3.370910 20 H 4.431444 4.206671 2.568045 4.569779 4.173916 21 C 3.450229 2.203956 3.501035 2.938692 2.712297 22 H 4.322907 2.507652 4.168457 2.441183 2.819585 23 H 3.715108 2.567847 4.206732 3.959104 3.742154 11 12 13 14 15 11 C 0.000000 12 C 1.497562 0.000000 13 O 2.387737 1.406885 0.000000 14 H 2.254093 3.290953 3.288931 0.000000 15 H 1.101588 2.221167 3.289048 2.586432 0.000000 16 O 2.498928 1.221451 2.230648 4.475193 2.925953 17 O 3.588046 3.405960 2.230607 2.925991 4.475358 18 C 2.712732 2.938979 3.346910 4.082455 3.567665 19 H 2.820126 2.441661 2.781585 4.451246 3.730193 20 H 3.742640 3.959399 4.399425 5.097214 4.480282 21 C 3.103986 3.479930 3.347103 3.567359 4.082224 22 H 3.371020 3.341435 2.781998 3.729580 4.451216 23 H 4.173930 4.570169 4.399656 4.479902 5.096907 16 17 18 19 20 16 O 0.000000 17 O 4.433435 0.000000 18 C 3.474382 4.338032 0.000000 19 H 2.721958 4.185514 1.124757 0.000000 20 H 4.301700 5.350505 1.122049 1.801424 0.000000 21 C 4.338568 3.474019 1.522698 2.177015 2.176614 22 H 4.186491 2.721181 2.177011 2.281680 2.908182 23 H 5.351135 4.301304 2.176614 2.908232 2.284538 21 22 23 21 C 0.000000 22 H 1.124756 0.000000 23 H 1.122045 1.801399 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): 1.2394632 0.8977428 0.6823912 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 472.4189243682 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000124 0.000000 -0.000114 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.869385129095E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.03D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.06D-07 Max=9.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002975555 -0.003111623 0.003174025 2 6 -0.002967061 0.003100916 0.003166314 3 6 0.043258459 0.013161407 0.027806192 4 6 0.043223953 -0.013146947 0.027810188 5 1 -0.002105926 0.000751815 -0.002885137 6 1 -0.002105583 -0.000756290 -0.002886313 7 1 0.000709313 0.000672061 0.000659578 8 1 0.000709113 -0.000671378 0.000661207 9 6 -0.004164683 -0.000172520 -0.002842658 10 6 -0.036519878 -0.012311340 -0.035194510 11 6 -0.036498654 0.012308140 -0.035195111 12 6 -0.004147997 0.000171394 -0.002837696 13 8 -0.001352808 -0.000002876 0.007588654 14 1 0.001373928 0.001940606 -0.000077053 15 1 0.001374025 -0.001937232 -0.000076250 16 8 0.001838923 -0.001529963 0.001516327 17 8 0.001827573 0.001531096 0.001525132 18 6 0.000719033 0.000008298 0.003289639 19 1 -0.000390255 -0.000103833 -0.001102707 20 1 -0.001061825 0.000448970 0.001859043 21 6 0.000712689 -0.000006324 0.003285658 22 1 -0.000392062 0.000102456 -0.001105767 23 1 -0.001064722 -0.000446831 0.001861244 ------------------------------------------------------------------- Cartesian Forces: Max 0.043258459 RMS 0.012818413 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 = 0.000003464 at pt 29 Maximum DWI gradient std dev = 0.002299041 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.85708 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388062 0.675644 0.670866 2 6 0 -2.387971 -0.675324 0.671408 3 6 0 -1.303232 -1.320981 -0.067172 4 6 0 -1.303402 1.320764 -0.068185 5 1 0 -3.058819 1.280973 1.292916 6 1 0 -3.058660 -1.280224 1.293944 7 1 0 -1.263014 -2.426929 -0.019935 8 1 0 -1.262799 2.426702 -0.021515 9 6 0 1.352113 -1.139948 0.228418 10 6 0 0.120223 -0.752099 0.991500 11 6 0 0.120079 0.751981 0.991501 12 6 0 1.351764 1.140281 0.228507 13 8 0 2.008361 0.000287 -0.268580 14 1 0 -0.044918 -1.284949 1.943318 15 1 0 -0.045702 1.284898 1.943138 16 8 0 1.824078 2.216548 -0.103733 17 8 0 1.824863 -2.216006 -0.103873 18 6 0 -1.031507 0.760746 -1.443542 19 1 0 -0.030278 1.139767 -1.788190 20 1 0 -1.789460 1.143396 -2.176251 21 6 0 -1.031489 -0.761942 -1.442995 22 1 0 -0.030284 -1.141182 -1.787467 23 1 0 -1.789475 -1.145140 -2.175378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350967 0.000000 3 C 2.389156 1.462543 0.000000 4 C 1.462485 2.389069 2.641745 0.000000 5 H 1.096943 2.159492 3.420831 2.221636 0.000000 6 H 2.159478 1.096941 2.221672 3.420740 2.561197 7 H 3.371780 2.193537 1.107687 3.748221 4.324006 8 H 2.193585 3.371753 3.748180 1.107667 2.503220 9 C 4.181034 3.794778 2.677873 3.632470 5.142989 10 C 2.903920 2.529701 1.862964 2.728809 3.785569 11 C 2.529705 2.903442 2.728328 1.863531 3.236676 12 C 3.794452 4.180694 3.632388 2.677780 4.539383 13 O 4.546119 4.546181 3.571129 3.570937 5.454790 14 H 3.309590 2.734831 2.372071 3.524155 4.011306 15 H 2.734322 3.308473 3.523256 2.372450 3.082479 16 O 4.551539 5.167699 4.721813 3.253432 5.164165 17 O 5.168230 4.552223 3.253828 4.721870 6.166865 18 C 2.513604 2.894012 2.510343 1.509687 3.445117 19 H 3.438242 3.860426 3.261533 2.147562 4.322639 20 H 2.946726 3.431489 3.279907 2.170634 3.696663 21 C 2.894020 2.513611 1.509721 2.510319 3.970991 22 H 3.860489 3.438281 2.147589 3.261585 4.952536 23 H 3.431422 2.946712 2.170688 3.279818 4.418859 6 7 8 9 10 6 H 0.000000 7 H 2.503110 0.000000 8 H 4.323986 4.853632 0.000000 9 C 4.539818 2.925216 4.429586 0.000000 10 C 3.236616 2.396123 3.611610 1.500092 0.000000 11 C 3.784932 3.611291 2.396507 2.383192 1.504080 12 C 5.142552 4.429874 2.924608 2.280230 2.383265 13 O 5.454896 4.081066 4.080321 1.406345 2.391433 14 H 3.082913 2.577255 4.372660 2.216664 1.103249 15 H 4.009890 4.371861 2.577772 3.282382 2.254440 16 O 6.166202 5.576651 3.095114 3.405751 3.593817 17 O 5.165112 3.096210 5.576305 1.221397 2.499733 18 C 3.970987 3.498790 2.202514 3.477029 3.089436 19 H 4.952474 4.167455 2.509273 3.342875 3.365781 20 H 4.418943 4.204054 2.562641 4.567885 4.156253 21 C 3.445123 2.202472 3.498794 2.935655 2.693196 22 H 4.322671 2.509370 4.167430 2.444343 2.810106 23 H 3.696657 2.562436 4.204113 3.955735 3.718944 11 12 13 14 15 11 C 0.000000 12 C 1.499995 0.000000 13 O 2.391330 1.406343 0.000000 14 H 2.254388 3.282230 3.280286 0.000000 15 H 1.103221 2.216706 3.280411 2.569847 0.000000 16 O 2.499621 1.221398 2.230010 4.465875 2.924676 17 O 3.593756 3.405725 2.229968 2.924711 4.466050 18 C 2.693634 2.935945 3.346584 4.077873 3.565971 19 H 2.810634 2.444812 2.786337 4.450125 3.734181 20 H 3.719435 3.956028 4.401062 5.090298 4.475498 21 C 3.089473 3.477394 3.346779 3.565666 4.077650 22 H 3.365908 3.343543 2.786762 3.733582 4.450114 23 H 4.156271 4.568281 4.401299 4.475118 5.089990 16 17 18 19 20 16 O 0.000000 17 O 4.432554 0.000000 18 C 3.474019 4.337582 0.000000 19 H 2.726809 4.188040 1.124677 0.000000 20 H 4.301702 5.351978 1.121506 1.801479 0.000000 21 C 4.338120 3.473658 1.522688 2.176713 2.177728 22 H 4.189029 2.726042 2.176709 2.280949 2.909493 23 H 5.352609 4.301317 2.177728 2.909551 2.288536 21 22 23 21 C 0.000000 22 H 1.124676 0.000000 23 H 1.121502 1.801456 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): 1.2430991 0.9006312 0.6835052 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 472.7930833919 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000144 0.000000 -0.000129 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) = -0.955003167204E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002373908 -0.002553078 0.002744671 2 6 -0.002363663 0.002541196 0.002738720 3 6 0.044756535 0.014082964 0.029609623 4 6 0.044725394 -0.014068428 0.029617900 5 1 -0.002120983 0.000789196 -0.003089229 6 1 -0.002120244 -0.000793963 -0.003090106 7 1 0.000868050 0.000756463 0.000765373 8 1 0.000867451 -0.000755688 0.000766943 9 6 -0.004970116 -0.000162566 -0.003674846 10 6 -0.038033650 -0.011916791 -0.037296090 11 6 -0.038016145 0.011915240 -0.037300374 12 6 -0.004952294 0.000160809 -0.003669976 13 8 -0.001284863 -0.000003200 0.008491737 14 1 0.001092847 0.002000545 -0.000372349 15 1 0.001093192 -0.001997385 -0.000371550 16 8 0.002011202 -0.001705954 0.001872638 17 8 0.001999079 0.001707126 0.001881386 18 6 0.001030038 -0.000019068 0.004244946 19 1 -0.000447828 -0.000069823 -0.001169621 20 1 -0.001165868 0.000472557 0.002114918 21 6 0.001024056 0.000021757 0.004240744 22 1 -0.000449628 0.000068409 -0.001172614 23 1 -0.001168654 -0.000470317 0.002117156 ------------------------------------------------------------------- Cartesian Forces: Max 0.044756535 RMS 0.013415957 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 = 0.000003649 at pt 19 Maximum DWI gradient std dev = 0.001799904 at pt 47 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12238 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388786 0.674805 0.671744 2 6 0 -2.388691 -0.674490 0.672284 3 6 0 -1.287431 -1.315944 -0.056603 4 6 0 -1.287611 1.315731 -0.057613 5 1 0 -3.067740 1.284417 1.279834 6 1 0 -3.067578 -1.283689 1.280860 7 1 0 -1.259107 -2.423717 -0.016550 8 1 0 -1.258895 2.423493 -0.018124 9 6 0 1.350248 -1.140004 0.226995 10 6 0 0.106772 -0.756172 0.978169 11 6 0 0.106633 0.756054 0.978168 12 6 0 1.349905 1.140336 0.227086 13 8 0 2.008035 0.000286 -0.266249 14 1 0 -0.040974 -1.276722 1.941530 15 1 0 -0.041757 1.276684 1.941354 16 8 0 1.824623 2.216080 -0.103197 17 8 0 1.825405 -2.215539 -0.103335 18 6 0 -1.031097 0.760733 -1.441897 19 1 0 -0.032220 1.139564 -1.793157 20 1 0 -1.794531 1.145404 -2.167023 21 6 0 -1.031082 -0.761928 -1.441351 22 1 0 -0.032233 -1.140985 -1.792446 23 1 0 -1.794557 -1.147138 -2.166140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349295 0.000000 3 C 2.388840 1.468166 0.000000 4 C 1.468105 2.388746 2.631676 0.000000 5 H 1.096531 2.160450 3.423075 2.226792 0.000000 6 H 2.160435 1.096529 2.226830 3.422978 2.568106 7 H 3.369089 2.193227 1.108858 3.739782 4.324584 8 H 2.193280 3.369064 3.739744 1.108837 2.500821 9 C 4.179917 3.794028 2.658709 3.615237 5.148292 10 C 2.892991 2.515466 1.824254 2.703688 3.785833 11 C 2.515474 2.892518 2.703209 1.824828 3.232153 12 C 3.793712 4.179581 3.615154 2.658629 4.543636 13 O 4.546079 4.546137 3.554787 3.554604 5.459199 14 H 3.306515 2.735954 2.355363 3.503069 4.019775 15 H 2.735454 3.305407 3.502179 2.355747 3.097457 16 O 4.552897 5.168053 4.707680 3.240171 5.168751 17 O 5.168581 4.553571 3.240556 4.707741 6.172982 18 C 2.513599 2.893559 2.509449 1.513296 3.439474 19 H 3.441676 3.862919 3.258940 2.149222 4.321879 20 H 2.938230 3.424427 3.281654 2.176141 3.677120 21 C 2.893567 2.513603 1.513333 2.509424 3.967412 22 H 3.862986 3.441715 2.149252 3.258999 4.953361 23 H 3.424350 2.938204 2.176194 3.281556 4.405473 6 7 8 9 10 6 H 0.000000 7 H 2.500701 0.000000 8 H 4.324568 4.847210 0.000000 9 C 4.544058 2.918213 4.423372 0.000000 10 C 3.232088 2.373984 3.601098 1.502605 0.000000 11 C 3.785206 3.600785 2.374366 2.388697 1.512225 12 C 5.147863 4.423661 2.917611 2.280341 2.388776 13 O 5.459302 4.075826 4.075086 1.405787 2.394912 14 H 3.097881 2.575563 4.360638 2.212198 1.104929 15 H 4.018377 4.359850 2.576072 3.273696 2.254393 16 O 6.172327 5.571770 3.091656 3.405490 3.599256 17 O 5.169682 3.092747 5.571425 1.221338 2.500620 18 C 3.967407 3.496330 2.200862 3.474019 3.074486 19 H 4.953295 4.166359 2.510766 3.344946 3.360562 20 H 4.405569 4.201171 2.556987 4.565528 4.138015 21 C 3.439474 2.200817 3.496338 2.932073 2.673728 22 H 4.321908 2.510862 4.166344 2.447325 2.800663 23 H 3.677097 2.556775 4.201227 3.951828 3.695211 11 12 13 14 15 11 C 0.000000 12 C 1.502505 0.000000 13 O 2.394804 1.405784 0.000000 14 H 2.254337 3.273536 3.271617 0.000000 15 H 1.104900 2.212245 3.271750 2.553406 0.000000 16 O 2.500503 1.221339 2.229343 4.456572 2.923359 17 O 3.599192 3.405463 2.229299 2.923392 4.456755 18 C 2.674166 2.932367 3.346154 4.071750 3.562497 19 H 2.801178 2.447785 2.791422 4.448191 3.737039 20 H 3.695705 3.952120 4.402697 5.081522 4.468580 21 C 3.074530 3.474391 3.346351 3.562192 4.071535 22 H 3.360705 3.345630 2.791858 3.736453 4.448199 23 H 4.138035 4.565930 4.402939 4.468199 5.081213 16 17 18 19 20 16 O 0.000000 17 O 4.431619 0.000000 18 C 3.473513 4.336997 0.000000 19 H 2.731797 4.190821 1.124567 0.000000 20 H 4.301627 5.353380 1.120986 1.801541 0.000000 21 C 4.337538 3.473152 1.522661 2.176502 2.178846 22 H 4.191821 2.731040 2.176498 2.280549 2.910940 23 H 5.354011 4.301252 2.178846 2.911005 2.292542 21 22 23 21 C 0.000000 22 H 1.124567 0.000000 23 H 1.120982 1.801519 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): 1.2469237 0.9036236 0.6846447 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 473.1912860178 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000162 0.000000 -0.000140 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104382903658 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001776681 -0.002084758 0.002299569 2 6 -0.001765222 0.002071652 0.002295063 3 6 0.045464760 0.014673583 0.030795172 4 6 0.045441685 -0.014661236 0.030810710 5 1 -0.002099277 0.000815895 -0.003258445 6 1 -0.002098207 -0.000820912 -0.003259028 7 1 0.001008027 0.000820677 0.000860760 8 1 0.001007118 -0.000819950 0.000862305 9 6 -0.005728559 -0.000148540 -0.004471284 10 6 -0.038784512 -0.011415176 -0.038765886 11 6 -0.038774657 0.011417373 -0.038776820 12 6 -0.005710171 0.000146342 -0.004466863 13 8 -0.001215457 -0.000003453 0.009316426 14 1 0.000821500 0.002034526 -0.000638626 15 1 0.000821974 -0.002031501 -0.000638018 16 8 0.002148426 -0.001858588 0.002222166 17 8 0.002135425 0.001859761 0.002230777 18 6 0.001312281 -0.000044982 0.005163833 19 1 -0.000502870 -0.000031177 -0.001214629 20 1 -0.001252345 0.000485236 0.002344596 21 6 0.001306421 0.000048356 0.005158994 22 1 -0.000504666 0.000029729 -0.001217511 23 1 -0.001254994 -0.000482858 0.002346738 ------------------------------------------------------------------- Cartesian Forces: Max 0.045464760 RMS 0.013779496 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 = 0.000004394 at pt 28 Maximum DWI gradient std dev = 0.001494180 at pt 47 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38770 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389293 0.674135 0.672450 2 6 0 -2.389194 -0.673824 0.672989 3 6 0 -1.271820 -1.310857 -0.045931 4 6 0 -1.272006 1.310648 -0.046934 5 1 0 -3.076351 1.287889 1.266362 6 1 0 -3.076184 -1.287181 1.267386 7 1 0 -1.254747 -2.420340 -0.012864 8 1 0 -1.254539 2.420118 -0.014431 9 6 0 1.348168 -1.140055 0.225332 10 6 0 0.093446 -0.759979 0.964696 11 6 0 0.093309 0.759863 0.964690 12 6 0 1.347832 1.140386 0.225425 13 8 0 2.007733 0.000285 -0.263758 14 1 0 -0.038155 -1.268526 1.938722 15 1 0 -0.038936 1.268500 1.938547 16 8 0 1.825189 2.215586 -0.102582 17 8 0 1.825968 -2.215043 -0.102718 18 6 0 -1.030605 0.760711 -1.439976 19 1 0 -0.034344 1.139529 -1.798178 20 1 0 -1.799833 1.147407 -2.157088 21 6 0 -1.030592 -0.761905 -1.439432 22 1 0 -0.034364 -1.140956 -1.797479 23 1 0 -1.799870 -1.149131 -2.156198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347960 0.000000 3 C 2.388517 1.473493 0.000000 4 C 1.473429 2.388416 2.621506 0.000000 5 H 1.096117 2.161619 3.425190 2.231799 0.000000 6 H 2.161604 1.096116 2.231836 3.425086 2.575071 7 H 3.366397 2.192642 1.110106 3.731184 4.324999 8 H 2.192699 3.366373 3.731148 1.110083 2.498274 9 C 4.178495 3.792841 2.639525 3.597969 5.153157 10 C 2.882029 2.501204 1.785717 2.678685 3.785814 11 C 2.501213 2.881557 2.678211 1.786290 3.227470 12 C 3.792535 4.178162 3.597889 2.639454 4.547384 13 O 4.545811 4.545865 3.538645 3.538467 5.463250 14 H 3.302306 2.735532 2.337214 3.480999 4.027153 15 H 2.735041 3.301208 3.480120 2.337599 3.110964 16 O 4.553966 5.168291 4.693663 3.227170 5.172981 17 O 5.168817 4.554631 3.227548 4.693725 6.178806 18 C 2.513141 2.892798 2.508574 1.516995 3.433258 19 H 3.444762 3.865261 3.256702 2.151266 4.320559 20 H 2.928778 3.416660 3.283115 2.181284 3.656398 21 C 2.892807 2.513142 1.517032 2.508547 3.963346 22 H 3.865333 3.444800 2.151298 3.256767 4.953796 23 H 3.416573 2.928740 2.181334 3.283009 4.391171 6 7 8 9 10 6 H 0.000000 7 H 2.498143 0.000000 8 H 4.324987 4.840458 0.000000 9 C 4.547792 2.910504 4.416605 0.000000 10 C 3.227402 2.351605 3.590094 1.505139 0.000000 11 C 3.785196 3.589785 2.351982 2.393953 1.519843 12 C 5.152736 4.416896 2.909910 2.280441 2.394033 13 O 5.463349 4.070154 4.069419 1.405209 2.398248 14 H 3.111376 2.572053 4.347470 2.207736 1.106645 15 H 4.025772 4.346693 2.572555 3.265011 2.254027 16 O 6.178159 5.566495 3.087771 3.405202 3.604442 17 O 5.173897 3.088855 5.566151 1.221274 2.501642 18 C 3.963341 3.493705 2.199081 3.470551 3.059157 19 H 4.953726 4.165261 2.512079 3.347004 3.355285 20 H 4.391277 4.198051 2.551102 4.562710 4.119244 21 C 3.433253 2.199034 3.493716 2.927958 2.653922 22 H 4.320584 2.512172 4.165254 2.450136 2.791253 23 H 3.656359 2.550885 4.198105 3.947393 3.670976 11 12 13 14 15 11 C 0.000000 12 C 1.505037 0.000000 13 O 2.398137 1.405204 0.000000 14 H 2.253971 3.264844 3.262891 0.000000 15 H 1.106615 2.207788 3.263031 2.537026 0.000000 16 O 2.501521 1.221275 2.228644 4.447247 2.922010 17 O 3.604377 3.405172 2.228599 2.922041 4.447438 18 C 2.654355 2.928254 3.345629 4.064279 3.557481 19 H 2.791753 2.450587 2.796855 4.445578 3.738953 20 H 3.671468 3.947684 4.404332 5.071085 4.459781 21 C 3.059205 3.470930 3.345827 3.557179 4.064070 22 H 3.355442 3.347705 2.797301 3.738380 4.445603 23 H 4.119263 4.563117 4.404580 4.459402 5.070775 16 17 18 19 20 16 O 0.000000 17 O 4.430629 0.000000 18 C 3.472872 4.336287 0.000000 19 H 2.736934 4.193864 1.124432 0.000000 20 H 4.301486 5.354712 1.120489 1.801619 0.000000 21 C 4.336831 3.472513 1.522616 2.176387 2.179962 22 H 4.194876 2.736186 2.176383 2.280485 2.912525 23 H 5.355344 4.301122 2.179963 2.912597 2.296538 21 22 23 21 C 0.000000 22 H 1.124431 0.000000 23 H 1.120484 1.801598 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): 1.2509216 0.9067100 0.6858040 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 473.6117200029 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000177 0.000000 -0.000149 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113419636052 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205417 -0.001689861 0.001846002 2 6 -0.001193453 0.001675446 0.001842632 3 6 0.045184685 0.014840436 0.031214440 4 6 0.045175002 -0.014832938 0.031240465 5 1 -0.002046517 0.000832031 -0.003392225 6 1 -0.002045198 -0.000837237 -0.003392504 7 1 0.001123349 0.000858569 0.000942013 8 1 0.001122257 -0.000858060 0.000943588 9 6 -0.006404691 -0.000135199 -0.005214157 10 6 -0.038579181 -0.010753847 -0.039429940 11 6 -0.038581293 0.010762150 -0.039450749 12 6 -0.006386351 0.000132818 -0.005210682 13 8 -0.001144102 -0.000003582 0.010049974 14 1 0.000575571 0.002044227 -0.000862780 15 1 0.000576038 -0.002041208 -0.000862579 16 8 0.002253414 -0.001982692 0.002554885 17 8 0.002239406 0.001983880 0.002563255 18 6 0.001548732 -0.000068349 0.006009500 19 1 -0.000554778 0.000010126 -0.001237997 20 1 -0.001320544 0.000486464 0.002541144 21 6 0.001542648 0.000072327 0.006003439 22 1 -0.000556559 -0.000011606 -0.001240713 23 1 -0.001323016 -0.000483894 0.002542990 ------------------------------------------------------------------- Cartesian Forces: Max 0.045184685 RMS 0.013843789 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= -0.0026576957 Current lowest Hessian eigenvalue = 0.0002947113 Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005542 at pt 28 Maximum DWI gradient std dev = 0.001350286 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65301 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389612 0.673591 0.673002 2 6 0 -2.389509 -0.673285 0.673539 3 6 0 -1.256408 -1.305766 -0.035198 4 6 0 -1.256594 1.305558 -0.036189 5 1 0 -3.084745 1.291427 1.252338 6 1 0 -3.084572 -1.290741 1.253362 7 1 0 -1.249948 -2.416847 -0.008858 8 1 0 -1.249745 2.416627 -0.010418 9 6 0 1.345862 -1.140102 0.223415 10 6 0 0.080299 -0.763548 0.951078 11 6 0 0.080158 0.763436 0.951062 12 6 0 1.345532 1.140433 0.223508 13 8 0 2.007449 0.000285 -0.261076 14 1 0 -0.036255 -1.260277 1.935049 15 1 0 -0.037035 1.260264 1.934873 16 8 0 1.825783 2.215060 -0.101881 17 8 0 1.826558 -2.214518 -0.102015 18 6 0 -1.030038 0.760682 -1.437769 19 1 0 -0.036682 1.139668 -1.803283 20 1 0 -1.805414 1.149402 -2.146375 21 6 0 -1.030027 -0.761874 -1.437227 22 1 0 -0.036710 -1.141101 -1.802594 23 1 0 -1.805461 -1.151115 -2.145479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.388211 1.478600 0.000000 4 C 1.478534 2.388102 2.611324 0.000000 5 H 1.095701 2.162974 3.427240 2.236658 0.000000 6 H 2.162958 1.095700 2.236694 3.427129 2.582167 7 H 3.363714 2.191865 1.111412 3.722511 4.325319 8 H 2.191924 3.363691 3.722481 1.111389 2.495567 9 C 4.176766 3.791243 2.620330 3.580701 5.157644 10 C 2.871089 2.486991 1.747434 2.653899 3.785655 11 C 2.486997 2.870617 2.653434 1.747990 3.222756 12 C 3.790947 4.176437 3.580629 2.620261 4.550675 13 O 4.545326 4.545376 3.522719 3.522540 5.466984 14 H 3.297104 2.733819 2.317911 3.458109 4.033680 15 H 2.733335 3.296014 3.457247 2.318289 3.123357 16 O 4.554791 5.168414 4.679804 3.214430 5.176900 17 O 5.168937 4.555447 3.214805 4.679860 6.184401 18 C 2.512246 2.891720 2.507719 1.520738 3.426395 19 H 3.447534 3.867459 3.254842 2.153677 4.318627 20 H 2.918317 3.408119 3.284254 2.185972 3.634297 21 C 2.891729 2.512245 1.520774 2.507692 3.958746 22 H 3.867535 3.447571 2.153710 3.254911 4.953819 23 H 3.408022 2.918269 2.186015 3.284143 4.375813 6 7 8 9 10 6 H 0.000000 7 H 2.495428 0.000000 8 H 4.325310 4.833474 0.000000 9 C 4.551069 2.902113 4.409328 0.000000 10 C 3.222688 2.329041 3.578687 1.507626 0.000000 11 C 3.785043 3.578384 2.329405 2.398944 1.526984 12 C 5.157230 4.409620 2.901526 2.280535 2.399023 13 O 5.467079 4.064084 4.063355 1.404603 2.401388 14 H 3.123758 2.566998 4.333246 2.203266 1.108388 15 H 4.032315 4.332481 2.567489 3.256263 2.253316 16 O 6.183762 5.560876 3.083483 3.404887 3.609369 17 O 5.177800 3.084559 5.560533 1.221205 2.502746 18 C 3.958741 3.490966 2.197215 3.466614 3.043471 19 H 4.953745 4.164226 2.513266 3.349072 3.349988 20 H 4.375929 4.194718 2.544983 4.559416 4.099940 21 C 3.426387 2.197167 3.490978 2.923292 2.633786 22 H 4.318648 2.513357 4.164226 2.452798 2.781897 23 H 3.634245 2.544764 4.194768 3.942412 3.646225 11 12 13 14 15 11 C 0.000000 12 C 1.507525 0.000000 13 O 2.401276 1.404597 0.000000 14 H 2.253264 3.256089 3.254029 0.000000 15 H 1.108358 2.203321 3.254175 2.520541 0.000000 16 O 2.502620 1.221206 2.227909 4.437819 2.920633 17 O 3.609306 3.404856 2.227863 2.920663 4.438017 18 C 2.634209 2.923591 3.345018 4.055586 3.551106 19 H 2.782376 2.453242 2.802690 4.442393 3.740101 20 H 3.646707 3.942700 4.405990 5.059101 4.449275 21 C 3.043519 3.467001 3.345218 3.550808 4.055384 22 H 3.350156 3.349788 2.803146 3.739543 4.442434 23 H 4.099955 4.559829 4.406243 4.448900 5.058789 16 17 18 19 20 16 O 0.000000 17 O 4.429578 0.000000 18 C 3.472107 4.335458 0.000000 19 H 2.742264 4.197206 1.124272 0.000000 20 H 4.301299 5.355986 1.120015 1.801726 0.000000 21 C 4.336005 3.471749 1.522557 2.176372 2.181076 22 H 4.198229 2.741525 2.176368 2.280769 2.914258 23 H 5.356618 4.300945 2.181078 2.914337 2.300517 21 22 23 21 C 0.000000 22 H 1.124271 0.000000 23 H 1.120011 1.801707 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): 1.2550880 0.9098848 0.6869772 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 474.0534928079 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000192 0.000000 -0.000157 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122395038329 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.58D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678235 -0.001350102 0.001381968 2 6 -0.000666654 0.001334263 0.001379418 3 6 0.043640414 0.014465514 0.030674813 4 6 0.043649020 -0.014465553 0.030714010 5 1 -0.001965272 0.000835317 -0.003485387 6 1 -0.001963828 -0.000840624 -0.003485346 7 1 0.001207745 0.000862183 0.001005040 8 1 0.001206637 -0.000862084 0.001006719 9 6 -0.006957032 -0.000127572 -0.005886647 10 6 -0.037158168 -0.009848202 -0.039053055 11 6 -0.037175935 0.009864845 -0.039086469 12 6 -0.006939469 0.000125357 -0.005884717 13 8 -0.001059166 -0.000003545 0.010669545 14 1 0.000365816 0.002026371 -0.001032843 15 1 0.000366134 -0.002023192 -0.001033283 16 8 0.002329537 -0.002069664 0.002859444 17 8 0.002314333 0.002070930 0.002867463 18 6 0.001718765 -0.000087066 0.006743210 19 1 -0.000602758 0.000052697 -0.001238334 20 1 -0.001368572 0.000474067 0.002694387 21 6 0.001712010 0.000091506 0.006735201 22 1 -0.000604510 -0.000054203 -0.001240816 23 1 -0.001370811 -0.000471242 0.002695679 ------------------------------------------------------------------- Cartesian Forces: Max 0.043649020 RMS 0.013522453 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 = 0.000006940 at pt 19 Maximum DWI gradient std dev = 0.001363045 at pt 36 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91833 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389763 0.673143 0.673403 2 6 0 -2.389656 -0.672843 0.673940 3 6 0 -1.241224 -1.300725 -0.024443 4 6 0 -1.241404 1.300516 -0.025418 5 1 0 -3.093063 1.295086 1.237495 6 1 0 -3.092885 -1.294422 1.238520 7 1 0 -1.244689 -2.413293 -0.004479 8 1 0 -1.244490 2.413071 -0.006032 9 6 0 1.343299 -1.140150 0.221198 10 6 0 0.067408 -0.766875 0.937296 11 6 0 0.067258 0.766771 0.937266 12 6 0 1.342975 1.140480 0.221292 13 8 0 2.007183 0.000284 -0.258145 14 1 0 -0.035083 -1.251853 1.930627 15 1 0 -0.035862 1.251854 1.930448 16 8 0 1.826417 2.214498 -0.101077 17 8 0 1.827187 -2.213956 -0.101209 18 6 0 -1.029405 0.760646 -1.435240 19 1 0 -0.039299 1.139996 -1.808530 20 1 0 -1.811371 1.151387 -2.134729 21 6 0 -1.029397 -0.761837 -1.434702 22 1 0 -0.039334 -1.141436 -1.807852 23 1 0 -1.811427 -1.153087 -2.133828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345986 0.000000 3 C 2.387946 1.483533 0.000000 4 C 1.483468 2.387830 2.601241 0.000000 5 H 1.095283 2.164514 3.429290 2.241344 0.000000 6 H 2.164498 1.095282 2.241375 3.429173 2.589508 7 H 3.361072 2.190974 1.112752 3.713869 4.325628 8 H 2.191035 3.361047 3.713844 1.112728 2.492685 9 C 4.174718 3.789235 2.601132 3.563476 5.161836 10 C 2.860241 2.472925 1.709520 2.629432 3.785549 11 C 2.472921 2.859765 2.628983 1.710041 3.218212 12 C 3.788950 4.174394 3.563419 2.601056 4.553571 13 O 4.544629 4.544675 3.507048 3.506862 5.470463 14 H 3.291008 2.731030 2.297708 3.434517 4.039625 15 H 2.730552 3.289926 3.433680 2.298066 3.135049 16 O 4.555410 5.168429 4.666164 3.201969 5.180577 17 O 5.168948 4.556056 3.202347 4.666209 6.189860 18 C 2.510898 2.890297 2.506884 1.524468 3.418746 19 H 3.450018 3.869525 3.253416 2.156458 4.315994 20 H 2.906693 3.398654 3.285001 2.190045 3.610441 21 C 2.890306 2.510895 1.524501 2.506856 3.953516 22 H 3.869604 3.450055 2.156492 3.253486 4.953387 23 H 3.398549 2.906638 2.190076 3.284888 4.359124 6 7 8 9 10 6 H 0.000000 7 H 2.492538 0.000000 8 H 4.325619 4.826364 0.000000 9 C 4.553951 2.893009 4.401553 0.000000 10 C 3.218150 2.306346 3.566932 1.509976 0.000000 11 C 3.784940 3.566636 2.306686 2.403618 1.533646 12 C 5.161430 4.401849 2.892428 2.280630 2.403692 13 O 5.470554 4.057630 4.056905 1.403959 2.404233 14 H 3.135438 2.560610 4.317984 2.198764 1.110142 15 H 4.038276 4.317233 2.561086 3.247354 2.252173 16 O 6.189230 5.554950 3.078787 3.404546 3.613989 17 O 5.181459 3.079856 5.554605 1.221127 2.503868 18 C 3.953511 3.488167 2.195314 3.462159 3.027416 19 H 4.953311 4.163343 2.514399 3.351186 3.344713 20 H 4.359251 4.191185 2.538612 4.555599 4.080059 21 C 3.418734 2.195266 3.488181 2.918016 2.613309 22 H 4.316011 2.514488 4.163349 2.455346 2.772639 23 H 3.610380 2.538393 4.191231 3.936828 3.620910 11 12 13 14 15 11 C 0.000000 12 C 1.509878 0.000000 13 O 2.404125 1.403951 0.000000 14 H 2.252129 3.247173 3.244907 0.000000 15 H 1.110113 2.198821 3.245058 2.503708 0.000000 16 O 2.503739 1.221128 2.227127 4.428160 2.919222 17 O 3.613932 3.404513 2.227080 2.919254 4.428365 18 C 2.613713 2.918315 3.344334 4.045725 3.543483 19 H 2.773094 2.455781 2.809044 4.438723 3.740652 20 H 3.621371 3.937112 4.407716 5.045580 4.437137 21 C 3.027462 3.462553 3.344537 3.543193 4.045528 22 H 3.344890 3.351917 2.809510 3.740111 4.438776 23 H 4.080065 4.556017 4.407974 4.436772 5.045266 16 17 18 19 20 16 O 0.000000 17 O 4.428454 0.000000 18 C 3.471224 4.334515 0.000000 19 H 2.747880 4.200918 1.124083 0.000000 20 H 4.301098 5.357223 1.119568 1.801881 0.000000 21 C 4.335066 3.470868 1.522483 2.176468 2.182189 22 H 4.201952 2.747149 2.176465 2.281433 2.916162 23 H 5.357856 4.300755 2.182191 2.916246 2.304474 21 22 23 21 C 0.000000 22 H 1.124082 0.000000 23 H 1.119565 1.801863 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): 1.2594322 0.9131472 0.6881574 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 474.5168016863 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000209 0.000000 -0.000165 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.131035226809 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.43D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216724 -0.001049623 0.000899804 2 6 -0.000206587 0.001032209 0.000897713 3 6 0.040521401 0.013417860 0.028964796 4 6 0.040551158 -0.013427484 0.029018089 5 1 -0.001855587 0.000820613 -0.003527212 6 1 -0.001854182 -0.000825900 -0.003526841 7 1 0.001252897 0.000821806 0.001044534 8 1 0.001251948 -0.000822291 0.001046385 9 6 -0.007331356 -0.000131180 -0.006467248 10 6 -0.034236914 -0.008604261 -0.037362816 11 6 -0.034271849 0.008630661 -0.037409812 12 6 -0.007315304 0.000129572 -0.006467547 13 8 -0.000936106 -0.000003309 0.011136961 14 1 0.000201373 0.001972894 -0.001135902 15 1 0.000201419 -0.001969354 -0.001137183 16 8 0.002380457 -0.002105503 0.003120838 17 8 0.002363844 0.002106969 0.003128390 18 6 0.001793940 -0.000097191 0.007317959 19 1 -0.000645558 0.000095341 -0.001212165 20 1 -0.001392538 0.000443926 0.002788958 21 6 0.001786005 0.000101882 0.007307248 22 1 -0.000647255 -0.000096863 -0.001214343 23 1 -0.001394483 -0.000440776 0.002789395 ------------------------------------------------------------------- Cartesian Forces: Max 0.040551158 RMS 0.012720557 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 = 0.000008429 at pt 19 Maximum DWI gradient std dev = 0.001560645 at pt 17 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18365 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389761 0.672770 0.673643 2 6 0 -2.389651 -0.672477 0.674179 3 6 0 -1.226334 -1.295819 -0.013710 4 6 0 -1.226498 1.295603 -0.014661 5 1 0 -3.101520 1.298941 1.221397 6 1 0 -3.101335 -1.298302 1.222424 7 1 0 -1.238899 -2.409750 0.000375 8 1 0 -1.238703 2.409525 -0.001169 9 6 0 1.340425 -1.140207 0.218596 10 6 0 0.054902 -0.769922 0.923321 11 6 0 0.054736 0.769830 0.923270 12 6 0 1.340107 1.140536 0.218688 13 8 0 2.006942 0.000283 -0.254864 14 1 0 -0.034449 -1.243082 1.925534 15 1 0 -0.035229 1.243100 1.925347 16 8 0 1.827115 2.213890 -0.100139 17 8 0 1.827880 -2.213347 -0.100269 18 6 0 -1.028715 0.760606 -1.432318 19 1 0 -0.042306 1.140551 -1.814022 20 1 0 -1.817880 1.153348 -2.121873 21 6 0 -1.028710 -0.761795 -1.431784 22 1 0 -0.042348 -1.141998 -1.813353 23 1 0 -1.817944 -1.155033 -2.120974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345247 0.000000 3 C 2.387751 1.488305 0.000000 4 C 1.488243 2.387628 2.591422 0.000000 5 H 1.094863 2.166263 3.431412 2.245787 0.000000 6 H 2.166246 1.094863 2.245810 3.431288 2.597243 7 H 3.358527 2.190059 1.114092 3.705405 4.326043 8 H 2.190120 3.358499 3.705385 1.114070 2.489609 9 C 4.172319 3.786792 2.581944 3.546361 5.165843 10 C 2.849575 2.459148 1.672172 2.605416 3.785769 11 C 2.459126 2.849092 2.604990 1.672636 3.214155 12 C 3.786517 4.172000 3.546330 2.581852 4.556157 13 O 4.543717 4.543760 3.491720 3.491516 5.473778 14 H 3.284085 2.727353 2.276848 3.410317 4.045320 15 H 2.726878 3.283011 3.409513 2.277171 3.146554 16 O 4.555857 5.168346 4.652857 3.189844 5.184113 17 O 5.168859 4.556492 3.190231 4.652879 6.195317 18 C 2.509030 2.888460 2.506069 1.528100 3.410063 19 H 3.452223 3.871465 3.252529 2.159642 4.312500 20 H 2.893599 3.387989 3.285224 2.193242 3.584186 21 C 2.888470 2.509027 1.528127 2.506042 3.947473 22 H 3.871547 3.452259 2.159676 3.252599 4.952416 23 H 3.387878 2.893542 2.193259 3.285115 4.340622 6 7 8 9 10 6 H 0.000000 7 H 2.489456 0.000000 8 H 4.326033 4.819276 0.000000 9 C 4.556523 2.883101 4.393267 0.000000 10 C 3.214107 2.283591 3.554854 1.512057 0.000000 11 C 3.785161 3.554569 2.283894 2.407863 1.539752 12 C 5.165445 4.393571 2.882522 2.280743 2.407926 13 O 5.473865 4.050789 4.050064 1.403255 2.406615 14 H 3.146935 2.553048 4.301622 2.194197 1.111888 15 H 4.043987 4.300890 2.553500 3.238144 2.250431 16 O 6.194698 5.548747 3.073648 3.404178 3.618196 17 O 5.184977 3.074709 5.548396 1.221031 2.504927 18 C 3.947469 3.485390 2.193448 3.457084 3.010943 19 H 4.952340 4.162752 2.515572 3.353406 3.339521 20 H 4.340757 4.187461 2.531958 4.551163 4.059494 21 C 3.410050 2.193403 3.485402 2.912001 2.592451 22 H 4.312514 2.515659 4.162762 2.457820 2.763563 23 H 3.584122 2.531744 4.187501 3.930534 3.594940 11 12 13 14 15 11 C 0.000000 12 C 1.511965 0.000000 13 O 2.406514 1.403246 0.000000 14 H 2.250400 3.237957 3.235332 0.000000 15 H 1.111862 2.194255 3.235488 2.486182 0.000000 16 O 2.504796 1.221031 2.226283 4.418080 2.917765 17 O 3.618151 3.404143 2.226235 2.917801 4.418294 18 C 2.592826 2.912299 3.343606 4.034662 3.534647 19 H 2.763986 2.458246 2.816132 4.434642 3.740782 20 H 3.595368 3.930811 4.409597 5.030408 4.423335 21 C 3.010982 3.457487 3.343813 3.534371 4.034469 22 H 3.339703 3.354152 2.816608 3.740262 4.434706 23 H 4.059488 4.551587 4.409860 4.422989 5.030092 16 17 18 19 20 16 O 0.000000 17 O 4.427238 0.000000 18 C 3.470231 4.333461 0.000000 19 H 2.753940 4.205137 1.123859 0.000000 20 H 4.300947 5.358459 1.119158 1.802110 0.000000 21 C 4.334019 3.469877 1.522401 2.176699 2.183297 22 H 4.206183 2.753217 2.176696 2.282548 2.918272 23 H 5.359092 4.300617 2.183301 2.918358 2.308381 21 22 23 21 C 0.000000 22 H 1.123859 0.000000 23 H 1.119155 1.802093 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): 1.2639820 0.9165016 0.6893347 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 475.0029764863 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000231 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.139007495847 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.59D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147968 -0.000775114 0.000387452 2 6 0.000155491 0.000755953 0.000385401 3 6 0.035537251 0.011574438 0.025892045 4 6 0.035586755 -0.011594112 0.025957013 5 1 -0.001714905 0.000778772 -0.003499295 6 1 -0.001713740 -0.000783883 -0.003498606 7 1 0.001246633 0.000726775 0.001052918 8 1 0.001246002 -0.000727935 0.001054987 9 6 -0.007450937 -0.000152105 -0.006922169 10 6 -0.029563784 -0.006944975 -0.034079390 11 6 -0.029613228 0.006980789 -0.034137668 12 6 -0.007437082 0.000151594 -0.006925414 13 8 -0.000732516 -0.000002829 0.011389165 14 1 0.000092204 0.001870413 -0.001157229 15 1 0.000091907 -0.001866310 -0.001159443 16 8 0.002410443 -0.002067344 0.003316593 17 8 0.002392177 0.002069211 0.003323574 18 6 0.001732382 -0.000091938 0.007670109 19 1 -0.000681046 0.000136560 -0.001153181 20 1 -0.001385247 0.000389563 0.002801384 21 6 0.001722767 0.000096588 0.007656085 22 1 -0.000682658 -0.000138074 -0.001154996 23 1 -0.001386840 -0.000386035 0.002800665 ------------------------------------------------------------------- Cartesian Forces: Max 0.035586755 RMS 0.011351934 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 = 0.000009801 at pt 19 Maximum DWI gradient std dev = 0.001994843 at pt 36 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44894 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389623 0.672458 0.673675 2 6 0 -2.389510 -0.672175 0.674210 3 6 0 -1.211879 -1.291187 -0.003057 4 6 0 -1.212017 1.290961 -0.003977 5 1 0 -3.110458 1.303088 1.203318 6 1 0 -3.110268 -1.302475 1.204350 7 1 0 -1.232453 -2.406349 0.005892 8 1 0 -1.232260 2.406116 0.004360 9 6 0 1.337144 -1.140286 0.215437 10 6 0 0.043013 -0.772595 0.909111 11 6 0 0.042822 0.772520 0.909033 12 6 0 1.336831 1.140616 0.215527 13 8 0 2.006758 0.000282 -0.251058 14 1 0 -0.034125 -1.233717 1.919818 15 1 0 -0.034907 1.233759 1.919617 16 8 0 1.827926 2.213223 -0.099011 17 8 0 1.828685 -2.212679 -0.099138 18 6 0 -1.027991 0.760566 -1.428862 19 1 0 -0.045907 1.141405 -1.819921 20 1 0 -1.825244 1.155237 -2.107347 21 6 0 -1.027991 -0.761753 -1.428336 22 1 0 -0.045958 -1.142860 -1.819260 23 1 0 -1.825316 -1.156902 -2.106454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344633 0.000000 3 C 2.387666 1.492877 0.000000 4 C 1.492821 2.387536 2.582148 0.000000 5 H 1.094449 2.168268 3.433687 2.249842 0.000000 6 H 2.168249 1.094449 2.249853 3.433558 2.605563 7 H 3.356193 2.189244 1.115388 3.697379 4.326737 8 H 2.189302 3.356159 3.697366 1.115370 2.486322 9 C 4.169511 3.783854 2.562816 3.529494 5.169831 10 C 2.839248 2.445901 1.635769 2.582071 3.786739 11 C 2.445853 2.838754 2.581679 1.636151 3.211118 12 C 3.783587 4.169199 3.529499 2.562696 4.558564 13 O 4.542590 4.542631 3.476926 3.476696 5.477081 14 H 3.276393 2.722996 2.255627 3.385619 4.051244 15 H 2.722520 3.275329 3.384861 2.255898 3.158624 16 O 4.556174 5.168187 4.640097 3.178184 5.187682 17 O 5.168692 4.556796 3.178585 4.640088 6.200979 18 C 2.506486 2.886069 2.505280 1.531496 3.399908 19 H 3.454119 3.873272 3.252382 2.163291 4.307852 20 H 2.878486 3.375632 3.284699 2.195138 3.554453 21 C 2.886080 2.506483 1.531514 2.505254 3.940285 22 H 3.873354 3.454153 2.163323 3.252449 4.950738 23 H 3.375518 2.878432 2.195135 3.284597 4.319460 6 7 8 9 10 6 H 0.000000 7 H 2.486167 0.000000 8 H 4.326723 4.812465 0.000000 9 C 4.558917 2.872221 4.384445 0.000000 10 C 3.211093 2.260923 3.542470 1.513657 0.000000 11 C 3.786132 3.542202 2.261173 2.411467 1.545115 12 C 5.169444 4.384761 2.871639 2.280902 2.411514 13 O 5.477165 4.043561 4.042835 1.402461 2.408241 14 H 3.159000 2.544439 4.284027 2.189525 1.113603 15 H 4.049930 4.283321 2.544854 3.228443 2.247810 16 O 6.200374 5.542325 3.068001 3.403787 3.621786 17 O 5.188526 3.069056 5.541963 1.220899 2.505800 18 C 3.940282 3.482769 2.191731 3.451206 2.993953 19 H 4.950663 4.162696 2.516928 3.355834 3.334504 20 H 4.319603 4.183548 2.525001 4.545927 4.038061 21 C 3.399896 2.191691 3.482777 2.905020 2.571153 22 H 4.307864 2.517013 4.162707 2.460278 2.754818 23 H 3.554394 2.524799 4.183581 3.923341 3.568190 11 12 13 14 15 11 C 0.000000 12 C 1.513573 0.000000 13 O 2.408154 1.402450 0.000000 14 H 2.247798 3.228248 3.225005 0.000000 15 H 1.113581 2.189581 3.225165 2.467476 0.000000 16 O 2.505668 1.220899 2.225355 4.407300 2.916223 17 O 3.621757 3.403751 2.225306 2.916266 4.407525 18 C 2.571486 2.905312 3.342897 4.022263 3.524548 19 H 2.755202 2.460693 2.824345 4.430235 3.740694 20 H 3.568570 3.923605 4.411799 5.013309 4.407710 21 C 2.993982 3.451620 3.343110 3.524295 4.022073 22 H 3.334688 3.356594 2.824831 3.740200 4.430309 23 H 4.038041 4.546357 4.412070 4.407395 5.012991 16 17 18 19 20 16 O 0.000000 17 O 4.425902 0.000000 18 C 3.469147 4.332315 0.000000 19 H 2.760720 4.210114 1.123590 0.000000 20 H 4.300977 5.359754 1.118802 1.802456 0.000000 21 C 4.332880 3.468796 1.522320 2.177117 2.184381 22 H 4.211174 2.760003 2.177115 2.284265 2.920634 23 H 5.360387 4.300663 2.184386 2.920722 2.312140 21 22 23 21 C 0.000000 22 H 1.123589 0.000000 23 H 1.118800 1.802441 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): 1.2687904 0.9199548 0.6904889 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 475.5141316968 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000263 0.000000 -0.000188 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145934466238 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.69D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.75D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366280 -0.000514781 -0.000171414 2 6 0.000370086 0.000493710 -0.000173882 3 6 0.028509898 0.008860507 0.021350003 4 6 0.028571201 -0.008887976 0.021419322 5 1 -0.001536769 0.000694172 -0.003370822 6 1 -0.001536066 -0.000698926 -0.003369890 7 1 0.001170590 0.000567884 0.001018783 8 1 0.001170344 -0.000569637 0.001021046 9 6 -0.007199300 -0.000196424 -0.007191182 10 6 -0.023021957 -0.004854159 -0.028963714 11 6 -0.023077148 0.004896199 -0.029026144 12 6 -0.007188081 0.000197514 -0.007197968 13 8 -0.000377034 -0.000002114 0.011318459 14 1 0.000050884 0.001698575 -0.001081097 15 1 0.000050297 -0.001693776 -0.001084102 16 8 0.002425148 -0.001916819 0.003409264 17 8 0.002404982 0.001919386 0.003415624 18 6 0.001469566 -0.000060466 0.007705060 19 1 -0.000705407 0.000173624 -0.001050721 20 1 -0.001333672 0.000301696 0.002695017 21 6 0.001457950 0.000064706 0.007687572 22 1 -0.000706901 -0.000175089 -0.001052148 23 1 -0.001334890 -0.000297804 0.002692937 ------------------------------------------------------------------- Cartesian Forces: Max 0.029026144 RMS 0.009369643 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 = 0.000010733 at pt 19 Maximum DWI gradient std dev = 0.002866545 at pt 36 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 = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71419 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389379 0.672206 0.673373 2 6 0 -2.389265 -0.671935 0.673906 3 6 0 -1.198185 -1.287116 0.007409 4 6 0 -1.198288 1.286873 0.006526 5 1 0 -3.120491 1.307626 1.181982 6 1 0 -3.120298 -1.307043 1.183020 7 1 0 -1.225166 -2.403354 0.012415 8 1 0 -1.224974 2.403108 0.010898 9 6 0 1.333301 -1.140418 0.211385 10 6 0 0.032203 -0.774695 0.894645 11 6 0 0.031982 0.774645 0.894533 12 6 0 1.332994 1.140749 0.211471 13 8 0 2.006737 0.000281 -0.246397 14 1 0 -0.033714 -1.223410 1.913517 15 1 0 -0.034501 1.223487 1.913295 16 8 0 1.828955 2.212485 -0.097585 17 8 0 1.829705 -2.211939 -0.097710 18 6 0 -1.027310 0.760544 -1.424609 19 1 0 -0.050507 1.142715 -1.826478 20 1 0 -1.834020 1.156897 -2.090386 21 6 0 -1.027317 -0.761728 -1.424094 22 1 0 -0.050568 -1.144180 -1.825826 23 1 0 -1.834098 -1.158535 -2.089512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344140 0.000000 3 C 2.387759 1.497110 0.000000 4 C 1.497063 2.387624 2.573990 0.000000 5 H 1.094060 2.170597 3.436214 2.253218 0.000000 6 H 2.170577 1.094061 2.253215 3.436082 2.614669 7 H 3.354299 2.188723 1.116575 3.690330 4.327992 8 H 2.188775 3.354257 3.690323 1.116562 2.482842 9 C 4.166219 3.780330 2.543924 3.513212 5.174093 10 C 2.829583 2.433679 1.601130 2.559869 3.789208 11 C 2.433597 2.829082 2.559523 1.601405 3.210106 12 C 3.780072 4.165918 3.513266 2.543766 4.561059 13 O 4.541287 4.541328 3.463139 3.462871 5.480682 14 H 3.268100 2.718342 2.234569 3.360710 4.058261 15 H 2.717861 3.267051 3.360013 2.234767 3.172575 16 O 4.556443 5.168022 4.628370 3.167301 5.191635 17 O 5.168513 4.557051 3.167722 4.628315 6.207204 18 C 2.502911 2.882825 2.504553 1.534407 3.387480 19 H 3.455569 3.874876 3.253366 2.167507 4.301491 20 H 2.860370 3.360689 3.283021 2.195015 3.519392 21 C 2.882836 2.502912 1.534415 2.504530 3.931315 22 H 3.874957 3.455601 2.167535 3.253429 4.947998 23 H 3.360577 2.860327 2.194994 3.282934 4.294116 6 7 8 9 10 6 H 0.000000 7 H 2.482688 0.000000 8 H 4.327972 4.806462 0.000000 9 C 4.561401 2.860131 4.375105 0.000000 10 C 3.210111 2.238713 3.529863 1.514415 0.000000 11 C 3.788603 3.529621 2.238893 2.414039 1.549340 12 C 5.173722 4.375439 2.859541 2.281167 2.414065 13 O 5.480767 4.036043 4.035310 1.401526 2.408599 14 H 3.172951 2.534958 4.265055 2.184690 1.115253 15 H 4.056972 4.264388 2.535320 3.217985 2.243842 16 O 6.206619 5.535858 3.061794 3.403394 3.624373 17 O 5.192459 3.062842 5.535478 1.220702 2.506283 18 C 3.931316 3.480579 2.190381 3.444215 2.976318 19 H 4.947930 4.163647 2.518712 3.358647 3.329837 20 H 4.294264 4.179457 2.517812 4.539574 4.015501 21 C 3.387474 2.190350 3.480583 2.896673 2.549373 22 H 4.301502 2.518795 4.163656 2.462790 2.746695 23 H 3.519351 2.517632 4.179480 3.914955 3.540566 11 12 13 14 15 11 C 0.000000 12 C 1.514344 0.000000 13 O 2.408530 1.401513 0.000000 14 H 2.243851 3.217779 3.213423 0.000000 15 H 1.115238 2.184741 3.213589 2.446898 0.000000 16 O 2.506151 1.220701 2.224319 4.395389 2.914485 17 O 3.624367 3.403356 2.224268 2.914541 4.395629 18 C 2.549651 2.896955 3.342397 4.008291 3.513060 19 H 2.747031 2.463192 2.834442 4.425652 3.740679 20 H 3.540879 3.915199 4.414687 4.993817 4.390007 21 C 2.976337 3.444642 3.342620 3.512840 4.008107 22 H 3.330023 3.359423 2.834940 3.740220 4.425735 23 H 4.015465 4.540011 4.414968 4.389742 4.993500 16 17 18 19 20 16 O 0.000000 17 O 4.424424 0.000000 18 C 3.468051 4.331149 0.000000 19 H 2.768728 4.216343 1.123253 0.000000 20 H 4.301501 5.361221 1.118542 1.802988 0.000000 21 C 4.331727 3.467705 1.522272 2.177837 2.185369 22 H 4.217419 2.768018 2.177836 2.286895 2.923294 23 H 5.361857 4.301208 2.185375 2.923378 2.315432 21 22 23 21 C 0.000000 22 H 1.123253 0.000000 23 H 1.118541 1.802975 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): 1.2739399 0.9234967 0.6915678 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0506912785 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000314 0.000000 -0.000209 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.151436218991 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352462 -0.000258079 -0.000794490 2 6 0.000351834 0.000235057 -0.000797877 3 6 0.019579473 0.005346362 0.015463489 4 6 0.019636960 -0.005375734 0.015524449 5 1 -0.001306734 0.000540065 -0.003088890 6 1 -0.001306689 -0.000544282 -0.003087908 7 1 0.000997227 0.000344503 0.000924411 8 1 0.000997219 -0.000346491 0.000926703 9 6 -0.006387207 -0.000267484 -0.007154499 10 6 -0.014855836 -0.002470915 -0.021930098 11 6 -0.014901480 0.002512429 -0.021984221 12 6 -0.006378508 0.000270583 -0.007165002 13 8 0.000252247 -0.000001216 0.010728934 14 1 0.000092566 0.001426745 -0.000894891 15 1 0.000091969 -0.001421352 -0.000898157 16 8 0.002432756 -0.001588353 0.003329620 17 8 0.002410518 0.001592005 0.003335452 18 6 0.000903609 0.000012305 0.007268981 19 1 -0.000711292 0.000200239 -0.000886860 20 1 -0.001213874 0.000169182 0.002411615 21 6 0.000890204 -0.000008883 0.007248929 22 1 -0.000712643 -0.000201587 -0.000887949 23 1 -0.001214777 -0.000165098 0.002408262 ------------------------------------------------------------------- Cartesian Forces: Max 0.021984221 RMS 0.006834401 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 = 0.000010608 at pt 19 Maximum DWI gradient std dev = 0.004672214 at pt 73 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 = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 3.97926 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389163 0.672027 0.672366 2 6 0 -2.389051 -0.671776 0.672896 3 6 0 -1.186121 -1.284282 0.017433 4 6 0 -1.186183 1.284017 0.016593 5 1 0 -3.132843 1.312493 1.155121 6 1 0 -3.132652 -1.311947 1.156168 7 1 0 -1.216934 -2.401397 0.020549 8 1 0 -1.216742 2.401134 0.019053 9 6 0 1.328723 -1.140670 0.205743 10 6 0 0.023524 -0.775841 0.880110 11 6 0 0.023274 0.775822 0.879960 12 6 0 1.328422 1.141004 0.205818 13 8 0 2.007251 0.000281 -0.240250 14 1 0 -0.032231 -1.211806 1.906766 15 1 0 -0.033021 1.211935 1.906514 16 8 0 1.830465 2.211711 -0.095653 17 8 0 1.831201 -2.211163 -0.095774 18 6 0 -1.026972 0.760587 -1.419056 19 1 0 -0.056978 1.144810 -1.834019 20 1 0 -1.845247 1.157811 -2.069902 21 6 0 -1.026990 -0.761769 -1.418557 22 1 0 -0.057052 -1.146287 -1.833376 23 1 0 -1.845333 -1.159410 -2.069063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343803 0.000000 3 C 2.388178 1.500612 0.000000 4 C 1.500577 2.388043 2.568300 0.000000 5 H 1.093759 2.173267 3.439085 2.255336 0.000000 6 H 2.173244 1.093761 2.255319 3.438953 2.624440 7 H 3.353345 2.188837 1.117544 3.685545 4.330236 8 H 2.188881 3.353296 3.685544 1.117537 2.479361 9 C 4.162485 3.776233 2.525970 3.498520 5.179275 10 C 2.821442 2.423693 1.570339 2.540092 3.794657 11 C 2.423576 2.820945 2.539807 1.570495 3.213223 12 C 3.775983 4.162204 3.498633 2.525767 4.564369 13 O 4.540106 4.540151 3.451684 3.451372 5.485392 14 H 3.260015 2.714530 2.215015 3.336689 4.068273 15 H 2.714042 3.258996 3.336070 2.215126 3.191174 16 O 4.556944 5.168122 4.618933 3.158066 5.196869 17 O 5.168587 4.557531 3.158504 4.618822 6.214709 18 C 2.497489 2.878052 2.504060 1.536364 3.371302 19 H 3.456092 3.875973 3.256275 2.172382 4.292320 20 H 2.837580 3.341564 3.279518 2.191747 3.476004 21 C 2.878062 2.497495 1.536363 2.504045 3.919311 22 H 3.876048 3.456122 2.172403 3.256333 4.943400 23 H 3.341458 2.837561 2.191716 3.279448 4.261848 6 7 8 9 10 6 H 0.000000 7 H 2.479216 0.000000 8 H 4.330209 4.802532 0.000000 9 C 4.564702 2.846769 4.365618 0.000000 10 C 3.213264 2.218111 3.517506 1.513742 0.000000 11 C 3.794066 3.517303 2.218207 2.414892 1.551662 12 C 5.178930 4.365979 2.846167 2.281675 2.414896 13 O 5.485483 4.028826 4.028084 1.400385 2.406812 14 H 3.191557 2.525166 4.244981 2.179618 1.116779 15 H 4.067026 4.244370 2.525451 3.206512 2.237846 16 O 6.214157 5.530001 3.055243 3.403093 3.625274 17 O 5.197671 3.056279 5.529595 1.220390 2.506032 18 C 3.919319 3.479467 2.189878 3.435702 2.958093 19 H 4.943342 4.166594 2.521363 3.362174 3.325940 20 H 4.261999 4.175252 2.510897 4.531629 3.991727 21 C 3.371307 2.189859 3.479466 2.886399 2.527379 22 H 4.292334 2.521441 4.166602 2.465443 2.739841 23 H 3.475999 2.510756 4.175264 3.905089 3.512460 11 12 13 14 15 11 C 0.000000 12 C 1.513683 0.000000 13 O 2.406761 1.400370 0.000000 14 H 2.237872 3.206293 3.199737 0.000000 15 H 1.116771 2.179662 3.199908 2.423740 0.000000 16 O 2.505901 1.220387 2.223192 4.381755 2.912183 17 O 3.625290 3.403053 2.223140 2.912260 4.382018 18 C 2.527593 2.886661 3.342777 3.992610 3.500153 19 H 2.740123 2.465823 2.847998 4.421280 3.741212 20 H 3.512688 3.905299 4.419191 4.971519 4.370238 21 C 2.958111 3.436147 3.343015 3.499979 3.992440 22 H 3.326131 3.362968 2.848511 3.740798 4.421376 23 H 3.991686 4.532076 4.419485 4.370046 4.971213 16 17 18 19 20 16 O 0.000000 17 O 4.422874 0.000000 18 C 3.467290 4.330302 0.000000 19 H 2.778963 4.224840 1.122813 0.000000 20 H 4.303397 5.363155 1.118464 1.803806 0.000000 21 C 4.330901 3.466951 1.522356 2.179123 2.185997 22 H 4.225938 2.778258 2.179122 2.291098 2.926168 23 H 5.363795 4.303133 2.186004 2.926242 2.317222 21 22 23 21 C 0.000000 22 H 1.122813 0.000000 23 H 1.118464 1.803793 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): 1.2794972 0.9269916 0.6923984 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5967729104 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000406 0.000000 -0.000245 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.155239605744 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.78D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046893 -0.000003321 -0.001471967 2 6 -0.000051500 -0.000021171 -0.001476697 3 6 0.009769403 0.001528352 0.008967191 4 6 0.009803752 -0.001550749 0.009005452 5 1 -0.000992975 0.000276180 -0.002564635 6 1 -0.000993610 -0.000279767 -0.002564023 7 1 0.000692615 0.000087245 0.000744544 8 1 0.000692327 -0.000088821 0.000746478 9 6 -0.004711136 -0.000353854 -0.006550170 10 6 -0.006261294 -0.000311516 -0.013412264 11 6 -0.006280977 0.000343492 -0.013443914 12 6 -0.004703857 0.000359040 -0.006563447 13 8 0.001344305 -0.000000348 0.009255186 14 1 0.000223168 0.001014431 -0.000605945 15 1 0.000223174 -0.001009149 -0.000608458 16 8 0.002440455 -0.000985340 0.002941458 17 8 0.002416285 0.000990365 0.002947125 18 6 -0.000106424 0.000135531 0.006105819 19 1 -0.000682818 0.000199761 -0.000634511 20 1 -0.000984472 -0.000008688 0.001867935 21 6 -0.000120185 -0.000133234 0.006086193 22 1 -0.000684037 -0.000200886 -0.000635457 23 1 -0.000985308 0.000012448 0.001864107 ------------------------------------------------------------------- Cartesian Forces: Max 0.013443914 RMS 0.004093335 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 = 0.000008360 at pt 33 Maximum DWI gradient std dev = 0.008738717 at pt 49 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 = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24361 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389703 0.671970 0.669578 2 6 0 -2.389600 -0.671755 0.670100 3 6 0 -1.177982 -1.284183 0.026392 4 6 0 -1.178015 1.283894 0.025589 5 1 0 -3.149563 1.316532 1.120426 6 1 0 -3.149384 -1.316041 1.121475 7 1 0 -1.208856 -2.401854 0.030913 8 1 0 -1.208679 2.401572 0.029442 9 6 0 1.323872 -1.141174 0.197421 10 6 0 0.019187 -0.775590 0.866847 11 6 0 0.018927 0.775608 0.866669 12 6 0 1.323582 1.141516 0.197477 13 8 0 2.009734 0.000281 -0.231744 14 1 0 -0.026943 -1.199768 1.900236 15 1 0 -0.027724 1.199973 1.899954 16 8 0 1.833171 2.211216 -0.092951 17 8 0 1.833880 -2.210661 -0.093065 18 6 0 -1.028240 0.760836 -1.411613 19 1 0 -0.066986 1.148120 -1.842221 20 1 0 -1.860294 1.156560 -2.046075 21 6 0 -1.028277 -0.762015 -1.411138 22 1 0 -0.067081 -1.149614 -1.841596 23 1 0 -1.860395 -1.158105 -2.045288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343725 0.000000 3 C 2.389245 1.502480 0.000000 4 C 1.502452 2.389120 2.568077 0.000000 5 H 1.093668 2.175689 3.442058 2.255379 0.000000 6 H 2.175664 1.093671 2.255359 3.441936 2.632573 7 H 3.354205 2.189968 1.118107 3.685881 4.333564 8 H 2.190003 3.354155 3.685884 1.118105 2.476810 9 C 4.159455 3.772751 2.511767 3.488541 5.186895 10 C 2.817286 2.419038 1.548627 2.526358 3.805557 11 C 2.418902 2.816824 2.526143 1.548690 3.224333 12 C 3.772511 4.159211 3.488711 2.511534 4.570721 13 O 4.540771 4.540825 3.446450 3.446103 5.493563 14 H 3.255850 2.715544 2.200752 3.317807 4.085416 15 H 2.715062 3.254898 3.317282 2.200785 3.219803 16 O 4.558881 5.169677 4.615095 3.152970 5.205803 17 O 5.170091 4.559433 3.153402 4.614922 6.224818 18 C 2.488541 2.870391 2.504472 1.536741 3.349631 19 H 3.454109 3.875337 3.262227 2.177507 4.278776 20 H 2.808892 3.316701 3.273820 2.184837 3.422650 21 C 2.870397 2.488554 1.536738 2.504467 3.902439 22 H 3.875402 3.454137 2.177520 3.262287 4.935296 23 H 3.316601 2.808901 2.184820 3.273764 4.219896 6 7 8 9 10 6 H 0.000000 7 H 2.476684 0.000000 8 H 4.333534 4.803427 0.000000 9 C 4.571047 2.834035 4.358105 0.000000 10 C 3.224402 2.202638 3.507601 1.511285 0.000000 11 C 3.805012 3.507451 2.202663 2.413468 1.551199 12 C 5.186596 4.358493 2.833429 2.282690 2.413462 13 O 5.493669 4.024744 4.024003 1.399110 2.402323 14 H 3.220190 2.517201 4.226821 2.174331 1.118011 15 H 4.084253 4.226293 2.517401 3.194745 2.229879 16 O 6.224325 5.527177 3.050257 3.403265 3.623915 17 O 5.206570 3.051257 5.526741 1.219957 2.504789 18 C 3.902461 3.480820 2.191167 3.426231 2.940933 19 H 4.935257 4.173106 2.525417 3.366822 3.323723 20 H 4.220057 4.171398 2.506477 4.522362 3.968724 21 C 3.349652 2.191162 3.480819 2.874687 2.507305 22 H 4.278794 2.525480 4.173123 2.468281 2.735507 23 H 3.422692 2.506396 4.171395 3.894814 3.487072 11 12 13 14 15 11 C 0.000000 12 C 1.511235 0.000000 13 O 2.402282 1.399091 0.000000 14 H 2.229905 3.194513 3.183317 0.000000 15 H 1.118007 2.174367 3.183494 2.399741 0.000000 16 O 2.504660 1.219954 2.222312 4.366649 2.908128 17 O 3.623941 3.403221 2.222256 2.908233 4.366935 18 C 2.507458 2.874918 3.346613 3.976795 3.487169 19 H 2.735733 2.468621 2.867741 4.418163 3.742740 20 H 3.487215 3.894973 4.427854 4.948416 4.351016 21 C 2.940974 3.426706 3.346875 3.487047 3.976661 22 H 3.323940 3.367646 2.868282 3.742384 4.418292 23 H 3.968701 4.522826 4.428171 4.350912 4.948146 16 17 18 19 20 16 O 0.000000 17 O 4.421877 0.000000 18 C 3.468450 4.331292 0.000000 19 H 2.792977 4.237246 1.122240 0.000000 20 H 4.309139 5.366502 1.118684 1.804877 0.000000 21 C 4.331928 3.468116 1.522851 2.181405 2.185482 22 H 4.238383 2.792281 2.181405 2.297734 2.928458 23 H 5.367157 4.308911 2.185488 2.928519 2.314665 21 22 23 21 C 0.000000 22 H 1.122241 0.000000 23 H 1.118684 1.804865 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): 1.2850979 0.9296114 0.6923623 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0455122490 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000567 0.000000 -0.000299 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157421521105 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965418 0.000194270 -0.001984059 2 6 -0.000970917 -0.000218224 -0.001990133 3 6 0.002208812 -0.001013619 0.003912544 4 6 0.002214807 0.001003755 0.003926707 5 1 -0.000564337 -0.000080502 -0.001725814 6 1 -0.000565155 0.000077474 -0.001726235 7 1 0.000282778 -0.000085298 0.000475358 8 1 0.000281491 0.000084622 0.000476483 9 6 -0.002003679 -0.000382273 -0.004892843 10 6 -0.000433447 0.000523186 -0.005545636 11 6 -0.000428856 -0.000504586 -0.005553275 12 6 -0.001996030 0.000388957 -0.004905424 13 8 0.002881883 0.000000069 0.006492658 14 1 0.000362953 0.000478914 -0.000299012 15 1 0.000364087 -0.000475301 -0.000299884 16 8 0.002403362 -0.000156746 0.002055909 17 8 0.002378518 0.000162202 0.002062116 18 6 -0.001508021 0.000247422 0.004005057 19 1 -0.000584839 0.000135804 -0.000296986 20 1 -0.000625937 -0.000151473 0.001060776 21 6 -0.001518941 -0.000246117 0.003991415 22 1 -0.000586040 -0.000136562 -0.000298104 23 1 -0.000627072 0.000154025 0.001058381 ------------------------------------------------------------------- Cartesian Forces: Max 0.006492658 RMS 0.002051529 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 = 0.000003440 at pt 33 Maximum DWI gradient std dev = 0.016817452 at pt 36 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 = 0.26174 NET REACTION COORDINATE UP TO THIS POINT = 4.50535 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393184 0.672014 0.663808 2 6 0 -2.393092 -0.671861 0.664311 3 6 0 -1.176067 -1.287090 0.033771 4 6 0 -1.176100 1.286785 0.032995 5 1 0 -3.169871 1.317005 1.084234 6 1 0 -3.169708 -1.316603 1.085255 7 1 0 -1.205065 -2.404880 0.042038 8 1 0 -1.204945 2.404584 0.040593 9 6 0 1.321922 -1.141842 0.187690 10 6 0 0.020050 -0.774808 0.857716 11 6 0 0.019805 0.774868 0.857528 12 6 0 1.321652 1.142203 0.187719 13 8 0 2.017156 0.000281 -0.221785 14 1 0 -0.015530 -1.192005 1.895115 15 1 0 -0.016266 1.192290 1.894817 16 8 0 1.838143 2.211669 -0.090000 17 8 0 1.838800 -2.211105 -0.090101 18 6 0 -1.034042 0.761372 -1.403603 19 1 0 -0.081000 1.151450 -1.848158 20 1 0 -1.877847 1.152994 -2.025468 21 6 0 -1.034102 -0.762548 -1.403156 22 1 0 -0.081133 -1.152964 -1.847575 23 1 0 -1.877988 -1.154479 -2.024716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343875 0.000000 3 C 2.390902 1.502410 0.000000 4 C 1.502386 2.390800 2.573876 0.000000 5 H 1.093624 2.176077 3.443841 2.254139 0.000000 6 H 2.176053 1.093627 2.254128 3.443742 2.633609 7 H 3.356413 2.191344 1.118197 3.691790 4.335789 8 H 2.191371 3.356372 3.691794 1.118197 2.476479 9 C 4.161583 3.774834 2.506938 3.487445 5.198646 10 C 2.820389 2.423068 1.540135 2.522123 3.821334 11 C 2.422937 2.820005 2.521975 1.540163 3.243354 12 C 3.774619 4.161405 3.487659 2.506713 4.583457 13 O 4.548253 4.548321 3.452435 3.452085 5.508603 14 H 3.262502 2.727311 2.195561 3.310409 4.111268 15 H 2.726868 3.261672 3.309979 2.195570 3.258500 16 O 4.565401 5.175623 4.619750 3.155344 5.221059 17 O 5.175948 4.565886 3.155720 4.619524 6.238061 18 C 2.475771 2.859623 2.506474 1.536247 3.325632 19 H 3.447612 3.870754 3.269145 2.180894 4.262331 20 H 2.780129 3.290970 3.269093 2.178903 3.371421 21 C 2.859617 2.475781 1.536247 2.506483 3.882417 22 H 3.870809 3.447634 2.180901 3.269231 4.923063 23 H 3.290845 2.780129 2.178909 3.269035 4.176454 6 7 8 9 10 6 H 0.000000 7 H 2.476383 0.000000 8 H 4.335764 4.809465 0.000000 9 C 4.583765 2.828806 4.357044 0.000000 10 C 3.243436 2.196218 3.503831 1.509476 0.000000 11 C 3.820878 3.503731 2.196218 2.412046 1.549675 12 C 5.198425 4.357445 2.828241 2.284045 2.412052 13 O 5.508730 4.029530 4.028828 1.398380 2.398857 14 H 3.258871 2.513952 4.217749 2.169468 1.118712 15 H 4.110247 4.217306 2.514113 3.186409 2.224044 16 O 6.237668 5.530920 3.051992 3.404354 3.622522 17 O 5.221757 3.052888 5.530465 1.219694 2.503828 18 C 3.882456 3.484865 2.194323 3.421258 2.929935 19 H 4.923040 4.181369 2.530016 3.372248 3.323015 20 H 4.176651 4.169615 2.507565 4.516953 3.953629 21 C 3.325654 2.194326 3.484871 2.868014 2.494579 22 H 4.262342 2.530050 4.181420 2.472042 2.733466 23 H 3.371460 2.507549 4.169582 3.890285 3.472047 11 12 13 14 15 11 C 0.000000 12 C 1.509432 0.000000 13 O 2.398815 1.398358 0.000000 14 H 2.224055 3.186186 3.167747 0.000000 15 H 1.118709 2.169498 3.167917 2.384294 0.000000 16 O 2.503709 1.219691 2.222532 4.354512 2.901287 17 O 3.622537 3.404306 2.222471 2.901411 4.354798 18 C 2.494693 2.868211 3.359429 3.966685 3.478669 19 H 2.733627 2.472309 2.893534 4.416804 3.743758 20 H 3.472137 3.890387 4.444442 4.933377 4.340008 21 C 2.930028 3.421774 3.359721 3.478579 3.966612 22 H 3.323298 3.373132 2.894129 3.743468 4.417004 23 H 3.953647 4.517445 4.444792 4.339957 4.933160 16 17 18 19 20 16 O 0.000000 17 O 4.422773 0.000000 18 C 3.475393 4.337526 0.000000 19 H 2.810390 4.252431 1.121641 0.000000 20 H 4.321505 5.373665 1.118968 1.805575 0.000000 21 C 4.338218 3.475053 1.523921 2.183992 2.183685 22 H 4.253638 2.809719 2.183994 2.304414 2.928697 23 H 5.374355 4.321308 2.183692 2.928762 2.307473 21 22 23 21 C 0.000000 22 H 1.121643 0.000000 23 H 1.118968 1.805565 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): 1.2893586 0.9291040 0.6903483 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1314205835 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000732 0.000000 -0.000309 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158549769806 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001671105 0.000185604 -0.001677143 2 6 -0.001673751 -0.000205573 -0.001683467 3 6 -0.000217552 -0.000851946 0.001783613 4 6 -0.000221322 0.000848596 0.001790317 5 1 -0.000214683 -0.000208079 -0.000864705 6 1 -0.000214836 0.000205768 -0.000866068 7 1 0.000019985 -0.000059326 0.000236756 8 1 0.000018148 0.000059131 0.000237359 9 6 0.000301092 -0.000209720 -0.002391344 10 6 0.000641490 0.000145328 -0.001856904 11 6 0.000647298 -0.000132996 -0.001858061 12 6 0.000307784 0.000216346 -0.002399181 13 8 0.003501308 0.000000259 0.003564250 14 1 0.000290848 0.000117849 -0.000139853 15 1 0.000292139 -0.000116187 -0.000140063 16 8 0.002138176 0.000168908 0.000956615 17 8 0.002115507 -0.000166181 0.000963315 18 6 -0.002289243 0.000189483 0.001828530 19 1 -0.000400129 0.000031934 -0.000068531 20 1 -0.000336543 -0.000093965 0.000416212 21 6 -0.002295596 -0.000188321 0.001822047 22 1 -0.000401425 -0.000032250 -0.000069708 23 1 -0.000337590 0.000095337 0.000416015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564250 RMS 0.001172623 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 = 0.000000165 at pt 76 Maximum DWI gradient std dev = 0.026141597 at pt 36 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 = 0.25992 NET REACTION COORDINATE UP TO THIS POINT = 4.76527 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400033 0.672019 0.657477 2 6 0 -2.399946 -0.671949 0.657951 3 6 0 -1.177916 -1.289180 0.039441 4 6 0 -1.177972 1.288864 0.038692 5 1 0 -3.188309 1.315951 1.056919 6 1 0 -3.188152 -1.315671 1.057874 7 1 0 -1.205958 -2.406918 0.051146 8 1 0 -1.205941 2.406611 0.049730 9 6 0 1.324914 -1.142155 0.181123 10 6 0 0.022579 -0.774475 0.851176 11 6 0 0.022352 0.774587 0.850983 12 6 0 1.324669 1.142543 0.181124 13 8 0 2.029091 0.000282 -0.211912 14 1 0 -0.004142 -1.188932 1.890396 15 1 0 -0.004823 1.189292 1.890089 16 8 0 1.845450 2.212156 -0.087942 17 8 0 1.846031 -2.211588 -0.088018 18 6 0 -1.044973 0.761864 -1.398062 19 1 0 -0.097017 1.152697 -1.851721 20 1 0 -1.895851 1.151139 -2.011841 21 6 0 -1.045055 -0.763031 -1.397637 22 1 0 -0.097202 -1.154224 -1.851204 23 1 0 -1.896052 -1.152567 -2.011086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343968 0.000000 3 C 2.392037 1.502294 0.000000 4 C 1.502274 2.391964 2.578045 0.000000 5 H 1.093426 2.175417 3.444365 2.253658 0.000000 6 H 2.175399 1.093428 2.253654 3.444294 2.631622 7 H 3.357574 2.191788 1.118151 3.695909 4.336017 8 H 2.191808 3.357545 3.695912 1.118151 2.476641 9 C 4.170536 3.784579 2.511144 3.492073 5.213298 10 C 2.828235 2.432380 1.537863 2.521670 3.836927 11 C 2.432265 2.827942 2.521583 1.537879 3.262487 12 C 3.784404 4.170432 3.492318 2.510957 4.600441 13 O 4.563355 4.563433 3.465658 3.465328 5.528307 14 H 3.274678 2.743367 2.194044 3.308497 4.136186 15 H 2.742980 3.273988 3.308153 2.194052 3.293144 16 O 4.577314 5.186309 4.627778 3.163792 5.239524 17 O 5.186522 4.577693 3.164069 4.627505 6.252918 18 C 2.463636 2.849379 2.508161 1.536125 3.305727 19 H 3.439624 3.864100 3.272247 2.181895 4.247696 20 H 2.758445 3.271934 3.267774 2.176925 3.333901 21 C 2.849356 2.463629 1.536124 2.508183 3.865300 22 H 3.864153 3.439633 2.181901 3.272377 4.910589 23 H 3.271748 2.758380 2.176934 3.267692 4.144413 6 7 8 9 10 6 H 0.000000 7 H 2.476572 0.000000 8 H 4.336000 4.813529 0.000000 9 C 4.600713 2.832284 4.360760 0.000000 10 C 3.262577 2.194134 3.502982 1.510045 0.000000 11 C 3.836576 3.502922 2.194131 2.412319 1.549062 12 C 5.213162 4.361151 2.831805 2.284698 2.412336 13 O 5.528446 4.040960 4.040336 1.398393 2.399270 14 H 3.293489 2.512109 4.214297 2.165685 1.119136 15 H 4.135337 4.213926 2.512264 3.181888 2.221817 16 O 6.252648 5.537715 3.060679 3.405108 3.622812 17 O 5.240107 3.061398 5.537261 1.219707 2.504467 18 C 3.865357 3.488165 2.197090 3.425708 2.925589 19 H 4.910570 4.185870 2.533284 3.379450 3.321738 20 H 4.144677 4.170328 2.510430 4.521240 3.947813 21 C 3.305723 2.197095 3.488178 2.872798 2.489404 22 H 4.247678 2.533281 4.185976 2.480506 2.731559 23 H 3.333862 2.510463 4.170247 3.896217 3.466502 11 12 13 14 15 11 C 0.000000 12 C 1.510011 0.000000 13 O 2.399228 1.398373 0.000000 14 H 2.221821 3.181686 3.157208 0.000000 15 H 1.119134 2.165709 3.157366 2.378224 0.000000 16 O 2.504370 1.219706 2.222944 4.347667 2.895232 17 O 3.622812 3.405062 2.222887 2.895356 4.347937 18 C 2.489487 2.872968 3.381838 3.962687 3.475132 19 H 2.731633 2.480675 2.921878 4.415347 3.743124 20 H 3.466562 3.896270 4.468712 4.927671 4.336185 21 C 2.925733 3.426264 3.382154 3.475061 3.962675 22 H 3.322111 3.380416 2.922548 3.742917 4.415640 23 H 3.947864 4.521764 4.469098 4.336150 4.927496 16 17 18 19 20 16 O 0.000000 17 O 4.423744 0.000000 18 C 3.489170 4.349199 0.000000 19 H 2.829584 4.266672 1.121240 0.000000 20 H 4.338718 5.386159 1.119041 1.805948 0.000000 21 C 4.349949 3.488810 1.524895 2.185173 2.182922 22 H 4.267963 2.828956 2.185178 2.306921 2.928420 23 H 5.386899 4.338536 2.182929 2.928509 2.303707 21 22 23 21 C 0.000000 22 H 1.121241 0.000000 23 H 1.119041 1.805942 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): 1.2924605 0.9249572 0.6867647 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8718883162 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000836 0.000000 -0.000264 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) = -0.159173539788 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.24D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001253315 0.000081050 -0.000736234 2 6 -0.001253498 -0.000095335 -0.000740918 3 6 -0.000458843 -0.000158197 0.000674487 4 6 -0.000464063 0.000156584 0.000678916 5 1 -0.000085120 -0.000097452 -0.000348848 6 1 -0.000084767 0.000095953 -0.000350069 7 1 -0.000029026 -0.000004798 0.000097067 8 1 -0.000030573 0.000004712 0.000097552 9 6 0.000796618 -0.000025483 -0.000710152 10 6 0.000388257 0.000036446 -0.000986342 11 6 0.000390551 -0.000027526 -0.000987450 12 6 0.000800469 0.000030352 -0.000714467 13 8 0.002562807 0.000000376 0.002187396 14 1 0.000119738 0.000034992 -0.000085737 15 1 0.000120434 -0.000034001 -0.000086033 16 8 0.001686797 -0.000064264 0.000344236 17 8 0.001668893 0.000063971 0.000350085 18 6 -0.001972070 0.000076606 0.000542395 19 1 -0.000246963 -0.000002224 -0.000041772 20 1 -0.000216592 -0.000017869 0.000159606 21 6 -0.001974716 -0.000074871 0.000538954 22 1 -0.000247921 0.000002290 -0.000042615 23 1 -0.000217096 0.000018689 0.000159944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562807 RMS 0.000726497 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 = 0.000000093 at pt 35 Maximum DWI gradient std dev = 0.023580268 at pt 35 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 = 0.26189 NET REACTION COORDINATE UP TO THIS POINT = 5.02716 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406528 0.671981 0.654423 2 6 0 -2.406434 -0.672008 0.654865 3 6 0 -1.181281 -1.289562 0.041848 4 6 0 -1.181379 1.289237 0.041128 5 1 0 -3.200574 1.315761 1.042076 6 1 0 -3.200401 -1.315624 1.042955 7 1 0 -1.208851 -2.407266 0.055960 8 1 0 -1.208968 2.406949 0.054586 9 6 0 1.330071 -1.142232 0.178413 10 6 0 0.024405 -0.774310 0.844058 11 6 0 0.024188 0.774484 0.843853 12 6 0 1.329848 1.142650 0.178384 13 8 0 2.042268 0.000283 -0.200001 14 1 0 0.002086 -1.186876 1.884582 15 1 0 0.001454 1.187323 1.884258 16 8 0 1.854698 2.211429 -0.086427 17 8 0 1.855184 -2.210866 -0.086471 18 6 0 -1.059208 0.762127 -1.396471 19 1 0 -0.115029 1.152951 -1.857402 20 1 0 -1.915603 1.150892 -2.002911 21 6 0 -1.059298 -0.763275 -1.396066 22 1 0 -0.115251 -1.154466 -1.856955 23 1 0 -1.915847 -1.152267 -2.002144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343989 0.000000 3 C 2.392516 1.502720 0.000000 4 C 1.502706 2.392471 2.578799 0.000000 5 H 1.093268 2.175273 3.444664 2.253829 0.000000 6 H 2.175262 1.093269 2.253828 3.444620 2.631385 7 H 3.357730 2.191807 1.118133 3.696635 4.335933 8 H 2.191819 3.357713 3.696637 1.118133 2.476352 9 C 4.180925 3.795997 2.519374 3.498324 5.226317 10 C 2.834988 2.440336 1.537109 2.521277 3.848129 11 C 2.440240 2.834781 2.521241 1.537117 3.275876 12 C 3.795873 4.180888 3.498581 2.519244 4.615263 13 O 4.579629 4.579708 3.480439 3.480150 5.546226 14 H 3.281777 2.752864 2.192389 3.306062 4.150908 15 H 2.752535 3.281225 3.305797 2.192397 3.313419 16 O 4.590949 5.198170 4.635792 3.175606 5.256569 17 O 5.198261 4.591193 3.175749 4.635484 6.266689 18 C 2.455517 2.842489 2.508604 1.536054 3.292183 19 H 3.433885 3.859080 3.272601 2.181764 4.237224 20 H 2.744411 3.260008 3.267428 2.176309 3.309120 21 C 2.842446 2.455489 1.536052 2.508633 3.853828 22 H 3.859129 3.433880 2.181770 3.272771 4.901593 23 H 3.259754 2.744271 2.176313 3.267315 4.124192 6 7 8 9 10 6 H 0.000000 7 H 2.476311 0.000000 8 H 4.335923 4.814216 0.000000 9 C 4.615482 2.839266 4.365632 0.000000 10 C 3.275966 2.192843 3.502126 1.511031 0.000000 11 C 3.847878 3.502099 2.192843 2.412871 1.548794 12 C 5.226256 4.365992 2.838903 2.284882 2.412891 13 O 5.546361 4.053588 4.053072 1.398485 2.400380 14 H 3.313734 2.509896 4.210833 2.162534 1.119553 15 H 4.150229 4.210532 2.510042 3.178358 2.220483 16 O 6.266549 5.544182 3.073136 3.404764 3.623592 17 O 5.256995 3.073624 5.543748 1.219789 2.506258 18 C 3.853901 3.489557 2.198507 3.437369 2.924864 19 H 4.901577 4.187189 2.534741 3.391272 3.321395 20 H 4.124525 4.171204 2.512032 4.533321 3.946551 21 C 3.292147 2.198512 3.489572 2.886465 2.488512 22 H 4.237169 2.534702 4.187348 2.496363 2.731207 23 H 3.308986 2.512103 4.171071 3.910361 3.465299 11 12 13 14 15 11 C 0.000000 12 C 1.511008 0.000000 13 O 2.400347 1.398471 0.000000 14 H 2.220482 3.178169 3.149155 0.000000 15 H 1.119551 2.162552 3.149305 2.374199 0.000000 16 O 2.506193 1.219788 2.221993 4.343447 2.892561 17 O 3.623584 3.404731 2.221951 2.892676 4.343705 18 C 2.488564 2.886617 3.410440 3.961094 3.474043 19 H 2.731190 2.496438 2.954582 4.414856 3.743630 20 H 3.465334 3.910380 4.498792 4.924966 4.334342 21 C 2.925045 3.437945 3.410763 3.473993 3.961130 22 H 3.321845 3.392294 2.955304 3.743516 4.415231 23 H 3.946620 4.533860 4.499196 4.334317 4.924819 16 17 18 19 20 16 O 0.000000 17 O 4.422295 0.000000 18 C 3.508211 4.364455 0.000000 19 H 2.852465 4.281729 1.121015 0.000000 20 H 4.360370 5.403054 1.119071 1.806445 0.000000 21 C 4.365249 3.507815 1.525403 2.185498 2.183015 22 H 4.283073 2.851878 2.185505 2.307417 2.928693 23 H 5.403836 4.360173 2.183020 2.928810 2.303159 21 22 23 21 C 0.000000 22 H 1.121015 0.000000 23 H 1.119072 1.806442 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): 1.2949780 0.9190095 0.6829196 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4837051116 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000929 0.000000 -0.000271 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159533090614 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.78D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.29D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465849 0.000020627 -0.000031018 2 6 -0.000464899 -0.000029240 -0.000033556 3 6 -0.000333402 -0.000001178 0.000007850 4 6 -0.000337752 0.000000575 0.000010621 5 1 -0.000018578 -0.000026467 -0.000070880 6 1 -0.000018178 0.000025569 -0.000071528 7 1 -0.000025515 0.000004088 0.000014059 8 1 -0.000026540 -0.000004124 0.000014477 9 6 0.000518548 0.000011019 -0.000138410 10 6 0.000105323 0.000008206 -0.000695895 11 6 0.000105997 -0.000002807 -0.000697077 12 6 0.000520592 -0.000008261 -0.000141402 13 8 0.001405952 0.000000035 0.001635661 14 1 0.000024619 0.000015573 -0.000054687 15 1 0.000024956 -0.000014927 -0.000054923 16 8 0.001121543 -0.000168030 0.000202257 17 8 0.001110304 0.000166424 0.000206414 18 6 -0.001331787 0.000027169 -0.000059729 19 1 -0.000160534 -0.000004400 -0.000053372 20 1 -0.000131276 -0.000005868 0.000063115 21 6 -0.001331416 -0.000025010 -0.000061514 22 1 -0.000160911 0.000004765 -0.000053758 23 1 -0.000131197 0.000006261 0.000063295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635661 RMS 0.000437261 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 = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016603156 at pt 35 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 = 0.26171 NET REACTION COORDINATE UP TO THIS POINT = 5.28887 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409302 0.671945 0.656092 2 6 0 -2.409193 -0.672060 0.656506 3 6 0 -1.184987 -1.289553 0.040143 4 6 0 -1.185136 1.289225 0.039454 5 1 0 -3.203677 1.315860 1.042601 6 1 0 -3.203469 -1.315856 1.043417 7 1 0 -1.212419 -2.407248 0.055146 8 1 0 -1.212672 2.406926 0.053827 9 6 0 1.334822 -1.142402 0.177854 10 6 0 0.024738 -0.774353 0.835532 11 6 0 0.024527 0.774583 0.835311 12 6 0 1.334614 1.142841 0.177790 13 8 0 2.054492 0.000280 -0.185537 14 1 0 0.003046 -1.184959 1.877327 15 1 0 0.002459 1.185489 1.876977 16 8 0 1.863953 2.210164 -0.084249 17 8 0 1.864350 -2.209614 -0.084253 18 6 0 -1.074471 0.762213 -1.398870 19 1 0 -0.133818 1.152991 -1.866680 20 1 0 -1.935941 1.150941 -1.998163 21 6 0 -1.074542 -0.763326 -1.398483 22 1 0 -0.134021 -1.154441 -1.866274 23 1 0 -1.936168 -1.152283 -1.997404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344006 0.000000 3 C 2.392868 1.503290 0.000000 4 C 1.503283 2.392845 2.578778 0.000000 5 H 1.093181 2.175339 3.445026 2.254223 0.000000 6 H 2.175333 1.093182 2.254223 3.445004 2.631715 7 H 3.357842 2.191981 1.118132 3.696607 4.336094 8 H 2.191986 3.357833 3.696608 1.118133 2.476328 9 C 4.187963 3.803680 2.527856 3.504590 5.233432 10 C 2.836993 2.442649 1.536721 2.521089 3.851562 11 C 2.442576 2.836854 2.521086 1.536726 3.279824 12 C 3.803607 4.187974 3.504837 2.527787 4.623193 13 O 4.591834 4.591902 3.494114 3.493879 5.557645 14 H 3.280081 2.751793 2.190344 3.303201 4.151377 15 H 2.751523 3.279650 3.303002 2.190350 3.315492 16 O 4.601622 5.207274 4.643224 3.187534 5.267868 17 O 5.207264 4.601735 3.187545 4.642902 6.275640 18 C 2.452099 2.839576 2.508528 1.535827 3.286460 19 H 3.431270 3.856762 3.272148 2.181095 4.232550 20 H 2.738353 3.254930 3.267206 2.175939 3.298575 21 C 2.839519 2.452061 1.535825 2.508557 3.849041 22 H 3.856803 3.431256 2.181103 3.272330 4.897625 23 H 3.254644 2.738175 2.175939 3.267078 4.115816 6 7 8 9 10 6 H 0.000000 7 H 2.476307 0.000000 8 H 4.336088 4.814174 0.000000 9 C 4.623351 2.846635 4.370679 0.000000 10 C 3.279903 2.192238 3.501825 1.511397 0.000000 11 C 3.851389 3.501820 2.192241 2.413287 1.548936 12 C 5.233421 4.370990 2.846392 2.285242 2.413303 13 O 5.557760 4.065321 4.064923 1.398463 2.400529 14 H 3.315762 2.508324 4.207702 2.159548 1.120002 15 H 4.150845 4.207465 2.508451 3.175104 2.219478 16 O 6.275604 5.550134 3.086001 3.404170 3.624368 17 O 5.268134 3.086260 5.549736 1.219853 2.508017 18 C 3.849125 3.489796 2.198751 3.452290 2.926064 19 H 4.897614 4.187135 2.534684 3.406736 3.322912 20 H 4.116178 4.171363 2.512226 4.548885 3.947258 21 C 3.286410 2.198756 3.489811 2.904062 2.489852 22 H 4.232478 2.534625 4.187315 2.517162 2.733026 23 H 3.298394 2.512312 4.171206 3.928259 3.466051 11 12 13 14 15 11 C 0.000000 12 C 1.511382 0.000000 13 O 2.400507 1.398455 0.000000 14 H 2.219474 3.174925 3.141438 0.000000 15 H 1.120000 2.159558 3.141580 2.370448 0.000000 16 O 2.507981 1.219853 2.220394 4.340232 2.891630 17 O 3.624359 3.404151 2.220371 2.891741 4.340482 18 C 2.489882 2.904209 3.441385 3.960554 3.474207 19 H 2.732951 2.517192 2.990600 4.416144 3.746278 20 H 3.466071 3.928278 4.531356 4.922958 4.333047 21 C 2.926252 3.452846 3.441684 3.474176 3.960612 22 H 3.323376 3.407725 2.991295 3.746234 4.416540 23 H 3.947329 4.549404 4.531736 4.333031 4.922832 16 17 18 19 20 16 O 0.000000 17 O 4.419778 0.000000 18 C 3.529749 4.381398 0.000000 19 H 2.878500 4.298469 1.120885 0.000000 20 H 4.384542 5.422047 1.119103 1.806914 0.000000 21 C 4.382192 3.529312 1.525538 2.185507 2.183126 22 H 4.299776 2.877929 2.185515 2.307432 2.929009 23 H 5.422833 4.384294 2.183130 2.929137 2.303224 21 22 23 21 C 0.000000 22 H 1.120884 0.000000 23 H 1.119103 1.806913 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): 1.2962564 0.9132342 0.6796871 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0959687930 Hartrees. Integral buffers will 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\exo\exo IRC AM1 NEW.chk" B after Tr= -0.000888 0.000001 -0.000276 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159744497858 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=8.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044920 -0.000001395 0.000179523 2 6 -0.000044066 -0.000002737 0.000178107 3 6 -0.000193604 0.000006190 -0.000189458 4 6 -0.000196249 -0.000006168 -0.000187673 5 1 0.000003298 0.000000538 0.000028393 6 1 0.000003478 -0.000001050 0.000028127 7 1 -0.000015573 0.000001797 -0.000013941 8 1 -0.000016099 -0.000001801 -0.000013606 9 6 0.000292899 0.000019333 -0.000019889 10 6 0.000010972 0.000003778 -0.000489049 11 6 0.000011144 -0.000001318 -0.000489981 12 6 0.000293999 -0.000018230 -0.000022051 13 8 0.000691243 -0.000000209 0.001111190 14 1 -0.000002138 0.000007899 -0.000036341 15 1 -0.000001956 -0.000007552 -0.000036449 16 8 0.000579212 -0.000095613 0.000201015 17 8 0.000574290 0.000093864 0.000204038 18 6 -0.000800547 0.000012313 -0.000196160 19 1 -0.000104241 -0.000004582 -0.000047032 20 1 -0.000069320 -0.000005211 0.000027743 21 6 -0.000798679 -0.000010170 -0.000197039 22 1 -0.000104119 0.000005025 -0.000047114 23 1 -0.000069023 0.000005298 0.000027647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111190 RMS 0.000262243 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 = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015428401 at pt 73 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 = 0.26275 NET REACTION COORDINATE UP TO THIS POINT = 5.55162 # OF POINTS ALONG THE PATH = 42 # 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 -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10932 -5.55162 2 -0.10911 -5.28887 3 -0.10875 -5.02716 4 -0.10812 -4.76527 5 -0.10699 -4.50535 6 -0.10482 -4.24361 7 -0.10102 -3.97926 8 -0.09551 -3.71419 9 -0.08859 -3.44894 10 -0.08062 -3.18365 11 -0.07198 -2.91833 12 -0.06300 -2.65301 13 -0.05396 -2.38770 14 -0.04508 -2.12238 15 -0.03652 -1.85708 16 -0.02841 -1.59178 17 -0.02089 -1.32649 18 -0.01411 -1.06120 19 -0.00830 -0.79592 20 -0.00378 -0.53064 21 -0.00094 -0.26536 22 0.00000 0.00000 23 -0.00079 0.26531 24 -0.00277 0.53053 25 -0.00536 0.79575 26 -0.00816 1.06097 27 -0.01094 1.32619 28 -0.01356 1.59143 29 -0.01599 1.85669 30 -0.01820 2.12197 31 -0.02021 2.38727 32 -0.02203 2.65258 33 -0.02368 2.91789 34 -0.02518 3.18320 35 -0.02654 3.44851 36 -0.02778 3.71382 37 -0.02892 3.97913 38 -0.02997 4.24444 39 -0.03093 4.50975 40 -0.03182 4.77506 41 -0.03265 5.04038 42 -0.03341 5.30569 43 -0.03412 5.57101 -------------------------------------------------------------------------- Total number of points: 42 Total number of gradient calculations: 43 Total number of Hessian calculations: 43 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409302 0.671945 0.656092 2 6 0 -2.409193 -0.672060 0.656506 3 6 0 -1.184987 -1.289553 0.040143 4 6 0 -1.185136 1.289225 0.039454 5 1 0 -3.203677 1.315860 1.042601 6 1 0 -3.203469 -1.315856 1.043417 7 1 0 -1.212419 -2.407248 0.055146 8 1 0 -1.212672 2.406926 0.053827 9 6 0 1.334822 -1.142402 0.177854 10 6 0 0.024738 -0.774353 0.835532 11 6 0 0.024527 0.774583 0.835311 12 6 0 1.334614 1.142841 0.177790 13 8 0 2.054492 0.000280 -0.185537 14 1 0 0.003046 -1.184959 1.877327 15 1 0 0.002459 1.185489 1.876977 16 8 0 1.863953 2.210164 -0.084249 17 8 0 1.864350 -2.209614 -0.084253 18 6 0 -1.074471 0.762213 -1.398870 19 1 0 -0.133818 1.152991 -1.866680 20 1 0 -1.935941 1.150941 -1.998163 21 6 0 -1.074542 -0.763326 -1.398483 22 1 0 -0.134021 -1.154441 -1.866274 23 1 0 -1.936168 -1.152283 -1.997404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344006 0.000000 3 C 2.392868 1.503290 0.000000 4 C 1.503283 2.392845 2.578778 0.000000 5 H 1.093181 2.175339 3.445026 2.254223 0.000000 6 H 2.175333 1.093182 2.254223 3.445004 2.631715 7 H 3.357842 2.191981 1.118132 3.696607 4.336094 8 H 2.191986 3.357833 3.696608 1.118133 2.476328 9 C 4.187963 3.803680 2.527856 3.504590 5.233432 10 C 2.836993 2.442649 1.536721 2.521089 3.851562 11 C 2.442576 2.836854 2.521086 1.536726 3.279824 12 C 3.803607 4.187974 3.504837 2.527787 4.623193 13 O 4.591834 4.591902 3.494114 3.493879 5.557645 14 H 3.280081 2.751793 2.190344 3.303201 4.151377 15 H 2.751523 3.279650 3.303002 2.190350 3.315492 16 O 4.601622 5.207274 4.643224 3.187534 5.267868 17 O 5.207264 4.601735 3.187545 4.642902 6.275640 18 C 2.452099 2.839576 2.508528 1.535827 3.286460 19 H 3.431270 3.856762 3.272148 2.181095 4.232550 20 H 2.738353 3.254930 3.267206 2.175939 3.298575 21 C 2.839519 2.452061 1.535825 2.508557 3.849041 22 H 3.856803 3.431256 2.181103 3.272330 4.897625 23 H 3.254644 2.738175 2.175939 3.267078 4.115816 6 7 8 9 10 6 H 0.000000 7 H 2.476307 0.000000 8 H 4.336088 4.814174 0.000000 9 C 4.623351 2.846635 4.370679 0.000000 10 C 3.279903 2.192238 3.501825 1.511397 0.000000 11 C 3.851389 3.501820 2.192241 2.413287 1.548936 12 C 5.233421 4.370990 2.846392 2.285242 2.413303 13 O 5.557760 4.065321 4.064923 1.398463 2.400529 14 H 3.315762 2.508324 4.207702 2.159548 1.120002 15 H 4.150845 4.207465 2.508451 3.175104 2.219478 16 O 6.275604 5.550134 3.086001 3.404170 3.624368 17 O 5.268134 3.086260 5.549736 1.219853 2.508017 18 C 3.849125 3.489796 2.198751 3.452290 2.926064 19 H 4.897614 4.187135 2.534684 3.406736 3.322912 20 H 4.116178 4.171363 2.512226 4.548885 3.947258 21 C 3.286410 2.198756 3.489811 2.904062 2.489852 22 H 4.232478 2.534625 4.187315 2.517162 2.733026 23 H 3.298394 2.512312 4.171206 3.928259 3.466051 11 12 13 14 15 11 C 0.000000 12 C 1.511382 0.000000 13 O 2.400507 1.398455 0.000000 14 H 2.219474 3.174925 3.141438 0.000000 15 H 1.120000 2.159558 3.141580 2.370448 0.000000 16 O 2.507981 1.219853 2.220394 4.340232 2.891630 17 O 3.624359 3.404151 2.220371 2.891741 4.340482 18 C 2.489882 2.904209 3.441385 3.960554 3.474207 19 H 2.732951 2.517192 2.990600 4.416144 3.746278 20 H 3.466071 3.928278 4.531356 4.922958 4.333047 21 C 2.926252 3.452846 3.441684 3.474176 3.960612 22 H 3.323376 3.407725 2.991295 3.746234 4.416540 23 H 3.947329 4.549404 4.531736 4.333031 4.922832 16 17 18 19 20 16 O 0.000000 17 O 4.419778 0.000000 18 C 3.529749 4.381398 0.000000 19 H 2.878500 4.298469 1.120885 0.000000 20 H 4.384542 5.422047 1.119103 1.806914 0.000000 21 C 4.382192 3.529312 1.525538 2.185507 2.183126 22 H 4.299776 2.877929 2.185515 2.307432 2.929009 23 H 5.422833 4.384294 2.183130 2.929137 2.303224 21 22 23 21 C 0.000000 22 H 1.120884 0.000000 23 H 1.119103 1.806913 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): 1.2962564 0.9132342 0.6796871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59487 -1.48164 -1.45420 -1.37395 -1.21528 Alpha occ. eigenvalues -- -1.21121 -1.17969 -0.97420 -0.90079 -0.87258 Alpha occ. eigenvalues -- -0.84143 -0.79544 -0.69178 -0.68072 -0.66662 Alpha occ. eigenvalues -- -0.66094 -0.63030 -0.59843 -0.58577 -0.56789 Alpha occ. eigenvalues -- -0.55262 -0.54998 -0.53147 -0.51678 -0.51245 Alpha occ. eigenvalues -- -0.50710 -0.48831 -0.46018 -0.44749 -0.44283 Alpha occ. eigenvalues -- -0.43111 -0.42948 -0.41806 -0.38769 Alpha virt. eigenvalues -- 0.00589 0.02029 0.03494 0.05500 0.07905 Alpha virt. eigenvalues -- 0.09006 0.09093 0.10267 0.11294 0.12023 Alpha virt. eigenvalues -- 0.12500 0.12519 0.12764 0.13222 0.13353 Alpha virt. eigenvalues -- 0.13573 0.14496 0.14956 0.15745 0.16083 Alpha virt. eigenvalues -- 0.16083 0.16585 0.16670 0.17953 0.18793 Alpha virt. eigenvalues -- 0.19332 0.21981 0.22386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163013 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068001 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854499 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854501 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 0.877231 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877226 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.694980 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136584 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136602 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694981 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 6.249099 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856954 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856949 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.255345 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.255343 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165542 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 0.902116 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.901184 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.165545 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902108 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901186 Mulliken charges: 1 1 C -0.163013 2 C -0.163017 3 C -0.067995 4 C -0.068001 5 H 0.145501 6 H 0.145499 7 H 0.122769 8 H 0.122774 9 C 0.305020 10 C -0.136584 11 C -0.136602 12 C 0.305019 13 O -0.249099 14 H 0.143046 15 H 0.143051 16 O -0.255345 17 O -0.255343 18 C -0.165542 19 H 0.097884 20 H 0.098816 21 C -0.165545 22 H 0.097892 23 H 0.098814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017512 2 C -0.017518 3 C 0.054774 4 C 0.054772 9 C 0.305020 10 C 0.006462 11 C 0.006450 12 C 0.305019 13 O -0.249099 16 O -0.255345 17 O -0.255343 18 C 0.031158 21 C 0.031162 APT charges: 1 1 C -0.163013 2 C -0.163017 3 C -0.067995 4 C -0.068001 5 H 0.145501 6 H 0.145499 7 H 0.122769 8 H 0.122774 9 C 0.305020 10 C -0.136584 11 C -0.136602 12 C 0.305019 13 O -0.249099 14 H 0.143046 15 H 0.143051 16 O -0.255345 17 O -0.255343 18 C -0.165542 19 H 0.097884 20 H 0.098816 21 C -0.165545 22 H 0.097892 23 H 0.098814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017512 2 C -0.017518 3 C 0.054774 4 C 0.054772 9 C 0.305020 10 C 0.006462 11 C 0.006450 12 C 0.305019 13 O -0.249099 16 O -0.255345 17 O -0.255343 18 C 0.031158 21 C 0.031162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9128 Y= -0.0006 Z= 1.7466 Tot= 5.2140 N-N= 4.760959687930D+02 E-N=-8.537875535738D+02 KE=-4.741733976703D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.895 -0.004 94.435 -9.129 -0.006 39.661 This type of calculation cannot be archived. K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 19:53:53 2015.