Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 896. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxo le_opt631Gd_opt+freqPM6_IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=500,recorrect=never,calcall,phase=(15,17)) pm6 geom=c onnectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=3,57=2,71=1,101=15,102=17,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=500,44=3,71=1,101=15,102=17,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=500,44=3,71=1,101=15,102=17,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ----------------------------------------- diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0943 1.35483 0.10089 H -0.93502 2.42868 0.00789 C -2.02353 0.70299 -0.70259 H -2.6183 1.24796 -1.4287 C -2.0234 -0.70335 -0.70243 H -2.61808 -1.24859 -1.42841 C -1.09403 -1.35482 0.10118 H -0.93459 -2.42868 0.00849 C -0.70307 -0.77028 1.43454 H -1.42176 -1.14197 2.19462 H 0.28833 -1.16007 1.74143 C -0.70308 0.77068 1.43433 H 0.28839 1.16057 1.74089 H -1.42159 1.14258 2.19447 C 0.62821 0.70031 -0.99635 H 0.36793 1.4164 -1.75247 C 0.6282 -0.70052 -0.99616 H 0.36806 -1.41675 -1.75221 O 1.69726 1.16502 -0.19886 O 1.6973 -1.16501 -0.19858 C 2.36137 0.00008 0.359 H 3.40326 0.00006 0.01187 H 2.21863 0.00021 1.44724 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 = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094296 1.354829 0.100886 2 1 0 -0.935020 2.428683 0.007887 3 6 0 -2.023526 0.702993 -0.702586 4 1 0 -2.618298 1.247964 -1.428695 5 6 0 -2.023405 -0.703346 -0.702432 6 1 0 -2.618080 -1.248589 -1.428411 7 6 0 -1.094025 -1.354817 0.101181 8 1 0 -0.934591 -2.428677 0.008487 9 6 0 -0.703068 -0.770280 1.434538 10 1 0 -1.421758 -1.141968 2.194615 11 1 0 0.288330 -1.160069 1.741425 12 6 0 -0.703080 0.770680 1.434327 13 1 0 0.288386 1.160568 1.740887 14 1 0 -1.421592 1.142576 2.194466 15 6 0 0.628208 0.700314 -0.996349 16 1 0 0.367933 1.416398 -1.752471 17 6 0 0.628200 -0.700524 -0.996163 18 1 0 0.368055 -1.416751 -1.752206 19 8 0 1.697259 1.165018 -0.198858 20 8 0 1.697300 -1.165011 -0.198582 21 6 0 2.361373 0.000077 0.359001 22 1 0 3.403261 0.000056 0.011872 23 1 0 2.218625 0.000205 1.447244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089578 0.000000 3 C 1.390657 2.160468 0.000000 4 H 2.161856 2.508244 1.085349 0.000000 5 C 2.396799 3.390979 1.406339 2.165402 0.000000 6 H 3.382078 4.291617 2.165407 2.496553 1.085345 7 C 2.709646 3.787989 2.396789 3.382070 1.390667 8 H 3.788002 4.857360 3.390982 4.291626 2.160483 9 C 2.539247 3.510342 2.912291 3.992433 2.512849 10 H 3.274894 4.215239 3.487088 4.502428 2.991195 11 H 3.305712 4.169038 3.845630 4.929175 3.394871 12 C 1.507430 2.199432 2.512878 3.477464 2.912344 13 H 2.153869 2.471463 3.394830 4.301476 3.845564 14 H 2.129613 2.583012 2.991399 3.817133 3.487352 15 C 2.144606 2.537603 2.667957 3.320639 3.014581 16 H 2.361533 2.412730 2.707449 3.008451 3.363688 17 C 2.897410 3.639191 3.014581 3.810963 2.667826 18 H 3.640615 4.425302 3.363730 4.015429 2.707407 19 O 2.814010 2.927198 3.783048 4.488141 4.193771 20 O 3.772570 4.459414 4.193806 5.095097 3.782941 21 C 3.720702 4.109454 4.566005 5.436010 4.565931 22 H 4.698016 4.971813 5.518568 6.315986 5.518488 23 H 3.824020 4.232580 4.807445 5.764005 4.807381 6 7 8 9 10 6 H 0.000000 7 C 2.161869 0.000000 8 H 2.508270 1.089581 0.000000 9 C 3.477431 1.507439 2.199433 0.000000 10 H 3.816919 2.129596 2.583042 1.110128 0.000000 11 H 4.301501 2.153888 2.471432 1.108596 1.769212 12 C 3.992486 2.539262 3.510342 1.540960 2.180082 13 H 4.929101 3.305580 4.168880 2.192032 2.903814 14 H 4.502720 3.275075 4.215391 2.180088 2.284544 15 C 3.810943 2.897278 3.639041 3.137539 4.216469 16 H 4.015401 3.640464 4.425172 4.010689 5.032665 17 C 3.320474 2.144370 2.537351 2.772264 3.818149 18 H 3.008342 2.361474 2.412658 3.423531 4.342388 19 O 5.095042 3.772381 4.459178 3.489259 4.558417 20 O 4.487981 2.813784 2.926872 2.929959 3.931469 21 C 5.435896 3.720482 4.109146 3.337818 4.357273 22 H 6.315859 4.697791 4.971490 4.413540 5.417508 23 H 5.763904 3.823823 4.232288 3.021605 3.887867 11 12 13 14 15 11 H 0.000000 12 C 2.192030 0.000000 13 H 2.320637 1.108601 0.000000 14 H 2.903662 1.110125 1.769204 0.000000 15 C 3.327454 2.772267 2.796386 3.818190 0.000000 16 H 4.341869 3.423405 3.503616 4.342314 1.073424 17 C 2.796620 3.137520 3.327248 4.216489 1.400838 18 H 3.503955 4.010758 4.341730 5.032813 2.262955 19 O 3.340031 2.929919 2.397406 3.931378 1.412378 20 O 2.397676 3.489286 3.339895 4.558412 2.293213 21 C 2.748553 3.337818 2.748386 4.357185 2.308932 22 H 3.747004 4.413533 3.746829 5.417405 3.034434 23 H 2.271303 3.021615 2.271231 3.887741 2.998454 16 17 18 19 20 16 H 0.000000 17 C 2.262985 0.000000 18 H 2.833149 1.073433 0.000000 19 O 2.060100 2.293214 3.293206 0.000000 20 O 3.293245 1.412395 2.060100 2.330029 0.000000 21 C 3.230802 2.308939 3.230776 1.452357 1.452350 22 H 3.785782 3.034454 3.785735 2.076532 2.076530 23 H 3.958389 2.998451 3.958390 2.082850 2.082847 21 22 23 21 C 0.000000 22 H 1.098194 0.000000 23 H 1.097565 1.861090 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000536 1.0978231 1.0231967 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3662303501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300440279E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080813 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857864 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857452 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258254 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.857445 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862207 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993103 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823248 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993084 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823256 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425836 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425858 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871856 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876213 Mulliken charges: 1 1 C -0.080813 2 H 0.129820 3 C -0.201349 4 H 0.142132 5 C -0.201398 6 H 0.142136 7 C -0.080762 8 H 0.129820 9 C -0.258260 10 H 0.137796 11 H 0.142548 12 C -0.258254 13 H 0.142555 14 H 0.137793 15 C 0.006897 16 H 0.176752 17 C 0.006916 18 H 0.176744 19 O -0.425836 20 O -0.425858 21 C 0.208687 22 H 0.128144 23 H 0.123787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049007 3 C -0.059217 5 C -0.059261 7 C 0.049059 9 C 0.022084 12 C 0.022094 15 C 0.183650 17 C 0.183661 19 O -0.425836 20 O -0.425858 21 C 0.460618 APT charges: 1 1 C -0.080813 2 H 0.129820 3 C -0.201349 4 H 0.142132 5 C -0.201398 6 H 0.142136 7 C -0.080762 8 H 0.129820 9 C -0.258260 10 H 0.137796 11 H 0.142548 12 C -0.258254 13 H 0.142555 14 H 0.137793 15 C 0.006897 16 H 0.176752 17 C 0.006916 18 H 0.176744 19 O -0.425836 20 O -0.425858 21 C 0.208687 22 H 0.128144 23 H 0.123787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049007 3 C -0.059217 5 C -0.059261 7 C 0.049059 9 C 0.022084 12 C 0.022094 15 C 0.183650 17 C 0.183661 19 O -0.425836 20 O -0.425858 21 C 0.460618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0001 Z= 0.2344 Tot= 0.2441 N-N= 3.833662303501D+02 E-N=-6.904662828532D+02 KE=-3.754910970232D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.513 0.004 83.840 10.167 -0.003 46.267 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 -0.000005791 -0.000001223 0.000000658 2 1 0.000001206 -0.000000715 -0.000001375 3 6 -0.000000800 -0.000005217 0.000004990 4 1 0.000002104 -0.000000505 -0.000001348 5 6 -0.000001145 0.000006957 0.000004661 6 1 0.000002064 0.000000410 -0.000001583 7 6 -0.000006421 0.000000841 0.000001376 8 1 0.000000391 0.000000163 -0.000001609 9 6 0.000002293 -0.000001869 0.000000283 10 1 -0.000000406 0.000000681 -0.000000854 11 1 -0.000001077 -0.000001169 0.000000403 12 6 0.000002175 0.000001678 -0.000000944 13 1 -0.000001682 0.000001588 0.000001658 14 1 -0.000001768 -0.000001017 -0.000001569 15 6 0.000002083 0.000016076 -0.000002605 16 1 -0.000001289 -0.000000912 0.000001672 17 6 0.000003550 -0.000016643 -0.000002020 18 1 -0.000000949 0.000000473 0.000001398 19 8 -0.000002707 0.000012190 -0.000005794 20 8 -0.000001966 -0.000011479 -0.000005788 21 6 0.000008512 -0.000000507 0.000005775 22 1 0.000001675 0.000000062 0.000001721 23 1 -0.000000055 0.000000136 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016643 RMS 0.000004345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 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 -1.097203 1.351083 0.113858 2 1 0 -0.954132 2.427799 0.026093 3 6 0 -2.045225 0.697302 -0.685774 4 1 0 -2.645718 1.250626 -1.400929 5 6 0 -2.045105 -0.697651 -0.685621 6 1 0 -2.645501 -1.251246 -1.400643 7 6 0 -1.096929 -1.351065 0.114149 8 1 0 -0.953709 -2.427790 0.026695 9 6 0 -0.723092 -0.770398 1.454836 10 1 0 -1.443535 -1.142784 2.211895 11 1 0 0.268086 -1.159562 1.764626 12 6 0 -0.723104 0.770802 1.454626 13 1 0 0.268144 1.160066 1.764089 14 1 0 -1.443368 1.143395 2.211748 15 6 0 0.594973 0.707501 -0.966916 16 1 0 0.364358 1.409643 -1.747669 17 6 0 0.594962 -0.707705 -0.966725 18 1 0 0.364481 -1.409991 -1.747403 19 8 0 1.677501 1.164673 -0.180011 20 8 0 1.677543 -1.164662 -0.179734 21 6 0 2.340815 0.000079 0.377863 22 1 0 3.382740 0.000059 0.030682 23 1 0 2.198744 0.000208 1.466269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089720 0.000000 3 C 1.401994 2.166070 0.000000 4 H 2.168541 2.506709 1.085453 0.000000 5 C 2.394785 3.386029 1.394952 2.160598 0.000000 6 H 3.385713 4.293213 2.160603 2.501872 1.085449 7 C 2.702148 3.782586 2.394775 3.385706 1.402006 8 H 3.782601 4.855589 3.386033 4.293222 2.166085 9 C 2.537491 3.510434 2.912797 3.992045 2.516857 10 H 3.277358 4.215010 3.484886 4.497350 2.992596 11 H 3.300362 4.169589 3.847572 4.931532 3.401166 12 C 1.508090 2.199936 2.516887 3.475755 2.912851 13 H 2.150331 2.474214 3.401125 4.303038 3.847507 14 H 2.136377 2.581886 2.992802 3.809013 3.485153 15 C 2.108491 2.518972 2.655144 3.314428 3.003929 16 H 2.367462 2.433370 2.727846 3.034151 3.372558 17 C 2.875707 3.635487 3.003925 3.811247 2.655009 18 H 3.636529 4.428618 3.372599 4.032397 2.727804 19 O 2.796443 2.926339 3.785885 4.493134 4.193053 20 O 3.756912 4.458010 4.193088 5.100541 3.785780 21 C 3.703361 4.107827 4.566705 5.439989 4.566631 22 H 4.679966 4.970151 5.519263 6.321055 5.519184 23 H 3.810138 4.231777 4.809210 5.766557 4.809147 6 7 8 9 10 6 H 0.000000 7 C 2.168556 0.000000 8 H 2.506734 1.089724 0.000000 9 C 3.475721 1.508101 2.199936 0.000000 10 H 3.808794 2.136364 2.581911 1.109436 0.000000 11 H 4.303060 2.150352 2.474185 1.108987 1.769174 12 C 3.992099 2.537507 3.510435 1.541200 2.180433 13 H 4.931458 3.300227 4.169433 2.192002 2.904047 14 H 4.497644 3.277540 4.215162 2.180440 2.286179 15 C 3.811231 2.875574 3.635344 3.128316 4.205223 16 H 4.032371 3.636377 4.428495 4.023825 5.045940 17 C 3.314261 2.108245 2.518721 2.757744 3.801103 18 H 3.034046 2.367397 2.433303 3.441835 4.360775 19 O 5.100486 3.756718 4.457778 3.489995 4.559214 20 O 4.492975 2.796213 2.926020 2.930923 3.932110 21 C 5.439876 3.703136 4.107524 3.337818 4.357879 22 H 6.320929 4.679736 4.969834 4.413578 5.418183 23 H 5.766457 3.809937 4.231489 3.021769 3.889547 11 12 13 14 15 11 H 0.000000 12 C 2.192000 0.000000 13 H 2.319628 1.108993 0.000000 14 H 2.903895 1.109433 1.769166 0.000000 15 C 3.324770 2.757752 2.787476 3.801151 0.000000 16 H 4.352735 3.441712 3.521930 4.360705 1.075065 17 C 2.787706 3.128294 3.324564 4.205242 1.415206 18 H 3.522266 4.023890 4.352592 5.046086 2.268493 19 O 3.342175 2.930883 2.401215 3.932021 1.414247 20 O 2.401485 3.490023 3.342038 4.559211 2.301435 21 C 2.750288 3.337818 2.750120 4.357792 2.314484 22 H 3.748646 4.413572 3.748470 5.418080 3.044227 23 H 2.271898 3.021778 2.271824 3.889421 2.998788 16 17 18 19 20 16 H 0.000000 17 C 2.268527 0.000000 18 H 2.819635 1.075075 0.000000 19 O 2.059589 2.301437 3.287802 0.000000 20 O 3.287845 1.414265 2.059589 2.329335 0.000000 21 C 3.226630 2.314493 3.226601 1.451719 1.451711 22 H 3.776253 3.044250 3.776204 2.075707 2.075703 23 H 3.959909 2.998786 3.959908 2.082765 2.082762 21 22 23 21 C 0.000000 22 H 1.098245 0.000000 23 H 1.097639 1.860849 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037554 1.1009658 1.0258732 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5234974600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.036838 0.000005 0.036625 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669719794456E-02 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-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 0.015031128 -0.002744608 -0.005189411 2 1 -0.000065630 -0.000071958 -0.000031455 3 6 -0.002447873 -0.005244107 -0.002764899 4 1 -0.000574424 0.000175095 0.000661805 5 6 -0.002449169 0.005244734 -0.002766500 6 1 -0.000574503 -0.000175158 0.000661713 7 6 0.015033179 0.002745542 -0.005191452 8 1 -0.000066849 0.000071321 -0.000031488 9 6 -0.000558052 -0.000126335 0.000747974 10 1 -0.000129026 -0.000048551 -0.000124686 11 1 -0.000060490 0.000038431 0.000223055 12 6 -0.000558220 0.000126073 0.000747404 13 1 -0.000061025 -0.000037990 0.000224355 14 1 -0.000130370 0.000048115 -0.000125210 15 6 -0.011888401 0.007612000 0.008261924 16 1 0.001242235 -0.000757216 -0.000856744 17 6 -0.011889233 -0.007612114 0.008266404 18 1 0.001242452 0.000756794 -0.000856829 19 8 -0.000109329 -0.000419321 -0.000658013 20 8 -0.000107688 0.000419748 -0.000657599 21 6 -0.000790160 -0.000000720 -0.000460638 22 1 -0.000075852 0.000000067 -0.000052798 23 1 -0.000012700 0.000000155 -0.000026912 ------------------------------------------------------------------- Cartesian Forces: Max 0.015033179 RMS 0.004081962 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 = 0.000015000 at pt 45 Maximum DWI gradient std dev = 0.024158261 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 -1.080366 1.347923 0.107883 2 1 0 -0.955285 2.427441 0.025877 3 6 0 -2.047899 0.691475 -0.688793 4 1 0 -2.653972 1.253429 -1.392298 5 6 0 -2.047781 -0.691823 -0.688642 6 1 0 -2.653755 -1.254047 -1.392012 7 6 0 -1.080091 -1.347904 0.108173 8 1 0 -0.954878 -2.427436 0.026482 9 6 0 -0.723762 -0.770537 1.455711 10 1 0 -1.445220 -1.143472 2.210444 11 1 0 0.267473 -1.158961 1.767679 12 6 0 -0.723776 0.770942 1.455501 13 1 0 0.267521 1.159472 1.767159 14 1 0 -1.445072 1.144076 2.210289 15 6 0 0.581641 0.715723 -0.957413 16 1 0 0.380531 1.401745 -1.761874 17 6 0 0.581628 -0.715928 -0.957218 18 1 0 0.380657 -1.402097 -1.761605 19 8 0 1.677472 1.164334 -0.180551 20 8 0 1.677516 -1.164322 -0.180275 21 6 0 2.339916 0.000079 0.377328 22 1 0 3.381811 0.000059 0.029945 23 1 0 2.198605 0.000209 1.465910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089830 0.000000 3 C 1.414827 2.172127 0.000000 4 H 2.176168 2.505007 1.085374 0.000000 5 C 2.393931 3.381403 1.383297 2.155598 0.000000 6 H 3.390499 4.295178 2.155605 2.507476 1.085371 7 C 2.695826 3.778303 2.393924 3.390493 1.414842 8 H 3.778321 4.854877 3.381407 4.295186 2.172140 9 C 2.536076 3.510711 2.913712 3.991655 2.521403 10 H 3.280385 4.214711 3.483651 4.492880 2.995291 11 H 3.294854 4.170287 3.849587 4.933551 3.407658 12 C 1.508688 2.200321 2.521431 3.473962 2.913764 13 H 2.146045 2.476906 3.407622 4.304198 3.849529 14 H 2.143519 2.580421 2.995484 3.801583 3.483903 15 C 2.072873 2.501795 2.643336 3.308692 2.994541 16 H 2.373418 2.456117 2.748320 3.060522 3.381058 17 C 2.855897 3.634466 2.994537 3.812712 2.643200 18 H 3.632104 4.432289 3.381102 4.049342 2.748281 19 O 2.778951 2.927365 3.789498 4.498630 4.192968 20 O 3.741700 4.458127 4.193004 5.106496 3.789396 21 C 3.686138 4.107792 4.568103 5.444390 4.568031 22 H 4.661956 4.970171 5.520542 6.326482 5.520464 23 H 3.796343 4.232277 4.811796 5.769524 4.811734 6 7 8 9 10 6 H 0.000000 7 C 2.176185 0.000000 8 H 2.505025 1.089836 0.000000 9 C 3.473929 1.508702 2.200324 0.000000 10 H 3.801378 2.143515 2.580444 1.108695 0.000000 11 H 4.304214 2.146064 2.476881 1.109389 1.769067 12 C 3.991707 2.536091 3.510715 1.541479 2.180688 13 H 4.933486 3.294727 4.170146 2.191934 2.904054 14 H 4.493159 3.280559 4.214855 2.180692 2.287548 15 C 3.812696 2.855763 3.634334 3.120291 4.195246 16 H 4.049311 3.631950 4.432173 4.036227 5.058736 17 C 3.308522 2.072622 2.501555 2.743949 3.784838 18 H 3.060420 2.373350 2.456059 3.459730 4.379256 19 O 5.106439 3.741504 4.457907 3.490989 4.560047 20 O 4.498473 2.778723 2.927063 2.932175 3.932868 21 C 5.444276 3.685913 4.107504 3.338096 4.358357 22 H 6.326357 4.661726 4.969870 4.413882 5.418714 23 H 5.769425 3.796143 4.232005 3.022314 3.890989 11 12 13 14 15 11 H 0.000000 12 C 2.191929 0.000000 13 H 2.318433 1.109394 0.000000 14 H 2.903910 1.108694 1.769060 0.000000 15 C 3.322540 2.743961 2.778287 3.784890 0.000000 16 H 4.362080 3.459612 3.539144 4.379190 1.076210 17 C 2.778496 3.120269 3.322352 4.195263 1.431651 18 H 3.539460 4.036290 4.361950 5.058876 2.274264 19 O 3.343860 2.932135 2.404488 3.932786 1.416197 20 O 2.404740 3.491018 3.343740 4.560049 2.310726 21 C 2.751630 3.338098 2.751480 4.358280 2.320607 22 H 3.749953 4.413877 3.749794 5.418622 3.054178 23 H 2.272446 3.022324 2.272383 3.890875 2.999838 16 17 18 19 20 16 H 0.000000 17 C 2.274302 0.000000 18 H 2.803841 1.076223 0.000000 19 O 2.058883 2.310729 3.281467 0.000000 20 O 3.281512 1.416216 2.058880 2.328655 0.000000 21 C 3.221807 2.320616 3.221774 1.451052 1.451042 22 H 3.766034 3.054202 3.765981 2.074756 2.074752 23 H 3.960843 2.999836 3.960839 2.082690 2.082688 21 22 23 21 C 0.000000 22 H 1.098280 0.000000 23 H 1.097715 1.860637 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066525 1.1037398 1.0281572 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6430596115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000089 0.000000 -0.000109 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106368679554E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-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 0.029911324 -0.005832382 -0.011162260 2 1 -0.000148934 -0.000121153 -0.000050867 3 6 -0.004409516 -0.008982401 -0.005137954 4 1 -0.001231983 0.000415277 0.001371030 5 6 -0.004411141 0.008981588 -0.005140199 6 1 -0.001232010 -0.000415093 0.001371220 7 6 0.029913751 0.005834069 -0.011166585 8 1 -0.000150160 0.000120958 -0.000050440 9 6 -0.001103825 -0.000216124 0.001509981 10 1 -0.000277680 -0.000128302 -0.000272211 11 1 -0.000106348 0.000107313 0.000498042 12 6 -0.001105924 0.000215597 0.001511579 13 1 -0.000106761 -0.000107007 0.000498864 14 1 -0.000278506 0.000127752 -0.000272327 15 6 -0.023913901 0.014287637 0.016991948 16 1 0.002386658 -0.001393473 -0.001835451 17 6 -0.023916490 -0.014287023 0.016998964 18 1 0.002386391 0.001393228 -0.001834885 19 8 -0.000163870 -0.000852568 -0.001318750 20 8 -0.000161372 0.000852237 -0.001317861 21 6 -0.001707318 -0.000000243 -0.001016493 22 1 -0.000152269 0.000000034 -0.000120583 23 1 -0.000020117 0.000000079 -0.000054764 ------------------------------------------------------------------- Cartesian Forces: Max 0.029913751 RMS 0.008107908 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 = 0.000015066 at pt 13 Maximum DWI gradient std dev = 0.011051586 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.51541 # 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 -1.063448 1.344615 0.101481 2 1 0 -0.956197 2.426834 0.025564 3 6 0 -2.050331 0.686576 -0.691642 4 1 0 -2.662550 1.256459 -1.383040 5 6 0 -2.050213 -0.686925 -0.691493 6 1 0 -2.662332 -1.257076 -1.382752 7 6 0 -1.063172 -1.344595 0.101768 8 1 0 -0.955796 -2.426831 0.026172 9 6 0 -0.724377 -0.770646 1.456534 10 1 0 -1.447185 -1.144419 2.208459 11 1 0 0.266754 -1.158205 1.771140 12 6 0 -0.724392 0.771050 1.456325 13 1 0 0.266800 1.158718 1.770625 14 1 0 -1.447041 1.145019 2.208304 15 6 0 0.568138 0.723650 -0.947689 16 1 0 0.396016 1.392943 -1.774765 17 6 0 0.568125 -0.723855 -0.947491 18 1 0 0.396138 -1.393297 -1.774492 19 8 0 1.677396 1.163966 -0.181108 20 8 0 1.677441 -1.163955 -0.180831 21 6 0 2.338925 0.000079 0.376741 22 1 0 3.380771 0.000060 0.029081 23 1 0 2.198488 0.000210 1.465531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 C 1.426884 2.177157 0.000000 4 H 2.183735 2.503115 1.085177 0.000000 5 C 2.393673 3.377357 1.373501 2.151728 0.000000 6 H 3.395317 4.297144 2.151735 2.513535 1.085173 7 C 2.689210 3.773715 2.393667 3.395313 1.426900 8 H 3.773734 4.853665 3.377361 4.297151 2.177169 9 C 2.534851 3.510740 2.914844 3.991096 2.525642 10 H 3.283581 4.214255 3.482373 4.487783 2.997110 11 H 3.289576 4.170750 3.851935 4.935613 3.413943 12 C 1.509814 2.200552 2.525671 3.471897 2.914895 13 H 2.142466 2.479733 3.413909 4.305374 3.851879 14 H 2.150741 2.578436 2.997302 3.793103 3.482623 15 C 2.036769 2.484281 2.631219 3.303144 2.985150 16 H 2.377534 2.477619 2.767078 3.086567 3.388712 17 C 2.835655 3.632799 2.985144 3.814263 2.631082 18 H 3.625718 4.434232 3.388753 4.065712 2.767035 19 O 2.761289 2.928030 3.792690 4.504256 4.193014 20 O 3.726271 4.457848 4.193051 5.112654 3.792590 21 C 3.668745 4.107346 4.569277 5.448859 4.569205 22 H 4.643722 4.969763 5.521560 6.332010 5.521483 23 H 3.782629 4.232499 4.814246 5.772539 4.814184 6 7 8 9 10 6 H 0.000000 7 C 2.183752 0.000000 8 H 2.503130 1.090174 0.000000 9 C 3.471862 1.509831 2.200554 0.000000 10 H 3.792898 2.150741 2.578453 1.107948 0.000000 11 H 4.305388 2.142487 2.479709 1.109739 1.768905 12 C 3.991148 2.534867 3.510745 1.541697 2.181091 13 H 4.935551 3.289450 4.170613 2.191696 2.904114 14 H 4.488060 3.283752 4.214396 2.181095 2.289438 15 C 3.814249 2.835519 3.632673 3.111881 4.184792 16 H 4.065682 3.625565 4.434123 4.046936 5.069681 17 C 3.302973 2.036514 2.484046 2.729851 3.768072 18 H 3.086464 2.377458 2.477561 3.476029 4.395871 19 O 5.112596 3.726072 4.457633 3.491864 4.560886 20 O 4.504100 2.761060 2.927737 2.933323 3.933494 21 C 5.448746 3.668517 4.107064 3.338232 4.358864 22 H 6.331885 4.643491 4.969469 4.414052 5.419288 23 H 5.772440 3.782430 4.232232 3.022820 3.892692 11 12 13 14 15 11 H 0.000000 12 C 2.191691 0.000000 13 H 2.316923 1.109744 0.000000 14 H 2.903972 1.107947 1.768899 0.000000 15 C 3.320278 2.729865 2.769354 3.768129 0.000000 16 H 4.370184 3.475918 3.555467 4.395812 1.077791 17 C 2.769556 3.111860 3.320094 4.184809 1.447505 18 H 3.555772 4.046995 4.370053 5.069815 2.279178 19 O 3.345694 2.933285 2.408126 3.933416 1.418443 20 O 2.408373 3.491894 3.345578 4.560890 2.319844 21 C 2.753155 3.338235 2.753009 4.358791 2.326662 22 H 3.751460 4.414048 3.751304 5.419200 3.064077 23 H 2.273085 3.022831 2.273025 3.892581 3.000840 16 17 18 19 20 16 H 0.000000 17 C 2.279218 0.000000 18 H 2.786240 1.077805 0.000000 19 O 2.057695 2.319848 3.274155 0.000000 20 O 3.274202 1.418463 2.057690 2.327921 0.000000 21 C 3.216200 2.326672 3.216165 1.450328 1.450317 22 H 3.755363 3.064103 3.755310 2.073727 2.073723 23 H 3.960825 3.000838 3.960817 2.082615 2.082613 21 22 23 21 C 0.000000 22 H 1.098322 0.000000 23 H 1.097810 1.860426 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097402 1.1066431 1.0304671 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7787576248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168377535571E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.89D-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 0.040965703 -0.008420643 -0.016340360 2 1 -0.000134585 -0.000188658 -0.000091878 3 6 -0.005338454 -0.010199639 -0.006519361 4 1 -0.001748158 0.000625271 0.001981490 5 6 -0.005339989 0.010198139 -0.006521868 6 1 -0.001748143 -0.000625048 0.001981754 7 6 0.040967792 0.008422332 -0.016345762 8 1 -0.000136047 0.000188393 -0.000091300 9 6 -0.001359998 -0.000226897 0.001896024 10 1 -0.000444939 -0.000224773 -0.000489373 11 1 -0.000163644 0.000170263 0.000772936 12 6 -0.001362441 0.000226257 0.001898612 13 1 -0.000163954 -0.000169957 0.000773778 14 1 -0.000445727 0.000224109 -0.000489262 15 6 -0.033038322 0.018548381 0.023827809 16 1 0.003059193 -0.001983227 -0.002306023 17 6 -0.033040425 -0.018546462 0.023836316 18 1 0.003058460 0.001982797 -0.002305123 19 8 -0.000386933 -0.001217901 -0.001844642 20 8 -0.000384200 0.001217334 -0.001843709 21 6 -0.002567205 -0.000000178 -0.001513559 22 1 -0.000223199 0.000000026 -0.000187103 23 1 -0.000024783 0.000000083 -0.000079396 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967792 RMS 0.011082188 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 = 0.000017974 at pt 19 Maximum DWI gradient std dev = 0.006534045 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77309 # 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 -1.046483 1.341046 0.094524 2 1 0 -0.956549 2.425893 0.025008 3 6 0 -2.052392 0.682675 -0.694229 4 1 0 -2.671349 1.259720 -1.373106 5 6 0 -2.052275 -0.683024 -0.694080 6 1 0 -2.671131 -1.260336 -1.372817 7 6 0 -1.046207 -1.341025 0.094809 8 1 0 -0.956156 -2.425891 0.025619 9 6 0 -0.724897 -0.770723 1.457260 10 1 0 -1.449590 -1.145651 2.205688 11 1 0 0.265873 -1.157342 1.775179 12 6 0 -0.724913 0.771127 1.457053 13 1 0 0.265917 1.157855 1.774668 14 1 0 -1.449450 1.146248 2.205534 15 6 0 0.554421 0.731077 -0.937673 16 1 0 0.410367 1.383341 -1.785959 17 6 0 0.554407 -0.731280 -0.937471 18 1 0 0.410486 -1.383698 -1.785681 19 8 0 1.677235 1.163578 -0.181687 20 8 0 1.677280 -1.163567 -0.181410 21 6 0 2.337811 0.000079 0.376090 22 1 0 3.379617 0.000060 0.028105 23 1 0 2.198364 0.000210 1.465121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090786 0.000000 3 C 1.437858 2.181051 0.000000 4 H 2.191059 2.501044 1.084879 0.000000 5 C 2.393820 3.373881 1.365699 2.149089 0.000000 6 H 3.399964 4.299069 2.149095 2.520056 1.084876 7 C 2.682070 3.768631 2.393815 3.399962 1.437875 8 H 3.768650 4.851785 3.373885 4.299076 2.181062 9 C 2.533779 3.510465 2.916079 3.990282 2.529405 10 H 3.286817 4.213595 3.480756 4.481771 2.997651 11 H 3.284634 4.170970 3.854607 4.937728 3.419946 12 C 1.511522 2.200604 2.529434 3.469457 2.916130 13 H 2.139822 2.482671 3.419913 4.306552 3.854552 14 H 2.157936 2.575876 2.997843 3.783197 3.481005 15 C 2.000097 2.466209 2.618603 3.297674 2.975547 16 H 2.379164 2.496994 2.783522 3.111704 3.395096 17 C 2.814676 3.630027 2.975540 3.815673 2.618465 18 H 3.616927 4.434001 3.395134 4.081125 2.783474 19 O 2.743434 2.927965 3.795272 4.509867 4.193058 20 O 3.710540 4.456892 4.193095 5.118890 3.795173 21 C 3.651154 4.106172 4.570056 5.453262 4.569984 22 H 4.625258 4.968603 5.522178 6.337533 5.522101 23 H 3.769007 4.232179 4.816376 5.775466 4.816315 6 7 8 9 10 6 H 0.000000 7 C 2.191077 0.000000 8 H 2.501056 1.090794 0.000000 9 C 3.469422 1.511541 2.200605 0.000000 10 H 3.782990 2.157938 2.575887 1.107201 0.000000 11 H 4.306563 2.139845 2.482647 1.110033 1.768697 12 C 3.990334 2.533796 3.510470 1.541850 2.181662 13 H 4.937668 3.284508 4.170836 2.191318 2.904287 14 H 4.482047 3.286988 4.213734 2.181666 2.291899 15 C 3.815660 2.814540 3.629906 3.102864 4.173594 16 H 4.081097 3.616776 4.433898 4.055526 5.078237 17 C 3.297502 1.999839 2.465978 2.715311 3.750621 18 H 3.111598 2.379079 2.496935 3.490201 4.409941 19 O 5.118832 3.710340 4.456682 3.492551 4.561703 20 O 4.509712 2.743204 2.927680 2.934284 3.933939 21 C 5.453149 3.650925 4.105896 3.338150 4.359419 22 H 6.337407 4.625026 4.968316 4.414026 5.419940 23 H 5.775366 3.768807 4.231918 3.023220 3.894741 11 12 13 14 15 11 H 0.000000 12 C 2.191313 0.000000 13 H 2.315197 1.110038 0.000000 14 H 2.904146 1.107201 1.768690 0.000000 15 C 3.317974 2.715329 2.760827 3.750682 0.000000 16 H 4.376946 3.490100 3.570683 4.409892 1.079717 17 C 2.761023 3.102842 3.317794 4.173612 1.462357 18 H 3.570977 4.055579 4.376811 5.078364 2.283004 19 O 3.347826 2.934246 2.412296 3.933864 1.421015 20 O 2.412540 3.492582 3.347713 4.561709 2.328610 21 C 2.754995 3.338155 2.754852 4.359348 2.332556 22 H 3.753297 4.414023 3.753144 5.419855 3.073898 23 H 2.273892 3.023231 2.273832 3.894632 3.001689 16 17 18 19 20 16 H 0.000000 17 C 2.283047 0.000000 18 H 2.767039 1.079732 0.000000 19 O 2.055952 2.328614 3.265894 0.000000 20 O 3.265944 1.421037 2.055946 2.327145 0.000000 21 C 3.209816 2.332566 3.209779 1.449554 1.449544 22 H 3.744428 3.073924 3.744375 2.072653 2.072648 23 H 3.959736 3.001687 3.959726 2.082541 2.082539 21 22 23 21 C 0.000000 22 H 1.098386 0.000000 23 H 1.097922 1.860208 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132092 1.1097621 1.0328749 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9405558383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000028 0.000000 -0.000029 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245731055472E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047975597 -0.010490563 -0.020497490 2 1 -0.000006994 -0.000291185 -0.000166121 3 6 -0.005240403 -0.009501279 -0.006914976 4 1 -0.002086699 0.000784200 0.002463457 5 6 -0.005241483 0.009499505 -0.006917323 6 1 -0.002086619 -0.000783939 0.002463745 7 6 0.047975926 0.010491507 -0.020502859 8 1 -0.000008614 0.000290912 -0.000165474 9 6 -0.001309816 -0.000175661 0.001886338 10 1 -0.000628546 -0.000326222 -0.000766562 11 1 -0.000233472 0.000215189 0.001036025 12 6 -0.001312477 0.000174892 0.001889774 13 1 -0.000233710 -0.000214885 0.001036944 14 1 -0.000629349 0.000325429 -0.000766309 15 6 -0.039076801 0.020277113 0.028634846 16 1 0.003255805 -0.002449478 -0.002311285 17 6 -0.039077139 -0.020273707 0.028643401 18 1 0.003254638 0.002448856 -0.002310139 19 8 -0.000814252 -0.001495676 -0.002228787 20 8 -0.000811533 0.001494961 -0.002227950 21 6 -0.003344315 -0.000000074 -0.001933429 22 1 -0.000287762 0.000000018 -0.000244534 23 1 -0.000031983 0.000000087 -0.000101291 ------------------------------------------------------------------- Cartesian Forces: Max 0.047975926 RMS 0.012979266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015279 at pt 45 Maximum DWI gradient std dev = 0.004540397 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03076 # 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 -1.029512 1.337226 0.087058 2 1 0 -0.956178 2.424587 0.024153 3 6 0 -2.054064 0.679641 -0.696543 4 1 0 -2.680257 1.263173 -1.362511 5 6 0 -2.053948 -0.679991 -0.696396 6 1 0 -2.680039 -1.263788 -1.362220 7 6 0 -1.029235 -1.337206 0.087341 8 1 0 -0.955792 -2.424586 0.024767 9 6 0 -0.725305 -0.770768 1.457853 10 1 0 -1.452498 -1.147150 2.202023 11 1 0 0.264788 -1.156431 1.779815 12 6 0 -0.725322 0.771172 1.457646 13 1 0 0.264832 1.156946 1.779307 14 1 0 -1.452362 1.147744 2.201869 15 6 0 0.540549 0.737963 -0.927386 16 1 0 0.423247 1.373112 -1.795258 17 6 0 0.540535 -0.738165 -0.927181 18 1 0 0.423360 -1.373471 -1.794975 19 8 0 1.676960 1.163172 -0.182287 20 8 0 1.677006 -1.163161 -0.182009 21 6 0 2.336567 0.000079 0.375380 22 1 0 3.378338 0.000060 0.027024 23 1 0 2.198215 0.000210 1.464674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091644 0.000000 3 C 1.447811 2.183940 0.000000 4 H 2.198111 2.498833 1.084499 0.000000 5 C 2.394250 3.370859 1.359632 2.147524 0.000000 6 H 3.404397 4.300911 2.147530 2.526961 1.084496 7 C 2.674432 3.763032 2.394247 3.404396 1.447829 8 H 3.763050 4.849173 3.370863 4.300917 2.183949 9 C 2.532837 3.509856 2.917312 3.989135 2.532650 10 H 3.290003 4.212690 3.478611 4.474701 2.996799 11 H 3.280086 4.170947 3.857536 4.939836 3.425660 12 C 1.513757 2.200449 2.532680 3.466571 2.917364 13 H 2.138115 2.485627 3.425629 4.307650 3.857483 14 H 2.164979 2.572736 2.996993 3.771718 3.478859 15 C 1.962983 2.447513 2.605515 3.292228 2.965697 16 H 2.378005 2.513697 2.797347 3.135457 3.399886 17 C 2.793023 3.626043 2.965689 3.816853 2.605376 18 H 3.605657 4.431433 3.399920 4.095285 2.797293 19 O 2.725405 2.926979 3.797211 4.515337 4.192998 20 O 3.694533 4.455120 4.193036 5.125078 3.797113 21 C 3.633398 4.104116 4.570390 5.457489 4.570319 22 H 4.606600 4.966525 5.522352 6.342935 5.522276 23 H 3.755484 4.231182 4.818129 5.778195 4.818069 6 7 8 9 10 6 H 0.000000 7 C 2.198129 0.000000 8 H 2.498842 1.091653 0.000000 9 C 3.466535 1.513779 2.200448 0.000000 10 H 3.771510 2.164982 2.572742 1.106463 0.000000 11 H 4.307658 2.138140 2.485604 1.110262 1.768451 12 C 3.989188 2.532855 3.509862 1.541940 2.182393 13 H 4.939778 3.279962 4.170816 2.190842 2.904612 14 H 4.474976 3.290173 4.212826 2.182398 2.294894 15 C 3.816840 2.792887 3.625927 3.093222 4.161620 16 H 4.095259 3.605510 4.431337 4.061788 5.084132 17 C 3.292056 1.962724 2.447287 2.700334 3.732475 18 H 3.135346 2.377912 2.513636 3.501938 4.421092 19 O 5.125019 3.694331 4.454915 3.493002 4.562459 20 O 4.515182 2.725176 2.926701 2.934999 3.934166 21 C 5.457375 3.633169 4.103846 3.337816 4.360019 22 H 6.342810 4.606367 4.966245 4.413767 5.420672 23 H 5.778095 3.755285 4.230926 3.023479 3.897156 11 12 13 14 15 11 H 0.000000 12 C 2.190837 0.000000 13 H 2.313377 1.110267 0.000000 14 H 2.904472 1.106463 1.768445 0.000000 15 C 3.315676 2.700354 2.752772 3.732540 0.000000 16 H 4.382333 3.501847 3.584598 4.421055 1.081839 17 C 2.752964 3.093201 3.315500 4.161640 1.476128 18 H 3.584881 4.061836 4.382195 5.084252 2.285738 19 O 3.350318 2.934963 2.417022 3.934094 1.423871 20 O 2.417262 3.493035 3.350208 4.562466 2.336963 21 C 2.757212 3.337821 2.757071 4.359952 2.338237 22 H 3.755521 4.413765 3.755370 5.420589 3.083577 23 H 2.274923 3.023492 2.274863 3.897050 3.002347 16 17 18 19 20 16 H 0.000000 17 C 2.285783 0.000000 18 H 2.746582 1.081855 0.000000 19 O 2.053667 2.336967 3.256813 0.000000 20 O 3.256864 1.423893 2.053660 2.326333 0.000000 21 C 3.202761 2.338247 3.202723 1.448744 1.448733 22 H 3.733436 3.083603 3.733384 2.071552 2.071547 23 H 3.957591 3.002345 3.957578 2.082466 2.082464 21 22 23 21 C 0.000000 22 H 1.098471 0.000000 23 H 1.098046 1.859981 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171219 1.1131188 1.0354013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1319743178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000010 0.000000 0.000014 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332406019901E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-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 0.052003570 -0.012076758 -0.023659586 2 1 0.000196465 -0.000405557 -0.000262323 3 6 -0.004504677 -0.007973061 -0.006681182 4 1 -0.002280296 0.000896111 0.002837479 5 6 -0.004505245 0.007971289 -0.006683198 6 1 -0.002280152 -0.000895807 0.002837756 7 6 0.052001073 0.012076462 -0.023664005 8 1 0.000194749 0.000405285 -0.000261654 9 6 -0.001064822 -0.000096889 0.001577678 10 1 -0.000816181 -0.000418604 -0.001071988 11 1 -0.000311481 0.000237174 0.001273990 12 6 -0.001067618 0.000095958 0.001581783 13 1 -0.000311666 -0.000236876 0.001275019 14 1 -0.000817037 0.000417686 -0.001071657 15 6 -0.042719696 0.020310675 0.031854935 16 1 0.003110201 -0.002771044 -0.002034278 17 6 -0.042717472 -0.020305671 0.031862514 18 1 0.003108708 0.002770249 -0.002033028 19 8 -0.001399172 -0.001693801 -0.002496740 20 8 -0.001396552 0.001693012 -0.002496069 21 6 -0.004034366 0.000000061 -0.002273084 22 1 -0.000345337 0.000000015 -0.000292166 23 1 -0.000042995 0.000000088 -0.000120196 ------------------------------------------------------------------- Cartesian Forces: Max 0.052003570 RMS 0.014096816 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 = 0.000010986 at pt 45 Maximum DWI gradient std dev = 0.003258063 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28843 # 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 -1.012563 1.333186 0.079146 2 1 0 -0.954977 2.422916 0.022959 3 6 0 -2.055345 0.677319 -0.698590 4 1 0 -2.689181 1.266780 -1.351252 5 6 0 -2.055229 -0.677670 -0.698443 6 1 0 -2.688963 -1.267393 -1.350961 7 6 0 -1.012288 -1.333165 0.079428 8 1 0 -0.954598 -2.422916 0.023575 9 6 0 -0.725594 -0.770785 1.458279 10 1 0 -1.455949 -1.148886 2.197394 11 1 0 0.263463 -1.155531 1.785036 12 6 0 -0.725612 0.771188 1.458073 13 1 0 0.263506 1.156047 1.784533 14 1 0 -1.455816 1.149476 2.197242 15 6 0 0.526590 0.744300 -0.916854 16 1 0 0.434418 1.362445 -1.802621 17 6 0 0.526577 -0.744500 -0.916647 18 1 0 0.434525 -1.362808 -1.802333 19 8 0 1.676548 1.162750 -0.182905 20 8 0 1.676595 -1.162739 -0.182627 21 6 0 2.335185 0.000079 0.374613 22 1 0 3.376925 0.000060 0.025839 23 1 0 2.198025 0.000211 1.464188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092696 0.000000 3 C 1.456856 2.185989 0.000000 4 H 2.204881 2.496511 1.084057 0.000000 5 C 2.394856 3.368175 1.354989 2.146844 0.000000 6 H 3.408597 4.302643 2.146850 2.534173 1.084054 7 C 2.666351 3.756943 2.394855 3.408597 1.456875 8 H 3.756960 4.845832 3.368179 4.302648 2.185997 9 C 2.532005 3.508915 2.918446 3.987582 2.535359 10 H 3.293060 4.211521 3.475777 4.466452 2.994503 11 H 3.275976 4.170707 3.860649 4.941862 3.431086 12 C 1.516451 2.200083 2.535389 3.463167 2.918498 13 H 2.137305 2.488534 3.431057 4.308570 3.860598 14 H 2.171763 2.569045 2.994697 3.758558 3.476025 15 C 1.925563 2.428176 2.592010 3.286772 2.955586 16 H 2.373954 2.527402 2.808417 3.157493 3.402884 17 C 2.770801 3.620827 2.955579 3.817752 2.591872 18 H 3.591992 4.426524 3.402914 4.108010 2.808356 19 O 2.707219 2.924949 3.798500 4.520558 4.192741 20 O 3.678278 4.452455 4.192780 5.131105 3.798403 21 C 3.615507 4.101094 4.570249 5.461446 4.570177 22 H 4.587774 4.963428 5.522051 6.348118 5.521974 23 H 3.742063 4.229429 4.819465 5.780630 4.819405 6 7 8 9 10 6 H 0.000000 7 C 2.204899 0.000000 8 H 2.496518 1.092705 0.000000 9 C 3.463129 1.516474 2.200081 0.000000 10 H 3.758349 2.171767 2.569046 1.105744 0.000000 11 H 4.308574 2.137333 2.488511 1.110421 1.768180 12 C 3.987635 2.532025 3.508921 1.541973 2.183271 13 H 4.941807 3.275852 4.170579 2.190306 2.905116 14 H 4.466727 3.293230 4.211655 2.183276 2.298363 15 C 3.817739 2.770665 3.620716 3.082970 4.148874 16 H 4.107987 3.591850 4.426434 4.065682 5.087278 17 C 3.286600 1.925305 2.427957 2.684939 3.713649 18 H 3.157375 2.373852 2.527337 3.511119 4.429161 19 O 5.131046 3.678077 4.452253 3.493183 4.563115 20 O 4.520403 2.706992 2.924678 2.935423 3.934148 21 C 5.461332 3.615279 4.100829 3.337204 4.360659 22 H 6.347993 4.587543 4.963155 4.413247 5.421476 23 H 5.780530 3.741866 4.229177 3.023577 3.899942 11 12 13 14 15 11 H 0.000000 12 C 2.190302 0.000000 13 H 2.311578 1.110426 0.000000 14 H 2.904977 1.105744 1.768174 0.000000 15 C 3.313428 2.684960 2.745221 3.713717 0.000000 16 H 4.386424 3.511037 3.597150 4.429136 1.084058 17 C 2.745409 3.082951 3.313255 4.148896 1.488801 18 H 3.597422 4.065723 4.386284 5.087393 2.287455 19 O 3.353212 2.935388 2.422302 3.934079 1.426950 20 O 2.422538 3.493217 3.353104 4.563125 2.344866 21 C 2.759848 3.337211 2.759709 4.360594 2.343666 22 H 3.758166 4.413247 3.758017 5.421396 3.093053 23 H 2.276228 3.023590 2.276169 3.899838 3.002786 16 17 18 19 20 16 H 0.000000 17 C 2.287502 0.000000 18 H 2.725253 1.084074 0.000000 19 O 2.050913 2.344870 3.247092 0.000000 20 O 3.247143 1.426972 2.050905 2.325488 0.000000 21 C 3.195200 2.343675 3.195162 1.447906 1.447895 22 H 3.722594 3.093078 3.722545 2.070436 2.070431 23 H 3.954495 3.002783 3.954479 2.082390 2.082388 21 22 23 21 C 0.000000 22 H 1.098575 0.000000 23 H 1.098174 1.859745 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215117 1.1167248 1.0380586 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3549508231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000050 0.000000 0.000055 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424240033909E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053956076 -0.013190512 -0.025876568 2 1 0.000436773 -0.000512953 -0.000367582 3 6 -0.003459711 -0.006324541 -0.006114822 4 1 -0.002365523 0.000968471 0.003127114 5 6 -0.003459900 0.006322922 -0.006116495 6 1 -0.002365325 -0.000968117 0.003127353 7 6 0.053949939 0.013188644 -0.025879289 8 1 0.000435000 0.000512669 -0.000366912 9 6 -0.000725628 -0.000013631 0.001066351 10 1 -0.000996432 -0.000493151 -0.001379146 11 1 -0.000393781 0.000236261 0.001476428 12 6 -0.000728480 0.000012509 0.001070913 13 1 -0.000393931 -0.000235973 0.001477587 14 1 -0.000997369 0.000492128 -0.001378799 15 6 -0.044563657 0.019379641 0.033860646 16 1 0.002750608 -0.002958389 -0.001622539 17 6 -0.044558396 -0.019372979 0.033866534 18 1 0.002748934 0.002957470 -0.001621325 19 8 -0.002090238 -0.001826041 -0.002673971 20 8 -0.002087697 0.001825253 -0.002673500 21 6 -0.004637106 0.000000212 -0.002534551 22 1 -0.000396532 0.000000020 -0.000331363 23 1 -0.000057624 0.000000085 -0.000136066 ------------------------------------------------------------------- Cartesian Forces: Max 0.053956076 RMS 0.014669090 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 = 0.000007963 at pt 45 Maximum DWI gradient std dev = 0.002425620 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54611 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995655 1.328963 0.070866 2 1 0 -0.952896 2.420909 0.021400 3 6 0 -2.056246 0.675554 -0.700382 4 1 0 -2.698054 1.270508 -1.339315 5 6 0 -2.056129 -0.675905 -0.700235 6 1 0 -2.697835 -1.271120 -1.339022 7 6 0 -0.995382 -1.328944 0.071148 8 1 0 -0.952523 -2.420910 0.022019 9 6 0 -0.725764 -0.770776 1.458514 10 1 0 -1.459964 -1.150820 2.191765 11 1 0 0.261865 -1.154694 1.790816 12 6 0 -0.725783 0.771179 1.458310 13 1 0 0.261907 1.155211 1.790317 14 1 0 -1.459835 1.151406 2.191614 15 6 0 0.512611 0.750109 -0.906107 16 1 0 0.443757 1.351514 -1.808133 17 6 0 0.512601 -0.750306 -0.905898 18 1 0 0.443857 -1.351880 -1.807841 19 8 0 1.675976 1.162314 -0.183541 20 8 0 1.676023 -1.162303 -0.183263 21 6 0 2.333661 0.000079 0.373793 22 1 0 3.375368 0.000060 0.024550 23 1 0 2.197780 0.000211 1.463660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093901 0.000000 3 C 1.465135 2.187376 0.000000 4 H 2.211377 2.494102 1.083570 0.000000 5 C 2.395558 3.365729 1.351458 2.146861 0.000000 6 H 3.412570 4.304258 2.146867 2.541628 1.083567 7 C 2.657907 3.750423 2.395558 3.412571 1.465153 8 H 3.750440 4.841819 3.365732 4.304262 2.187382 9 C 2.531267 3.507668 2.919397 3.985550 2.537532 10 H 3.295925 4.210088 3.472132 4.456929 2.990755 11 H 3.272329 4.170300 3.863872 4.943727 3.436229 12 C 1.519525 2.199522 2.537563 3.459174 2.919450 13 H 2.137327 2.491346 3.436202 4.309206 3.863822 14 H 2.178202 2.564849 2.990950 3.743639 3.472380 15 C 1.887966 2.408226 2.578160 3.281289 2.945220 16 H 2.367077 2.537998 2.816744 3.177629 3.404011 17 C 2.748139 3.614439 2.945214 3.818356 2.578024 18 H 3.576123 4.419386 3.404037 4.119228 2.816677 19 O 2.688885 2.921819 3.799149 4.525445 4.192210 20 O 3.661810 4.448877 4.192250 5.136883 3.799053 21 C 3.597505 4.097079 4.569617 5.465061 4.569546 22 H 4.568804 4.959273 5.521254 6.353001 5.521177 23 H 3.728737 4.226895 4.820362 5.782690 4.820302 6 7 8 9 10 6 H 0.000000 7 C 2.211395 0.000000 8 H 2.494106 1.093911 0.000000 9 C 3.459135 1.519549 2.199518 0.000000 10 H 3.743428 2.178206 2.564844 1.105052 0.000000 11 H 4.309207 2.137356 2.491322 1.110508 1.767900 12 C 3.985604 2.531288 3.507674 1.541955 2.184275 13 H 4.943674 3.272207 4.170175 2.189752 2.905818 14 H 4.457204 3.296093 4.210220 2.184280 2.302226 15 C 3.818343 2.748004 3.614332 3.072148 4.135383 16 H 4.119207 3.575985 4.419303 4.067294 5.087732 17 C 3.281119 1.887711 2.408014 2.669160 3.694177 18 H 3.177506 2.366967 2.537930 3.517779 4.434164 19 O 5.136823 3.661609 4.448680 3.493070 4.563637 20 O 4.525290 2.688661 2.921555 2.935525 3.933867 21 C 5.464946 3.597280 4.096820 3.336304 4.361328 22 H 6.352875 4.568575 4.959006 4.412451 5.422341 23 H 5.782590 3.728542 4.226649 3.023501 3.903089 11 12 13 14 15 11 H 0.000000 12 C 2.189747 0.000000 13 H 2.309904 1.110514 0.000000 14 H 2.905681 1.105052 1.767894 0.000000 15 C 3.311274 2.669182 2.738185 3.694246 0.000000 16 H 4.389373 3.517707 3.608386 4.434150 1.086316 17 C 2.738369 3.072132 3.311105 4.135408 1.500415 18 H 3.608647 4.067331 4.389231 5.087841 2.288276 19 O 3.356533 2.935491 2.428118 3.933801 1.430186 20 O 2.428351 3.493106 3.356428 4.563649 2.352306 21 C 2.762932 3.336311 2.762794 4.361266 2.348811 22 H 3.761256 4.412452 3.761109 5.422264 3.102269 23 H 2.277850 3.023515 2.277791 3.902987 3.002987 16 17 18 19 20 16 H 0.000000 17 C 2.288322 0.000000 18 H 2.703394 1.086332 0.000000 19 O 2.047794 2.352309 3.236917 0.000000 20 O 3.236967 1.430207 2.047785 2.324616 0.000000 21 C 3.187306 2.348819 3.187268 1.447053 1.447042 22 H 3.712075 3.102292 3.712028 2.069316 2.069311 23 H 3.950601 3.002983 3.950583 2.082314 2.082312 21 22 23 21 C 0.000000 22 H 1.098692 0.000000 23 H 1.098304 1.859503 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263831 1.1205825 1.0408518 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6099878272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000092 0.000000 0.000093 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518290039613E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-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 0.054381152 -0.013843345 -0.027201819 2 1 0.000684049 -0.000601048 -0.000472142 3 6 -0.002299115 -0.004862259 -0.005389310 4 1 -0.002369770 0.001008214 0.003348650 5 6 -0.002299150 0.004860869 -0.005390687 6 1 -0.002369541 -0.001007805 0.003348832 7 6 0.054370748 0.013839662 -0.027202233 8 1 0.000682239 0.000600732 -0.000471479 9 6 -0.000359706 0.000062102 0.000431383 10 1 -0.001160901 -0.000545666 -0.001669784 11 1 -0.000477120 0.000215478 0.001637917 12 6 -0.000362527 -0.000063437 0.000436163 13 1 -0.000477257 -0.000215204 0.001639217 14 1 -0.001161938 0.000544562 -0.001669482 15 6 -0.044991868 0.017926580 0.034879643 16 1 0.002274854 -0.003031829 -0.001172875 17 6 -0.044983276 -0.017918243 0.034883314 18 1 0.002273150 0.003030854 -0.001171817 19 8 -0.002842150 -0.001902368 -0.002778768 20 8 -0.002839619 0.001901669 -0.002778522 21 6 -0.005154895 0.000000370 -0.002723608 22 1 -0.000442102 0.000000033 -0.000363549 23 1 -0.000075256 0.000000079 -0.000149045 ------------------------------------------------------------------- Cartesian Forces: Max 0.054381152 RMS 0.014829460 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905335 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80379 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978799 1.324603 0.062296 2 1 0 -0.949918 2.418612 0.019466 3 6 0 -2.056779 0.674209 -0.701934 4 1 0 -2.706832 1.274337 -1.326658 5 6 0 -2.056662 -0.674560 -0.701788 6 1 0 -2.706611 -1.274947 -1.326365 7 6 0 -0.978531 -1.324585 0.062578 8 1 0 -0.949551 -2.418615 0.020087 9 6 0 -0.725822 -0.770746 1.458540 10 1 0 -1.464559 -1.152908 2.185109 11 1 0 0.259963 -1.153964 1.797122 12 6 0 -0.725842 0.771148 1.458338 13 1 0 0.260005 1.154482 1.796629 14 1 0 -1.464433 1.153490 2.184959 15 6 0 0.498676 0.755421 -0.895173 16 1 0 0.451236 1.340447 -1.811958 17 6 0 0.498669 -0.755616 -0.894964 18 1 0 0.451331 -1.340817 -1.811662 19 8 0 1.675224 1.161866 -0.184195 20 8 0 1.675272 -1.161855 -0.183917 21 6 0 2.331988 0.000079 0.372925 22 1 0 3.373651 0.000060 0.023152 23 1 0 2.197464 0.000211 1.463089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095228 0.000000 3 C 1.472787 2.188265 0.000000 4 H 2.217615 2.491618 1.083052 0.000000 5 C 2.396302 3.363451 1.348769 2.147413 0.000000 6 H 3.416340 4.305765 2.147418 2.549284 1.083049 7 C 2.649187 3.743554 2.396304 3.416342 1.472805 8 H 3.743570 4.837226 3.363454 4.305769 2.188270 9 C 2.530609 3.506159 2.920101 3.982975 2.539174 10 H 3.298538 4.208398 3.467578 4.446039 2.985561 11 H 3.269166 4.169792 3.867143 4.945353 3.441095 12 C 1.522903 2.198795 2.539206 3.454522 2.920154 13 H 2.138104 2.494042 3.441071 4.309455 3.867096 14 H 2.184220 2.560199 2.985756 3.726877 3.467825 15 C 1.850310 2.387717 2.564037 3.275780 2.934621 16 H 2.357558 2.545542 2.822440 3.195822 3.403276 17 C 2.725174 3.606981 2.934617 3.818679 2.563904 18 H 3.558293 4.410196 3.403298 4.128953 2.822366 19 O 2.670408 2.917577 3.799172 4.529932 4.191341 20 O 3.645159 4.444404 4.191381 5.142346 3.799076 21 C 3.579408 4.092082 4.568484 5.468274 4.568413 22 H 4.549700 4.954054 5.519945 6.357518 5.519869 23 H 3.715492 4.223590 4.820807 5.784306 4.820747 6 7 8 9 10 6 H 0.000000 7 C 2.217632 0.000000 8 H 2.491620 1.095238 0.000000 9 C 3.454482 1.522928 2.198789 0.000000 10 H 3.726666 2.184223 2.560188 1.104392 0.000000 11 H 4.309452 2.138135 2.494017 1.110525 1.767628 12 C 3.983030 2.530631 3.506166 1.541894 2.185381 13 H 4.945304 3.269047 4.169670 2.189214 2.906731 14 H 4.446315 3.298705 4.208528 2.185386 2.306398 15 C 3.818664 2.725042 3.606878 3.060808 4.121183 16 H 4.128934 3.558162 4.410118 4.066787 5.085630 17 C 3.275612 1.850062 2.387514 2.653034 3.674092 18 H 3.195693 2.357444 2.545471 3.522058 4.436228 19 O 5.142285 3.644962 4.444211 3.492648 4.563991 20 O 4.529777 2.670189 2.917321 2.935283 3.933307 21 C 5.468159 3.579187 4.091830 3.335106 4.362013 22 H 6.357392 4.549475 4.953794 4.411367 5.423252 23 H 5.784206 3.715300 4.223349 3.023243 3.906585 11 12 13 14 15 11 H 0.000000 12 C 2.189210 0.000000 13 H 2.308445 1.110531 0.000000 14 H 2.906597 1.104392 1.767622 0.000000 15 C 3.309258 2.653056 2.731668 3.674162 0.000000 16 H 4.391370 3.521995 3.618432 4.436224 1.088577 17 C 2.731847 3.060795 3.309094 4.121211 1.511038 18 H 3.618682 4.066820 4.391228 5.085735 2.288320 19 O 3.360305 2.935250 2.434453 3.933244 1.433510 20 O 2.434683 3.492685 3.360202 4.564005 2.359282 21 C 2.766485 3.335115 2.766350 4.361953 2.353645 22 H 3.764810 4.411369 3.764664 5.423179 3.111169 23 H 2.279826 3.023257 2.279766 3.906487 3.002935 16 17 18 19 20 16 H 0.000000 17 C 2.288364 0.000000 18 H 2.681264 1.088593 0.000000 19 O 2.044419 2.359282 3.226450 0.000000 20 O 3.226499 1.433531 2.044409 2.323720 0.000000 21 C 3.179234 2.353651 3.179196 1.446192 1.446181 22 H 3.701996 3.111190 3.701951 2.068197 2.068191 23 H 3.946071 3.002930 3.946052 2.082239 2.082237 21 22 23 21 C 0.000000 22 H 1.098819 0.000000 23 H 1.098433 1.859256 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317223 1.1246915 1.0437819 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8967948026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612259341324E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-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 0.053564574 -0.014042045 -0.027675938 2 1 0.000916936 -0.000662154 -0.000568593 3 6 -0.001126482 -0.003668992 -0.004594147 4 1 -0.002311815 0.001020834 0.003510922 5 6 -0.001126631 0.003667860 -0.004595281 6 1 -0.002311580 -0.001020359 0.003511032 7 6 0.053549442 0.014036378 -0.027673562 8 1 0.000915092 0.000661775 -0.000567935 9 6 -0.000010014 0.000124909 -0.000264464 10 1 -0.001303785 -0.000574674 -0.001930871 11 1 -0.000558672 0.000178943 0.001756292 12 6 -0.000012709 -0.000126475 -0.000259707 13 1 -0.000558814 -0.000178685 0.001757734 14 1 -0.001304936 0.000573519 -0.001930677 15 6 -0.044222450 0.016187037 0.035026049 16 1 0.001753794 -0.003013165 -0.000744143 17 6 -0.044210381 -0.016177062 0.035027098 18 1 0.001752200 0.003012215 -0.000743332 19 8 -0.003614515 -0.001928287 -0.002822279 20 8 -0.003611896 0.001927770 -0.002822272 21 6 -0.005589778 0.000000534 -0.002846947 22 1 -0.000482357 0.000000055 -0.000389673 23 1 -0.000095222 0.000000070 -0.000159307 ------------------------------------------------------------------- Cartesian Forces: Max 0.053564574 RMS 0.014643499 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= -0.0010590389 Current lowest Hessian eigenvalue = 0.0006211545 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579572 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06148 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962001 1.320151 0.053510 2 1 0 -0.946042 2.416082 0.017147 3 6 0 -2.056955 0.673177 -0.703263 4 1 0 -2.715495 1.278259 -1.313209 5 6 0 -2.056838 -0.673529 -0.703117 6 1 0 -2.715274 -1.278868 -1.312916 7 6 0 -0.961738 -1.320135 0.053794 8 1 0 -0.945682 -2.416086 0.017771 9 6 0 -0.725776 -0.770697 1.458342 10 1 0 -1.469757 -1.155111 2.177389 11 1 0 0.257721 -1.153380 1.803941 12 6 0 -0.725796 0.771099 1.458141 13 1 0 0.257762 1.153899 1.803453 14 1 0 -1.469636 1.155688 2.177239 15 6 0 0.484844 0.760272 -0.884080 16 1 0 0.456905 1.329320 -1.814298 17 6 0 0.484841 -0.760464 -0.883871 18 1 0 0.456994 -1.329693 -1.813999 19 8 0 1.674272 1.161407 -0.184868 20 8 0 1.674321 -1.161396 -0.184590 21 6 0 2.330151 0.000079 0.372007 22 1 0 3.371753 0.000060 0.021634 23 1 0 2.197061 0.000212 1.462472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096649 0.000000 3 C 1.479934 2.188798 0.000000 4 H 2.223604 2.489067 1.082513 0.000000 5 C 2.397063 3.361300 1.346705 2.148375 0.000000 6 H 3.419939 4.307192 2.148380 2.557126 1.082510 7 C 2.640287 3.736430 2.397067 3.419943 1.479952 8 H 3.736444 4.832168 3.361304 4.307195 2.188802 9 C 2.530020 3.504442 2.920504 3.979786 2.540290 10 H 3.300848 4.206463 3.462021 4.433669 2.978909 11 H 3.266510 4.169260 3.870414 4.946666 3.445690 12 C 1.526512 2.197940 2.540322 3.449129 2.920557 13 H 2.139570 2.496625 3.445669 4.309212 3.870369 14 H 2.189741 2.555140 2.979103 3.708156 3.462267 15 C 1.812705 2.366717 2.549710 3.270264 2.923813 16 H 2.345653 2.550197 2.825670 3.212136 3.400740 17 C 2.702036 3.598569 2.923811 3.818753 2.549581 18 H 3.538759 4.399140 3.400759 4.137256 2.825591 19 O 2.651784 2.912226 3.798573 4.533967 4.190078 20 O 3.628356 4.439070 4.190119 5.147444 3.798478 21 C 3.561221 4.086127 4.566833 5.471037 4.566762 22 H 4.530462 4.947780 5.518100 6.361618 5.518024 23 H 3.702308 4.219536 4.820782 5.785414 4.820722 6 7 8 9 10 6 H 0.000000 7 C 2.223620 0.000000 8 H 2.489066 1.096660 0.000000 9 C 3.449088 1.526537 2.197933 0.000000 10 H 3.707945 2.189742 2.555125 1.103771 0.000000 11 H 4.309204 2.139603 2.496600 1.110473 1.767384 12 C 3.979841 2.530043 3.504449 1.541795 2.186567 13 H 4.946620 3.266395 4.169141 2.188725 2.907865 14 H 4.433944 3.301013 4.206591 2.186573 2.310799 15 C 3.818736 2.701907 3.598471 3.049001 4.106306 16 H 4.137238 3.538633 4.399067 4.064354 5.081140 17 C 3.270100 1.812467 2.366525 2.636600 3.653424 18 H 3.212001 2.345537 2.550124 3.524150 4.435541 19 O 5.147382 3.628162 4.438883 3.491904 4.564146 20 O 4.533813 2.651571 2.911977 2.934678 3.932455 21 C 5.470922 3.561006 4.085881 3.333603 4.362702 22 H 6.361492 4.530243 4.947527 4.409982 5.424197 23 H 5.785314 3.702121 4.219300 3.022796 3.910426 11 12 13 14 15 11 H 0.000000 12 C 2.188722 0.000000 13 H 2.307279 1.110479 0.000000 14 H 2.907733 1.103770 1.767377 0.000000 15 C 3.307432 2.636620 2.725682 3.653494 0.000000 16 H 4.392622 3.524096 3.627472 4.435547 1.090826 17 C 2.725858 3.048991 3.307274 4.106339 1.520736 18 H 3.627711 4.064384 4.392480 5.081241 2.287680 19 O 3.364553 2.934646 2.441306 3.932396 1.436853 20 O 2.441531 3.491943 3.364453 4.564163 2.365788 21 C 2.770536 3.333613 2.770403 4.362646 2.358137 22 H 3.768851 4.409985 3.768708 5.424127 3.119693 23 H 2.282195 3.022810 2.282136 3.910331 3.002613 16 17 18 19 20 16 H 0.000000 17 C 2.287722 0.000000 18 H 2.659012 1.090841 0.000000 19 O 2.040887 2.365785 3.215807 0.000000 20 O 3.215854 1.436872 2.040878 2.322804 0.000000 21 C 3.171098 2.358140 3.171062 1.445327 1.445317 22 H 3.692414 3.119711 3.692372 2.067078 2.067072 23 H 3.941052 3.002607 3.941033 2.082165 2.082163 21 22 23 21 C 0.000000 22 H 1.098952 0.000000 23 H 1.098556 1.859009 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9375077 1.1290533 1.0468500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2148719748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000178 0.000000 0.000154 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704139738859E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-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 0.051627946 -0.013783274 -0.027318757 2 1 0.001120223 -0.000691154 -0.000650844 3 6 0.000002158 -0.002731314 -0.003771744 4 1 -0.002204125 0.001009967 0.003616881 5 6 0.000001620 0.002730442 -0.003772662 6 1 -0.002203921 -0.001009415 0.003616905 7 6 0.051607833 0.013775525 -0.027313270 8 1 0.001118345 0.000690690 -0.000650181 9 6 0.000294504 0.000172263 -0.000970274 10 1 -0.001420594 -0.000579744 -0.002152247 11 1 -0.000635957 0.000130852 0.001830689 12 6 0.000292033 -0.000174075 -0.000965789 13 1 -0.000636126 -0.000130613 0.001832268 14 1 -0.001421863 0.000578569 -0.002152222 15 6 -0.042360840 0.014273830 0.034335589 16 1 0.001237929 -0.002921594 -0.000370706 17 6 -0.042345306 -0.014262323 0.034333740 18 1 0.001236557 0.002920744 -0.000370205 19 8 -0.004369073 -0.001905665 -0.002809883 20 8 -0.004366275 0.001905431 -0.002810138 21 6 -0.005941072 0.000000715 -0.002910060 22 1 -0.000517090 0.000000087 -0.000410113 23 1 -0.000116906 0.000000057 -0.000166976 ------------------------------------------------------------------- Cartesian Forces: Max 0.051627946 RMS 0.014136206 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 = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387411 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31918 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945262 1.315660 0.044578 2 1 0 -0.941261 2.413382 0.014434 3 6 0 -2.056773 0.672377 -0.704375 4 1 0 -2.724048 1.282279 -1.298845 5 6 0 -2.056657 -0.672729 -0.704229 6 1 0 -2.723826 -1.282885 -1.298552 7 6 0 -0.945007 -1.315647 0.044864 8 1 0 -0.940909 -2.413389 0.015060 9 6 0 -0.725637 -0.770633 1.457903 10 1 0 -1.475604 -1.157389 2.168540 11 1 0 0.255088 -1.152979 1.811281 12 6 0 -0.725658 0.771034 1.457703 13 1 0 0.255128 1.153499 1.810799 14 1 0 -1.475488 1.157962 2.168391 15 6 0 0.471174 0.764688 -0.872853 16 1 0 0.460856 1.318147 -1.815372 17 6 0 0.471177 -0.764875 -0.872645 18 1 0 0.460940 -1.318523 -1.815071 19 8 0 1.673094 1.160940 -0.185561 20 8 0 1.673143 -1.160929 -0.185283 21 6 0 2.328128 0.000079 0.371037 22 1 0 3.369644 0.000061 0.019978 23 1 0 2.196551 0.000212 1.461802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098143 0.000000 3 C 1.486674 2.189098 0.000000 4 H 2.229345 2.486448 1.081957 0.000000 5 C 2.397832 3.359266 1.345106 2.149660 0.000000 6 H 3.423409 4.308580 2.149665 2.565165 1.081955 7 C 2.631306 3.729155 2.397837 3.423414 1.486690 8 H 3.729168 4.826771 3.359269 4.308584 2.189101 9 C 2.529494 3.502577 2.920556 3.975897 2.540868 10 H 3.302794 4.204296 3.455350 4.419656 2.970744 11 H 3.264392 4.168793 3.873648 4.947587 3.450013 12 C 1.530283 2.197002 2.540902 3.442891 2.920609 13 H 2.141675 2.499116 3.449995 4.308360 3.873606 14 H 2.194673 2.549708 2.970937 3.687287 3.455594 15 C 1.775258 2.345303 2.535236 3.264784 2.912822 16 H 2.331649 2.552187 2.826621 3.226716 3.396483 17 C 2.678848 3.589319 2.912824 3.818632 2.535113 18 H 3.517758 4.386385 3.396500 4.144251 2.826538 19 O 2.633000 2.905764 3.797337 4.537509 4.188365 20 O 3.611423 4.432911 4.188406 5.152143 3.797243 21 C 3.542938 4.079228 4.564631 5.473302 4.564560 22 H 4.511078 4.940451 5.515678 6.365255 5.515602 23 H 3.689162 4.214752 4.820259 5.785946 4.820199 6 7 8 9 10 6 H 0.000000 7 C 2.229359 0.000000 8 H 2.486445 1.098154 0.000000 9 C 3.442849 1.530308 2.196995 0.000000 10 H 3.687078 2.194671 2.549689 1.103194 0.000000 11 H 4.308348 2.141708 2.499090 1.110353 1.767186 12 C 3.975954 2.529519 3.502585 1.541666 2.187812 13 H 4.947545 3.264281 4.168677 2.188314 2.909229 14 H 4.419930 3.302956 4.204421 2.187818 2.315351 15 C 3.818613 2.678724 3.589225 3.036772 4.090770 16 H 4.144234 3.517641 4.386318 4.060184 5.074418 17 C 3.264625 1.775035 2.345124 2.619895 3.632194 18 H 3.226577 2.331534 2.552115 3.524274 4.432305 19 O 5.152081 3.611236 4.432729 3.490824 4.564071 20 O 4.537354 2.632796 2.905523 2.933690 3.931298 21 C 5.473187 3.542730 4.078989 3.331780 4.363385 22 H 6.365128 4.510867 4.940206 4.408279 5.425167 23 H 5.785846 3.688981 4.214521 3.022151 3.914619 11 12 13 14 15 11 H 0.000000 12 C 2.188311 0.000000 13 H 2.306478 1.110359 0.000000 14 H 2.909101 1.103193 1.767180 0.000000 15 C 3.305860 2.619912 2.720264 3.632261 0.000000 16 H 4.393337 3.524226 3.635732 4.432319 1.093054 17 C 2.720437 3.036767 3.305709 4.090808 1.529563 18 H 3.635960 4.060212 4.393198 5.074515 2.286405 19 O 3.369323 2.933659 2.448701 3.931243 1.440138 20 O 2.448920 3.490864 3.369227 4.564090 2.371810 21 C 2.775130 3.331790 2.774999 4.363333 2.362238 22 H 3.773424 4.408283 3.773284 5.425101 3.127768 23 H 2.285009 3.022167 2.284950 3.914528 3.001993 16 17 18 19 20 16 H 0.000000 17 C 2.286443 0.000000 18 H 2.636671 1.093068 0.000000 19 O 2.037283 2.371804 3.205052 0.000000 20 O 3.205098 1.440156 2.037273 2.321869 0.000000 21 C 3.162972 2.362238 3.162938 1.444461 1.444451 22 H 3.683329 3.127781 3.683291 2.065955 2.065949 23 H 3.935665 3.001985 3.935646 2.082091 2.082089 21 22 23 21 C 0.000000 22 H 1.099089 0.000000 23 H 1.098672 1.858764 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437166 1.1336758 1.0500594 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5639583186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791997407812E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-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 0.048592218 -0.013052149 -0.026129238 2 1 0.001282455 -0.000684426 -0.000713473 3 6 0.001052674 -0.002004229 -0.002938863 4 1 -0.002054736 0.000977227 0.003664595 5 6 0.001051473 0.002003610 -0.002939563 6 1 -0.002054608 -0.000976590 0.003664522 7 6 0.048567198 0.013042326 -0.026120543 8 1 0.001280535 0.000683861 -0.000712792 9 6 0.000531494 0.000202460 -0.001642989 10 1 -0.001507298 -0.000560605 -0.002324132 11 1 -0.000706583 0.000075093 0.001860388 12 6 0.000529348 -0.000204538 -0.001639015 13 1 -0.000706798 -0.000074873 0.001862091 14 1 -0.001508685 0.000559447 -0.002324340 15 6 -0.039437011 0.012231333 0.032789635 16 1 0.000763038 -0.002771829 -0.000071958 17 6 -0.039418272 -0.012218501 0.032784782 18 1 0.000761961 0.002771143 -0.000071793 19 8 -0.005066624 -0.001833124 -0.002742165 20 8 -0.005063567 0.001833278 -0.002742714 21 6 -0.006202946 0.000000920 -0.002915823 22 1 -0.000545468 0.000000126 -0.000424605 23 1 -0.000139797 0.000000040 -0.000172008 ------------------------------------------------------------------- Cartesian Forces: Max 0.048592218 RMS 0.013308202 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307882 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57687 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928582 1.311187 0.035565 2 1 0 -0.935545 2.410586 0.011307 3 6 0 -2.056218 0.671751 -0.705267 4 1 0 -2.732523 1.286416 -1.283372 5 6 0 -2.056103 -0.672103 -0.705121 6 1 0 -2.732301 -1.287020 -1.283079 7 6 0 -0.928336 -1.311178 0.035854 8 1 0 -0.935202 -2.410596 0.011936 9 6 0 -0.725417 -0.770556 1.457202 10 1 0 -1.482186 -1.159703 2.158448 11 1 0 0.251987 -1.152798 1.819189 12 6 0 -0.725439 0.770956 1.457004 13 1 0 0.252027 1.153319 1.818715 14 1 0 -1.482077 1.160271 2.158297 15 6 0 0.457738 0.768677 -0.861518 16 1 0 0.463205 1.306887 -1.815402 17 6 0 0.457748 -0.768860 -0.861313 18 1 0 0.463286 -1.307265 -1.815102 19 8 0 1.671655 1.160466 -0.186279 20 8 0 1.671705 -1.160455 -0.186001 21 6 0 2.325882 0.000080 0.370004 22 1 0 3.367277 0.000061 0.018152 23 1 0 2.195905 0.000212 1.461068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099689 0.000000 3 C 1.493075 2.189277 0.000000 4 H 2.234818 2.483763 1.081391 0.000000 5 C 2.398616 3.357364 1.343854 2.151213 0.000000 6 H 3.426792 4.309995 2.151218 2.573436 1.081389 7 C 2.622365 3.721852 2.398621 3.426798 1.493090 8 H 3.721864 4.821182 3.357368 4.309998 2.189280 9 C 2.529028 3.500633 2.920197 3.971190 2.540877 10 H 3.304302 4.201904 3.447405 4.403744 2.960940 11 H 3.262864 4.168499 3.876812 4.948025 3.454054 12 C 1.534146 2.196035 2.540911 3.435657 2.920252 13 H 2.144384 2.501554 3.454039 4.306761 3.876774 14 H 2.198892 2.543924 2.961130 3.663961 3.447646 15 C 1.738091 2.323559 2.520671 3.259414 2.901672 16 H 2.315852 2.551768 2.825472 3.239777 3.390581 17 C 2.655729 3.579331 2.901678 3.818393 2.520556 18 H 3.495505 4.372061 3.390596 4.150074 2.825386 19 O 2.614032 2.898161 3.795422 4.540514 4.186130 20 O 3.594384 4.425949 4.186171 5.156416 3.795329 21 C 3.524541 4.071377 4.561815 5.475014 4.561745 22 H 4.491521 4.932034 5.512604 6.368378 5.512529 23 H 3.676021 4.209239 4.819183 5.785816 4.819123 6 7 8 9 10 6 H 0.000000 7 C 2.234828 0.000000 8 H 2.483758 1.099699 0.000000 9 C 3.435616 1.534170 2.196027 0.000000 10 H 3.663756 2.198886 2.543902 1.102670 0.000000 11 H 4.306746 2.144418 2.501527 1.110164 1.767060 12 C 3.971248 2.529054 3.500642 1.541512 2.189095 13 H 4.947989 3.262759 4.168387 2.188009 2.910839 14 H 4.404017 3.304459 4.202027 2.189101 2.319974 15 C 3.818370 2.655612 3.579242 3.024162 4.074574 16 H 4.150058 3.495397 4.372000 4.054446 5.065580 17 C 3.259262 1.737886 2.323396 2.602959 3.610410 18 H 3.239635 2.315743 2.551700 3.522647 4.426707 19 O 5.156354 3.594206 4.425773 3.489388 4.563731 20 O 4.540360 2.613839 2.897929 2.932292 3.929819 21 C 5.474900 3.524343 4.071147 3.329611 4.364059 22 H 6.368252 4.491320 4.931798 4.406230 5.426160 23 H 5.785717 3.675848 4.209015 3.021295 3.919196 11 12 13 14 15 11 H 0.000000 12 C 2.188006 0.000000 13 H 2.306117 1.110169 0.000000 14 H 2.910715 1.102669 1.767054 0.000000 15 C 3.304632 2.602971 2.715496 3.610473 0.000000 16 H 4.393736 3.522604 3.643486 4.426726 1.095260 17 C 2.715665 3.024162 3.304488 4.074618 1.537536 18 H 3.643704 4.054472 4.393601 5.065676 2.284488 19 O 3.374692 2.932261 2.456704 3.929766 1.443275 20 O 2.456918 3.489429 3.374600 4.563753 2.377307 21 C 2.780343 3.329622 2.780216 4.364011 2.365872 22 H 3.778604 4.406234 3.778467 5.426098 3.135285 23 H 2.288340 3.021310 2.288281 3.919109 3.001028 16 17 18 19 20 16 H 0.000000 17 C 2.284522 0.000000 18 H 2.614152 1.095274 0.000000 19 O 2.033675 2.377296 3.194200 0.000000 20 O 3.194244 1.443290 2.033667 2.320921 0.000000 21 C 3.154887 2.365868 3.154854 1.443592 1.443582 22 H 3.674691 3.135292 3.674655 2.064816 2.064810 23 H 3.930000 3.001018 3.929981 2.082012 2.082010 21 22 23 21 C 0.000000 22 H 1.099228 0.000000 23 H 1.098779 1.858526 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503309 1.1385777 1.0534192 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9444026756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873847836249E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-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 0.044418007 -0.011824658 -0.024090347 2 1 0.001393947 -0.000639077 -0.000751183 3 6 0.001997772 -0.001439079 -0.002097845 4 1 -0.001868395 0.000921842 0.003647349 5 6 0.001995633 0.001438693 -0.002098311 6 1 -0.001868389 -0.000921107 0.003647181 7 6 0.044388618 0.011812954 -0.024078645 8 1 0.001391985 0.000638402 -0.000750477 9 6 0.000679782 0.000213235 -0.002243063 10 1 -0.001559312 -0.000516464 -0.002435205 11 1 -0.000768033 0.000015278 0.001843725 12 6 0.000678060 -0.000215592 -0.002239825 13 1 -0.000768313 -0.000015078 0.001845530 14 1 -0.001560808 0.000515358 -0.002435703 15 6 -0.035433362 0.010069023 0.030331097 16 1 0.000354595 -0.002573149 0.000141645 17 6 -0.035412099 -0.010055272 0.030323420 18 1 0.000353858 0.002572686 0.000141475 19 8 -0.005662946 -0.001705693 -0.002615279 20 8 -0.005659559 0.001706346 -0.002616147 21 6 -0.006361706 0.000001153 -0.002863111 22 1 -0.000565869 0.000000175 -0.000432149 23 1 -0.000163466 0.000000023 -0.000174133 ------------------------------------------------------------------- Cartesian Forces: Max 0.044418007 RMS 0.012145870 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351459 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83457 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911962 1.306812 0.026541 2 1 0 -0.928816 2.407785 0.007729 3 6 0 -2.055251 0.671256 -0.705918 4 1 0 -2.740985 1.290702 -1.266475 5 6 0 -2.055136 -0.671609 -0.705773 6 1 0 -2.740763 -1.291302 -1.266184 7 6 0 -0.911729 -1.306808 0.026835 8 1 0 -0.928481 -2.407798 0.008362 9 6 0 -0.725137 -0.770471 1.456205 10 1 0 -1.489658 -1.162005 2.146913 11 1 0 0.248295 -1.152887 1.827775 12 6 0 -0.725159 0.770870 1.456008 13 1 0 0.248333 1.153409 1.827309 14 1 0 -1.489556 1.162568 2.146758 15 6 0 0.444632 0.772225 -0.850110 16 1 0 0.464075 1.295428 -1.814616 17 6 0 0.444651 -0.772402 -0.849908 18 1 0 0.464153 -1.295808 -1.814317 19 8 0 1.669902 1.159987 -0.187027 20 8 0 1.669954 -1.159976 -0.186750 21 6 0 2.323351 0.000080 0.368891 22 1 0 3.364579 0.000062 0.016111 23 1 0 2.195074 0.000212 1.460251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101263 0.000000 3 C 1.499179 2.189448 0.000000 4 H 2.239972 2.481014 1.080818 0.000000 5 C 2.399433 3.355644 1.342865 2.153007 0.000000 6 H 3.430137 4.311525 2.153011 2.582004 1.080816 7 C 2.613619 3.714681 2.399439 3.430144 1.499191 8 H 3.714691 4.815583 3.355649 4.311528 2.189450 9 C 2.528626 3.498697 2.919342 3.965484 2.540241 10 H 3.305264 4.199292 3.437934 4.385522 2.949249 11 H 3.262018 4.168518 3.879874 4.947859 3.457787 12 C 1.538020 2.195103 2.540274 3.427199 2.919398 13 H 2.147693 2.503999 3.457776 4.304228 3.879841 14 H 2.202213 2.537802 2.949434 3.637672 3.438171 15 C 1.701367 2.301587 2.506073 3.254279 2.890386 16 H 2.298579 2.549201 2.822376 3.251598 3.383075 17 C 2.632811 3.568690 2.890397 3.818142 2.505968 18 H 3.472187 4.356239 3.383088 4.154885 2.822289 19 O 2.594840 2.889337 3.792740 4.542931 4.183271 20 O 3.577265 4.418183 4.183312 5.160233 3.792649 21 C 3.505995 4.062520 4.558273 5.476096 4.558204 22 H 4.471746 4.922442 5.508755 6.370925 5.508682 23 H 3.662841 4.202965 4.817453 5.784901 4.817395 6 7 8 9 10 6 H 0.000000 7 C 2.239979 0.000000 8 H 2.481007 1.101273 0.000000 9 C 3.427159 1.538042 2.195095 0.000000 10 H 3.637473 2.202203 2.537778 1.102211 0.000000 11 H 4.304208 2.147727 2.503970 1.109899 1.767035 12 C 3.965544 2.528653 3.498707 1.541341 2.190391 13 H 4.947829 3.261919 4.168412 2.187847 2.912714 14 H 4.385792 3.305416 4.199412 2.190398 2.324574 15 C 3.818115 2.632703 3.568608 3.011206 4.057693 16 H 4.154869 3.472090 4.356185 4.047275 5.054677 17 C 3.254137 1.701186 2.301443 2.585840 3.588075 18 H 3.251455 2.298480 2.549139 3.519475 4.418893 19 O 5.160171 3.577098 4.418016 3.487563 4.563085 20 O 4.542779 2.594660 2.889116 2.930439 3.927993 21 C 5.475983 3.505809 4.062299 3.327053 4.364727 22 H 6.370801 4.471558 4.922217 4.403790 5.427185 23 H 5.784803 3.662677 4.202748 3.020198 3.924220 11 12 13 14 15 11 H 0.000000 12 C 2.187845 0.000000 13 H 2.306296 1.109905 0.000000 14 H 2.912596 1.102209 1.767029 0.000000 15 C 3.303888 2.585846 2.711533 3.588130 0.000000 16 H 4.394066 3.519435 3.651073 4.418916 1.097447 17 C 2.711699 3.011212 3.303753 4.057744 1.544627 18 H 3.651281 4.047301 4.393937 5.054771 2.281849 19 O 3.380796 2.930409 2.465452 3.927943 1.446142 20 O 2.465658 3.487605 3.380708 4.563110 2.382196 21 C 2.786312 3.327064 2.786189 4.364682 2.368915 22 H 3.784527 4.403795 3.784393 5.427127 3.142080 23 H 2.292304 3.020214 2.292246 3.924138 2.999637 16 17 18 19 20 16 H 0.000000 17 C 2.281877 0.000000 18 H 2.591236 1.097459 0.000000 19 O 2.030125 2.382180 3.183211 0.000000 20 O 3.183253 1.446153 2.030118 2.319963 0.000000 21 C 3.146829 2.368906 3.146798 1.442714 1.442704 22 H 3.666396 3.142081 3.666363 2.063642 2.063637 23 H 3.924118 2.999625 3.924099 2.081925 2.081922 21 22 23 21 C 0.000000 22 H 1.099368 0.000000 23 H 1.098873 1.858301 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573400 1.1437961 1.0569474 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3575492094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000318 0.000000 0.000220 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947590245242E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-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 0.039037273 -0.010074451 -0.021180265 2 1 0.001444949 -0.000552874 -0.000758246 3 6 0.002806660 -0.000993153 -0.001241775 4 1 -0.001647106 0.000840196 0.003552475 5 6 0.002803339 0.000992983 -0.001241953 6 1 -0.001647278 -0.000839355 0.003552217 7 6 0.039004767 0.010061326 -0.021166231 8 1 0.001442957 0.000552106 -0.000757515 9 6 0.000714656 0.000200717 -0.002729575 10 1 -0.001570196 -0.000445508 -0.002470321 11 1 -0.000817212 -0.000044959 0.001777094 12 6 0.000713443 -0.000203368 -0.002727275 13 1 -0.000817576 0.000045141 0.001778964 14 1 -0.001571781 0.000444490 -0.002471157 15 6 -0.030313404 0.007786326 0.026877237 16 1 0.000031374 -0.002328568 0.000264798 17 6 -0.030290906 -0.007772336 0.026867344 18 1 0.000030972 0.002328365 0.000264333 19 8 -0.006102141 -0.001513689 -0.002420255 20 8 -0.006098401 0.001514953 -0.002421481 21 6 -0.006391428 0.000001427 -0.002745042 22 1 -0.000575470 0.000000230 -0.000430665 23 1 -0.000187490 0.000000004 -0.000172706 ------------------------------------------------------------------- Cartesian Forces: Max 0.039037273 RMS 0.010630156 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563839 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09225 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895409 1.302655 0.017591 2 1 0 -0.920906 2.405107 0.003633 3 6 0 -2.053789 0.670866 -0.706271 4 1 0 -2.749547 1.295178 -1.247643 5 6 0 -2.053676 -0.671219 -0.706125 6 1 0 -2.749327 -1.295772 -1.247353 7 6 0 -0.895191 -1.302657 0.017892 8 1 0 -0.920583 -2.405124 0.004269 9 6 0 -0.724827 -0.770383 1.454855 10 1 0 -1.498297 -1.164220 2.133594 11 1 0 0.243797 -1.153321 1.837245 12 6 0 -0.724850 0.770781 1.454659 13 1 0 0.243833 1.153843 1.836790 14 1 0 -1.498204 1.164778 2.133435 15 6 0 0.432015 0.775276 -0.838690 16 1 0 0.463579 1.283580 -1.813262 17 6 0 0.432045 -0.775447 -0.838493 18 1 0 0.463656 -1.283960 -1.812966 19 8 0 1.667751 1.159511 -0.187815 20 8 0 1.667803 -1.159500 -0.187539 21 6 0 2.320434 0.000081 0.367671 22 1 0 3.361431 0.000064 0.013780 23 1 0 2.193975 0.000212 1.459324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102835 0.000000 3 C 1.504984 2.189743 0.000000 4 H 2.244705 2.478217 1.080245 0.000000 5 C 2.400318 3.354207 1.342085 2.155039 0.000000 6 H 3.433500 4.313304 2.155043 2.590950 1.080243 7 C 2.605312 3.707880 2.400324 3.433506 1.504993 8 H 3.707888 4.810231 3.354212 4.313308 2.189746 9 C 2.528303 3.496889 2.917843 3.958476 2.538801 10 H 3.305513 4.196452 3.426507 4.364290 2.935218 11 H 3.262016 4.169062 3.882787 4.946897 3.461147 12 C 1.541799 2.194296 2.538834 3.417137 2.917899 13 H 2.151628 2.506541 3.461141 4.300469 3.882760 14 H 2.204352 2.531353 2.935396 3.607569 3.426738 15 C 1.665353 2.279529 2.491517 3.249597 2.878990 16 H 2.280183 2.544745 2.817444 3.262551 3.373954 17 C 2.610272 3.557467 2.879006 3.818038 2.491424 18 H 3.447981 4.338924 3.373966 4.158872 2.817358 19 O 2.575358 2.879115 3.789119 4.544685 4.179621 20 O 3.560104 4.409578 4.179661 5.163550 3.789031 21 C 3.487247 4.052525 4.553803 5.476424 4.553736 22 H 4.451678 4.911491 5.503912 6.372798 5.503841 23 H 3.649554 4.195836 4.814880 5.782994 4.814824 6 7 8 9 10 6 H 0.000000 7 C 2.244708 0.000000 8 H 2.478210 1.102844 0.000000 9 C 3.417099 1.541818 2.194288 0.000000 10 H 3.607380 2.204336 2.531328 1.101839 0.000000 11 H 4.300446 2.151660 2.506511 1.109548 1.767154 12 C 3.958538 2.528332 3.496901 1.541165 2.191667 13 H 4.946875 3.261926 4.168963 2.187882 2.914881 14 H 4.364555 3.305659 4.196569 2.191673 2.328998 15 C 3.818008 2.610175 3.557393 2.997949 4.040077 16 H 4.158855 3.447899 4.338878 4.038771 5.041663 17 C 3.249466 1.665202 2.279407 2.568623 3.565202 18 H 3.262409 2.280099 2.544694 3.514955 4.408960 19 O 5.163488 3.559952 4.409421 3.485296 4.562075 20 O 4.544537 2.575196 2.878908 2.928062 3.925795 21 C 5.476313 3.487077 4.052315 3.324034 4.365408 22 H 6.372677 4.451508 4.911279 4.400885 5.428271 23 H 5.782898 3.649402 4.195628 3.018815 3.929811 11 12 13 14 15 11 H 0.000000 12 C 2.187880 0.000000 13 H 2.307164 1.109553 0.000000 14 H 2.914769 1.101837 1.767148 0.000000 15 C 3.303867 2.568620 2.708675 3.565246 0.000000 16 H 4.394656 3.514917 3.658962 4.408982 1.099619 17 C 2.708837 2.997962 3.303744 4.040134 1.550723 18 H 3.659159 4.038797 4.394534 5.041755 2.278304 19 O 3.387876 2.928032 2.475197 3.925748 1.448557 20 O 2.475395 3.485339 3.387795 4.562103 2.386321 21 C 2.793278 3.324045 2.793161 4.365367 2.371151 22 H 3.791432 4.400890 3.791304 5.428217 3.147878 23 H 2.297097 3.018831 2.297041 3.929736 2.997681 16 17 18 19 20 16 H 0.000000 17 C 2.278325 0.000000 18 H 2.567541 1.099629 0.000000 19 O 2.026697 2.386297 3.171989 0.000000 20 O 3.172030 1.448564 2.026691 2.319011 0.000000 21 C 3.138749 2.371136 3.138720 1.441818 1.441808 22 H 3.658284 3.147870 3.658254 2.062404 2.062399 23 H 3.918051 2.997667 3.918033 2.081815 2.081812 21 22 23 21 C 0.000000 22 H 1.099506 0.000000 23 H 1.098953 1.858104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647411 1.1493980 1.0606756 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8061801286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101100818908 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-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 0.032393527 -0.007788815 -0.017396318 2 1 0.001423611 -0.000424998 -0.000727734 3 6 0.003434184 -0.000631713 -0.000356906 4 1 -0.001390085 0.000724791 0.003358500 5 6 0.003429499 0.000631741 -0.000356736 6 1 -0.001390487 -0.000723839 0.003358177 7 6 0.032360139 0.007775144 -0.017381246 8 1 0.001421623 0.000424177 -0.000726999 9 6 0.000602687 0.000158523 -0.003053157 10 1 -0.001529562 -0.000344624 -0.002407273 11 1 -0.000849685 -0.000101249 0.001653436 12 6 0.000602023 -0.000161475 -0.003051929 13 1 -0.000850145 0.000101411 0.001655311 14 1 -0.001531197 0.000343723 -0.002408471 15 6 -0.024066147 0.005400789 0.022336934 16 1 -0.000191549 -0.002033561 0.000295696 17 6 -0.024044564 -0.005387652 0.022326038 18 1 -0.000191664 0.002033625 0.000295020 19 8 -0.006304876 -0.001240780 -0.002141130 20 8 -0.006300814 0.001242769 -0.002142742 21 6 -0.006245869 0.000001735 -0.002545756 22 1 -0.000569439 0.000000289 -0.000416284 23 1 -0.000211211 -0.000000011 -0.000166430 ------------------------------------------------------------------- Cartesian Forces: Max 0.032393527 RMS 0.008749319 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058770 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.34991 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878950 1.298934 0.008845 2 1 0 -0.911490 2.402768 -0.001108 3 6 0 -2.051666 0.670568 -0.706180 4 1 0 -2.758408 1.299878 -1.225995 5 6 0 -2.051557 -0.670920 -0.706034 6 1 0 -2.758191 -1.300466 -1.225707 7 6 0 -0.878751 -1.298944 0.009155 8 1 0 -0.911180 -2.402791 -0.000467 9 6 0 -0.724561 -0.770308 1.453045 10 1 0 -1.508620 -1.166192 2.117910 11 1 0 0.238088 -1.154232 1.847990 12 6 0 -0.724584 0.770704 1.452849 13 1 0 0.238121 1.154755 1.847548 14 1 0 -1.508538 1.166745 2.117741 15 6 0 0.420182 0.777701 -0.827399 16 1 0 0.461819 1.271046 -1.811667 17 6 0 0.420223 -0.777865 -0.827208 18 1 0 0.461895 -1.271425 -1.811375 19 8 0 1.665054 1.159060 -0.188653 20 8 0 1.665108 -1.159047 -0.188377 21 6 0 2.316950 0.000082 0.366296 22 1 0 3.357626 0.000066 0.011036 23 1 0 2.192445 0.000212 1.458234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104359 0.000000 3 C 1.510419 2.190353 0.000000 4 H 2.248820 2.475444 1.079686 0.000000 5 C 2.401329 3.353242 1.341488 2.157323 0.000000 6 H 3.436938 4.315541 2.157327 2.600344 1.079685 7 C 2.597877 3.701871 2.401335 3.436943 1.510424 8 H 3.701877 4.805559 3.353249 4.315545 2.190357 9 C 2.528104 3.495414 2.915405 3.949615 2.536221 10 H 3.304767 4.193362 3.412341 4.338798 2.918002 11 H 3.263166 4.170485 3.885441 4.944798 3.463972 12 C 1.545317 2.193754 2.536253 3.404801 2.915461 13 H 2.156262 2.509317 3.463970 4.294987 3.885421 14 H 2.204836 2.524628 2.918169 3.572180 3.412564 15 C 1.630562 2.257643 2.477137 3.245763 2.867530 16 H 2.261129 2.538679 2.810744 3.273179 3.363140 17 C 2.588423 3.545748 2.867550 3.818343 2.477058 18 H 3.423129 4.320064 3.363151 4.162285 2.810663 19 O 2.555489 2.867152 3.784239 4.545648 4.174889 20 O 3.542993 4.400051 4.174928 5.166280 3.784155 21 C 3.468222 4.041127 4.548028 5.475775 4.547965 22 H 4.431212 4.898823 5.497673 6.373823 5.497605 23 H 3.636053 4.187645 4.811086 5.779720 4.811032 6 7 8 9 10 6 H 0.000000 7 C 2.248817 0.000000 8 H 2.475436 1.104366 0.000000 9 C 3.404766 1.545331 2.193747 0.000000 10 H 3.572007 2.204814 2.524605 1.101598 0.000000 11 H 4.294961 2.156290 2.509285 1.109086 1.767481 12 C 3.949679 2.528134 3.495428 1.541012 2.192849 13 H 4.944785 3.263086 4.170394 2.188209 2.917362 14 H 4.339056 3.304904 4.193475 2.192856 2.332937 15 C 3.818309 2.588340 3.545684 2.984492 4.021672 16 H 4.162269 3.423064 4.320029 4.029016 5.026364 17 C 3.245648 1.630448 2.257547 2.551498 3.541886 18 H 3.273042 2.261066 2.538644 3.509307 4.396963 19 O 5.166221 3.542859 4.399906 3.482512 4.560618 20 O 4.545506 2.555349 2.866961 2.925047 3.923208 21 C 5.475669 3.468072 4.040932 3.320438 4.366158 22 H 6.373706 4.431063 4.898628 4.397398 5.429496 23 H 5.779628 3.635916 4.187448 3.017060 3.936185 11 12 13 14 15 11 H 0.000000 12 C 2.188208 0.000000 13 H 2.308987 1.109091 0.000000 14 H 2.917259 1.101596 1.767475 0.000000 15 C 3.305031 2.551484 2.707519 3.541916 0.000000 16 H 4.396035 3.509267 3.667890 4.396980 1.101774 17 C 2.707677 2.984512 3.304922 4.021736 1.555567 18 H 3.668076 4.029043 4.395924 5.026454 2.273515 19 O 3.396390 2.925016 2.486417 3.923162 1.450219 20 O 2.486604 3.482555 3.396317 4.560649 2.389390 21 C 2.801700 3.320449 2.801590 4.366122 2.372199 22 H 3.799779 4.397402 3.799657 5.429447 3.152184 23 H 2.303076 3.017076 2.303024 3.936118 2.994917 16 17 18 19 20 16 H 0.000000 17 C 2.273528 0.000000 18 H 2.542472 1.101781 0.000000 19 O 2.023484 2.389359 3.160391 0.000000 20 O 3.160432 1.450222 2.023480 2.318107 0.000000 21 C 3.130556 2.372177 3.130529 1.440891 1.440882 22 H 3.650114 3.152168 3.650086 2.061054 2.061049 23 H 3.911821 2.994900 3.911804 2.081660 2.081657 21 22 23 21 C 0.000000 22 H 1.099643 0.000000 23 H 1.099014 1.857964 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725255 1.1555023 1.0646562 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2948094252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000458 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106188342533 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-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 0.024523476 -0.005009664 -0.012812038 2 1 0.001313314 -0.000258729 -0.000650446 3 6 0.003801961 -0.000327701 0.000574146 4 1 -0.001092693 0.000562425 0.003029344 5 6 0.003795885 0.000327950 0.000574760 6 1 -0.001093372 -0.000561382 0.003028998 7 6 0.024492690 0.004996852 -0.012798015 8 1 0.001311411 0.000257940 -0.000649750 9 6 0.000295521 0.000077425 -0.003143237 10 1 -0.001418958 -0.000209948 -0.002211775 11 1 -0.000858060 -0.000146757 0.001459525 12 6 0.000295352 -0.000080661 -0.003143122 13 1 -0.000858630 0.000146898 0.001461313 14 1 -0.001420563 0.000209180 -0.002213302 15 6 -0.016802546 0.002998375 0.016651489 16 1 -0.000300124 -0.001673668 0.000237017 17 6 -0.016785007 -0.002987677 0.016641562 18 1 -0.000300069 0.001673939 0.000236284 19 8 -0.006144665 -0.000861817 -0.001751094 20 8 -0.006140443 0.000864631 -0.001753125 21 6 -0.005842286 0.000002063 -0.002234071 22 1 -0.000539172 0.000000343 -0.000381666 23 1 -0.000233023 -0.000000016 -0.000152799 ------------------------------------------------------------------- Cartesian Forces: Max 0.024523476 RMS 0.006526740 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 = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003135108 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60747 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862697 1.296117 0.000555 2 1 0 -0.899931 2.401210 -0.006705 3 6 0 -2.048541 0.670370 -0.705259 4 1 0 -2.767905 1.304738 -1.199958 5 6 0 -2.048437 -0.670721 -0.705112 6 1 0 -2.767696 -1.305316 -1.199673 7 6 0 -0.862520 -1.296136 0.000875 8 1 0 -0.899638 -2.401240 -0.006058 9 6 0 -0.724544 -0.770283 1.450566 10 1 0 -1.521656 -1.167531 2.098864 11 1 0 0.230321 -1.155880 1.860753 12 6 0 -0.724567 0.770676 1.450370 13 1 0 0.230349 1.156405 1.860327 14 1 0 -1.521590 1.168077 2.098680 15 6 0 0.409778 0.779240 -0.816668 16 1 0 0.458943 1.257435 -1.810395 17 6 0 0.409831 -0.779397 -0.816484 18 1 0 0.459020 -1.257811 -1.810110 19 8 0 1.661548 1.158703 -0.189541 20 8 0 1.661604 -1.158688 -0.189266 21 6 0 2.312563 0.000084 0.364694 22 1 0 3.352783 0.000069 0.007692 23 1 0 2.190119 0.000212 1.456899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105744 0.000000 3 C 1.515242 2.191595 0.000000 4 H 2.251916 2.472940 1.079183 0.000000 5 C 2.402581 3.353148 1.341091 2.159849 0.000000 6 H 3.440497 4.318571 2.159853 2.610055 1.079182 7 C 2.592252 3.697543 2.402585 3.440500 1.515242 8 H 3.697547 4.802450 3.353154 4.318575 2.191600 9 C 2.528166 3.494677 2.911362 3.937806 2.531710 10 H 3.302527 4.189973 3.393905 4.306678 2.895962 11 H 3.266085 4.173459 3.887521 4.940846 3.465802 12 C 1.548267 2.193732 2.531739 3.388907 2.911419 13 H 2.161717 2.512545 3.465804 4.286826 3.887510 14 H 2.202876 2.517881 2.896112 3.528880 3.394112 15 C 1.598189 2.236552 2.463250 3.243568 2.856161 16 H 2.242269 2.531414 2.802400 3.284420 3.350581 17 C 2.568003 3.533763 2.856184 3.819513 2.463188 18 H 3.398233 4.299703 3.350588 4.165571 2.802326 19 O 2.535119 2.852793 3.777459 4.545583 4.168524 20 O 3.526216 4.389495 4.168559 5.168223 3.777382 21 C 3.448851 4.027836 4.540189 5.473703 4.540131 22 H 4.410223 4.883775 5.489254 6.373649 5.489192 23 H 3.622153 4.177959 4.805234 5.774312 4.805185 6 7 8 9 10 6 H 0.000000 7 C 2.251909 0.000000 8 H 2.472935 1.105749 0.000000 9 C 3.388879 1.548277 2.193726 0.000000 10 H 3.528732 2.202852 2.517864 1.101583 0.000000 11 H 4.286799 2.161740 2.512511 1.108470 1.768122 12 C 3.937874 2.528196 3.494693 1.540959 2.193751 13 H 4.940845 3.266019 4.173380 2.189029 2.920120 14 H 4.306924 3.302651 4.190080 2.193758 2.335608 15 C 3.819478 2.567938 3.533711 2.971205 4.002585 16 H 4.165558 3.398189 4.299684 4.018227 5.008546 17 C 3.243470 1.598115 2.236487 2.535035 3.518599 18 H 3.284293 2.242232 2.531400 3.502929 4.383070 19 O 5.168168 3.526104 4.389366 3.479133 4.558612 20 O 4.545451 2.535005 2.852624 2.921234 3.920302 21 C 5.473605 3.448725 4.027661 3.316112 4.367139 22 H 6.373541 4.410100 4.883602 4.393168 5.431064 23 H 5.774228 3.622034 4.177776 3.014790 3.943731 11 12 13 14 15 11 H 0.000000 12 C 2.189028 0.000000 13 H 2.312285 1.108475 0.000000 14 H 2.920030 1.101581 1.768117 0.000000 15 C 3.308395 2.535009 2.709382 3.518612 0.000000 16 H 4.399283 3.502887 3.679221 4.383077 1.103894 17 C 2.709532 2.971231 3.308302 4.002652 1.558638 18 H 3.679392 4.018254 4.399186 5.008631 2.266921 19 O 3.407258 2.921201 2.500059 3.920256 1.450588 20 O 2.500232 3.479176 3.407196 4.558647 2.390872 21 C 2.812504 3.316122 2.812404 4.367110 2.371348 22 H 3.810489 4.393170 3.810376 5.431021 3.154038 23 H 2.310942 3.014805 2.310895 3.943675 2.990920 16 17 18 19 20 16 H 0.000000 17 C 2.266927 0.000000 18 H 2.515246 1.103898 0.000000 19 O 2.020687 2.390834 3.148310 0.000000 20 O 3.148350 1.450587 2.020686 2.317391 0.000000 21 C 3.122156 2.371321 3.122130 1.439929 1.439921 22 H 3.641528 3.154014 3.641502 2.059517 2.059514 23 H 3.905483 2.990901 3.905467 2.081407 2.081403 21 22 23 21 C 0.000000 22 H 1.099777 0.000000 23 H 1.099047 1.857953 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805960 1.1623114 1.0689609 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8277132870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000579 0.000000 0.000297 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109838275143 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.25D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-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 0.015778507 -0.001953973 -0.007732836 2 1 0.001089835 -0.000070142 -0.000514198 3 6 0.003755304 -0.000064627 0.001553769 4 1 -0.000744475 0.000333261 0.002504872 5 6 0.003748163 0.000065197 0.001554900 6 1 -0.000745429 -0.000332192 0.002504597 7 6 0.015754839 0.001943954 -0.007722542 8 1 0.001088164 0.000069509 -0.000513630 9 6 -0.000269890 -0.000050731 -0.002883112 10 1 -0.001203528 -0.000042170 -0.001832044 11 1 -0.000828224 -0.000167455 0.001171335 12 6 -0.000269825 0.000047308 -0.002883922 13 1 -0.000828910 0.000167562 0.001172882 14 1 -0.001204954 0.000041513 -0.001833748 15 6 -0.009013004 0.000847888 0.009932950 16 1 -0.000280238 -0.001221343 0.000102844 17 6 -0.009003163 -0.000841605 0.009926576 18 1 -0.000280197 0.001221660 0.000102282 19 8 -0.005400293 -0.000347901 -0.001208872 20 8 -0.005396273 0.000351588 -0.001211302 21 6 -0.005029846 0.000002329 -0.001751817 22 1 -0.000468557 0.000000371 -0.000312122 23 1 -0.000248006 0.000000000 -0.000126862 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778507 RMS 0.004098192 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 = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005675381 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86468 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847117 1.295349 -0.006673 2 1 0 -0.885189 2.401464 -0.013370 3 6 0 -2.043741 0.670325 -0.702316 4 1 0 -2.778448 1.309086 -1.167157 5 6 0 -2.043647 -0.670676 -0.702167 6 1 0 -2.778255 -1.309648 -1.166874 7 6 0 -0.846966 -1.295379 -0.006342 8 1 0 -0.884920 -2.401503 -0.012716 9 6 0 -0.725511 -0.770423 1.447056 10 1 0 -1.539395 -1.167139 2.075202 11 1 0 0.218632 -1.158728 1.876783 12 6 0 -0.725534 0.770811 1.446859 13 1 0 0.218650 1.159255 1.876379 14 1 0 -1.539351 1.167676 2.074994 15 6 0 0.402418 0.779477 -0.808105 16 1 0 0.455572 1.242842 -1.810771 17 6 0 0.402478 -0.779629 -0.807927 18 1 0 0.455648 -1.243215 -1.810491 19 8 0 1.656853 1.158702 -0.190382 20 8 0 1.656913 -1.158683 -0.190110 21 6 0 2.306690 0.000087 0.362830 22 1 0 3.346292 0.000075 0.003674 23 1 0 2.186080 0.000212 1.455231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106791 0.000000 3 C 1.518711 2.194022 0.000000 4 H 2.253210 2.471629 1.078837 0.000000 5 C 2.404298 3.354774 1.341000 2.162314 0.000000 6 H 3.444034 4.322803 2.162318 2.618733 1.078836 7 C 2.590727 3.697047 2.404296 3.444031 1.518707 8 H 3.697050 4.802967 3.354779 4.322806 2.194027 9 C 2.528938 3.495599 2.904012 3.920845 2.523211 10 H 3.298075 4.186293 3.368270 4.263782 2.866099 11 H 3.271959 4.179242 3.887867 4.933373 3.465124 12 C 1.550056 2.194718 2.523235 3.367087 2.904069 13 H 2.168009 2.516485 3.465130 4.274127 3.887870 14 H 2.197459 2.512255 2.866220 3.473745 3.368453 15 C 1.571546 2.218193 2.450878 3.244583 2.845593 16 H 2.225876 2.524023 2.793387 3.298107 3.337161 17 C 2.551279 3.522607 2.845612 3.822312 2.450833 18 H 3.375687 4.279156 3.337159 4.169831 2.793323 19 O 2.514415 2.835095 3.767623 4.544073 4.159596 20 O 3.510852 4.378146 4.159623 5.168843 3.767558 21 C 3.429393 4.012011 4.528798 5.469276 4.528750 22 H 4.388909 4.865428 5.477236 6.371562 5.477185 23 H 3.607606 4.165992 4.795356 5.765120 4.795315 6 7 8 9 10 6 H 0.000000 7 C 2.253202 0.000000 8 H 2.471629 1.106794 0.000000 9 C 3.367070 1.550063 2.194713 0.000000 10 H 3.473635 2.197437 2.512248 1.101979 0.000000 11 H 4.274103 2.168024 2.516450 1.107633 1.769208 12 C 3.920915 2.528968 3.495617 1.541234 2.193818 13 H 4.933387 3.271911 4.179179 2.190756 2.922732 14 H 4.264004 3.298181 4.186389 2.193825 2.334816 15 C 3.822282 2.551237 3.522572 2.959758 3.984145 16 H 4.169825 3.375667 4.279155 4.007696 4.988856 17 C 3.244508 1.571511 2.218159 2.521387 3.497637 18 H 3.297997 2.225865 2.524034 3.497182 4.368591 19 O 5.168797 3.510767 4.378039 3.475396 4.556139 20 O 4.543961 2.514332 2.834957 2.916677 3.917664 21 C 5.469193 3.429295 4.011863 3.311114 4.368868 22 H 6.371471 4.388817 4.865285 4.388234 5.433558 23 H 5.765049 3.607508 4.165830 3.011861 3.953003 11 12 13 14 15 11 H 0.000000 12 C 2.190755 0.000000 13 H 2.317983 1.107637 0.000000 14 H 2.922661 1.101977 1.769205 0.000000 15 C 3.316480 2.521352 2.717436 3.497632 0.000000 16 H 4.407009 3.497138 3.695699 4.368585 1.105835 17 C 2.717569 2.959786 3.316408 3.984210 1.559105 18 H 3.695849 4.007720 4.406931 4.988929 2.258072 19 O 3.422299 2.916639 2.517921 3.917617 1.448792 20 O 2.518074 3.475438 3.422253 4.556177 2.390008 21 C 2.827524 3.311121 2.827439 4.368845 2.367444 22 H 3.825391 4.388233 3.825293 5.433522 3.151642 23 H 2.322003 3.011874 2.321966 3.952962 2.985196 16 17 18 19 20 16 H 0.000000 17 C 2.258075 0.000000 18 H 2.486057 1.105837 0.000000 19 O 2.018865 2.389967 3.136375 0.000000 20 O 3.136413 1.448788 2.018866 2.317385 0.000000 21 C 3.113779 2.367415 3.113757 1.439000 1.438993 22 H 3.632209 3.151615 3.632188 2.057737 2.057735 23 H 3.899430 2.985175 3.899417 2.080919 2.080914 21 22 23 21 C 0.000000 22 H 1.099893 0.000000 23 H 1.099039 1.858255 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882884 1.1700243 1.0735550 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3873934818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000777 0.000000 0.000348 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112019153021 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-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 0.007496112 0.000606811 -0.003138493 2 1 0.000732506 0.000083533 -0.000313222 3 6 0.002983076 0.000140328 0.002442128 4 1 -0.000339959 0.000034903 0.001712842 5 6 0.002976060 -0.000139166 0.002443799 6 1 -0.000341031 -0.000033956 0.001712811 7 6 0.007483044 -0.000612326 -0.003133780 8 1 0.000731293 -0.000083891 -0.000312915 9 6 -0.001081076 -0.000201639 -0.002094042 10 1 -0.000827176 0.000121567 -0.001223488 11 1 -0.000730412 -0.000130845 0.000758000 12 6 -0.001081394 0.000198317 -0.002095128 13 1 -0.000731203 0.000130876 0.000759064 14 1 -0.000828138 -0.000122203 -0.001224996 15 6 -0.002289373 -0.000380530 0.003046193 16 1 -0.000131996 -0.000653372 -0.000055630 17 6 -0.002288651 0.000381179 0.003045169 18 1 -0.000132167 0.000653411 -0.000055772 19 8 -0.003726894 0.000256178 -0.000497299 20 8 -0.003723749 -0.000251860 -0.000499915 21 6 -0.003578031 0.000002306 -0.001014627 22 1 -0.000330594 0.000000328 -0.000180857 23 1 -0.000240248 0.000000049 -0.000079843 ------------------------------------------------------------------- Cartesian Forces: Max 0.007496112 RMS 0.001941893 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 = 0.000004006 at pt 33 Maximum DWI gradient std dev = 0.012344592 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12015 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833821 1.298237 -0.011806 2 1 0 -0.867803 2.404860 -0.020230 3 6 0 -2.037264 0.670511 -0.694528 4 1 0 -2.788889 1.310293 -1.129588 5 6 0 -2.037186 -0.670857 -0.694375 6 1 0 -2.788727 -1.310830 -1.129297 7 6 0 -0.833695 -1.298277 -0.011467 8 1 0 -0.867565 -2.404906 -0.019571 9 6 0 -0.729594 -0.770929 1.442636 10 1 0 -1.562599 -1.163601 2.049322 11 1 0 0.201109 -1.162424 1.895516 12 6 0 -0.729620 0.771308 1.442435 13 1 0 0.201109 1.162954 1.895140 14 1 0 -1.562585 1.164121 2.049082 15 6 0 0.400919 0.778726 -0.806606 16 1 0 0.454574 1.231631 -1.815249 17 6 0 0.400976 -0.778882 -0.806426 18 1 0 0.454641 -1.232012 -1.814966 19 8 0 1.651611 1.159673 -0.190710 20 8 0 1.651677 -1.159645 -0.190443 21 6 0 2.299430 0.000093 0.361377 22 1 0 3.338676 0.000084 0.001013 23 1 0 2.178734 0.000215 1.453737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107176 0.000000 3 C 1.519350 2.197790 0.000000 4 H 2.252082 2.473725 1.078674 0.000000 5 C 2.406516 3.358863 1.341368 2.163197 0.000000 6 H 3.446401 4.327393 2.163200 2.621124 1.078674 7 C 2.596514 3.703304 2.406508 3.446392 1.519346 8 H 3.703305 4.809766 3.358862 4.327393 2.197795 9 C 2.531345 3.499244 2.890539 3.897244 2.507314 10 H 3.292418 4.183264 3.334365 4.210630 2.827703 11 H 3.280825 4.187860 3.883078 4.919926 3.458199 12 C 1.550267 2.197038 2.507330 3.338621 2.890592 13 H 2.173896 2.520624 3.458207 4.255675 3.883093 14 H 2.190056 2.510819 2.827785 3.410151 3.334508 15 C 1.557621 2.207341 2.443156 3.249885 2.838705 16 H 2.217386 2.519372 2.789288 3.316077 3.329368 17 C 2.543731 3.516264 2.838710 3.826790 2.443125 18 H 3.363582 4.265768 3.329349 4.177744 2.789234 19 O 2.495712 2.815493 3.755118 4.541169 4.148704 20 O 3.500113 4.368346 4.148718 5.167321 3.755073 21 C 3.411994 3.994984 4.513459 5.461739 4.513428 22 H 4.369794 4.845397 5.462049 6.367257 5.462017 23 H 3.592793 4.151660 4.779014 5.750403 4.778985 6 7 8 9 10 6 H 0.000000 7 C 2.252078 0.000000 8 H 2.473734 1.107177 0.000000 9 C 3.338617 1.550273 2.197036 0.000000 10 H 3.410087 2.190043 2.510822 1.102795 0.000000 11 H 4.255660 2.173904 2.520592 1.106607 1.770402 12 C 3.897311 2.531372 3.499261 1.542236 2.192268 13 H 4.919954 3.280796 4.187816 2.193370 2.923576 14 H 4.210808 3.292499 4.183340 2.192275 2.327721 15 C 3.826777 2.543710 3.516247 2.956109 3.972955 16 H 4.177756 3.363585 4.265784 4.003287 4.974036 17 C 3.249834 1.557608 2.207327 2.517246 3.486966 18 H 3.315991 2.217388 2.519396 3.496710 4.359663 19 O 5.167295 3.500056 4.368268 3.473497 4.554831 20 O 4.541090 2.495661 2.815396 2.913503 3.917669 21 C 5.461683 3.411928 3.994872 3.307353 4.372483 22 H 6.367195 4.369734 4.845293 4.384468 5.438035 23 H 5.750354 3.592719 4.151527 3.008846 3.963175 11 12 13 14 15 11 H 0.000000 12 C 2.193367 0.000000 13 H 2.325378 1.106610 0.000000 14 H 2.923527 1.102794 1.770401 0.000000 15 C 3.333085 2.517213 2.736236 3.486953 0.000000 16 H 4.423293 3.496672 3.719670 4.359650 1.106960 17 C 2.736337 2.956131 3.333036 3.973004 1.557609 18 H 3.719785 4.003302 4.423237 4.974086 2.250055 19 O 3.442154 2.913460 2.540617 3.917620 1.445226 20 O 2.540743 3.473535 3.442131 4.554870 2.387747 21 C 2.847451 3.307356 2.847389 4.372468 2.361101 22 H 3.845113 4.384463 3.845037 5.438009 3.144670 23 H 2.336214 3.008859 2.336192 3.963153 2.979237 16 17 18 19 20 16 H 0.000000 17 C 2.250058 0.000000 18 H 2.463643 1.106960 0.000000 19 O 2.019208 2.387717 3.129074 0.000000 20 O 3.129097 1.445223 2.019210 2.319318 0.000000 21 C 3.107713 2.361079 3.107700 1.438435 1.438430 22 H 3.624025 3.144651 3.624017 2.056111 2.056111 23 H 3.895559 2.979220 3.895549 2.080001 2.079998 21 22 23 21 C 0.000000 22 H 1.099952 0.000000 23 H 1.099008 1.858998 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929387 1.1775506 1.0774533 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8278839060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000967 0.000000 0.000391 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113072116310 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-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 0.002632654 0.001046183 -0.000906847 2 1 0.000340636 0.000082181 -0.000120095 3 6 0.001356391 0.000175386 0.002464306 4 1 -0.000022661 -0.000148213 0.000819763 5 6 0.001351761 -0.000173524 0.002466321 6 1 -0.000023364 0.000148922 0.000820111 7 6 0.002627366 -0.001048148 -0.000905472 8 1 0.000339964 -0.000082329 -0.000120067 9 6 -0.001479760 -0.000223093 -0.000924392 10 1 -0.000350202 0.000133965 -0.000571531 11 1 -0.000518574 -0.000021220 0.000306579 12 6 -0.001480859 0.000220423 -0.000924920 13 1 -0.000519376 0.000021118 0.000307017 14 1 -0.000350508 -0.000134615 -0.000572457 15 6 0.000415196 -0.000181445 -0.000910693 16 1 0.000031809 -0.000139826 -0.000114807 17 6 0.000412952 0.000179169 -0.000908989 18 1 0.000031529 0.000139468 -0.000114648 19 8 -0.001389575 0.000461982 0.000029298 20 8 -0.001387728 -0.000458347 0.000027284 21 6 -0.001694531 0.000001691 -0.000131463 22 1 -0.000138785 0.000000189 0.000000725 23 1 -0.000184334 0.000000081 -0.000015023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632654 RMS 0.000871665 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 = 0.000000695 at pt 31 Maximum DWI gradient std dev = 0.025684288 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37153 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823461 1.301758 -0.015935 2 1 0 -0.851998 2.408492 -0.026121 3 6 0 -2.033059 0.670755 -0.681964 4 1 0 -2.797822 1.308581 -1.095986 5 6 0 -2.033001 -0.671087 -0.681798 6 1 0 -2.797703 -1.309086 -1.095668 7 6 0 -0.823357 -1.301806 -0.015589 8 1 0 -0.851796 -2.408545 -0.025463 9 6 0 -0.737166 -0.771534 1.438704 10 1 0 -1.585094 -1.160422 2.027933 11 1 0 0.181855 -1.164378 1.911483 12 6 0 -0.737199 0.771897 1.438500 13 1 0 0.181827 1.164907 1.911135 14 1 0 -1.585118 1.160911 2.027660 15 6 0 0.403957 0.778504 -0.813133 16 1 0 0.458571 1.229242 -1.822752 17 6 0 0.404005 -0.778673 -0.812944 18 1 0 0.458625 -1.229649 -1.822457 19 8 0 1.649027 1.160877 -0.190904 20 8 0 1.649100 -1.160837 -0.190643 21 6 0 2.292940 0.000101 0.362876 22 1 0 3.333665 0.000094 0.006790 23 1 0 2.166714 0.000220 1.454640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107149 0.000000 3 C 1.518185 2.201083 0.000000 4 H 2.250480 2.478034 1.078471 0.000000 5 C 2.408003 3.362809 1.341842 2.162310 0.000000 6 H 3.446732 4.330137 2.162313 2.617667 1.078471 7 C 2.603564 3.710423 2.407993 3.446721 1.518183 8 H 3.710424 4.817037 3.362806 4.330134 2.201087 9 C 2.534159 3.503065 2.873460 3.872704 2.487129 10 H 3.289348 4.182549 3.301124 4.162398 2.789751 11 H 3.287465 4.193872 3.872922 4.902945 3.445872 12 C 1.550347 2.199258 2.487137 3.310260 2.873494 13 H 2.177827 2.523541 3.445877 4.235768 3.872937 14 H 2.185461 2.512357 2.789797 3.354046 3.301209 15 C 1.554308 2.203105 2.442921 3.257665 2.838543 16 H 2.216631 2.517163 2.796699 3.337452 3.334810 17 C 2.543637 3.514919 2.838534 3.832550 2.442903 18 H 3.363820 4.263874 3.334778 4.192233 2.796658 19 O 2.482672 2.799790 3.746881 4.540425 4.141787 20 O 3.494060 4.361499 4.141789 5.166506 3.746860 21 C 3.398494 3.980239 4.500637 5.454930 4.500622 22 H 4.356207 4.829207 5.452146 6.365798 5.452132 23 H 3.577393 4.135825 4.759495 5.732724 4.759478 6 7 8 9 10 6 H 0.000000 7 C 2.250481 0.000000 8 H 2.478044 1.107149 0.000000 9 C 3.310259 1.550350 2.199257 0.000000 10 H 3.354013 2.185455 2.512363 1.103362 0.000000 11 H 4.235760 2.177831 2.523519 1.105642 1.770787 12 C 3.872748 2.534175 3.503075 1.543432 2.190940 13 H 4.902969 3.287451 4.193847 2.194890 2.922809 14 H 4.162502 3.289395 4.182594 2.190944 2.321333 15 C 3.832556 2.543633 3.514915 2.962356 3.973338 16 H 4.192264 3.363835 4.263896 4.008739 4.971402 17 C 3.257638 1.554304 2.203100 2.524330 3.488958 18 H 3.337394 2.216632 2.517179 3.503563 4.359711 19 O 5.166500 3.494027 4.361452 3.476169 4.557544 20 O 4.540385 2.482652 2.799740 2.915578 3.922001 21 C 5.454902 3.398456 3.980169 3.306715 4.377028 22 H 6.365771 4.356177 4.829148 4.383771 5.442978 23 H 5.732695 3.577342 4.135730 3.004726 3.968857 11 12 13 14 15 11 H 0.000000 12 C 2.194888 0.000000 13 H 2.329285 1.105644 0.000000 14 H 2.922782 1.103361 1.770787 0.000000 15 C 3.353752 2.524308 2.760486 3.488948 0.000000 16 H 4.444154 3.503541 3.744681 4.359703 1.107013 17 C 2.760547 2.962366 3.353725 3.973364 1.557177 18 H 3.744752 4.008743 4.444122 4.971424 2.248200 19 O 3.461132 2.915534 2.563447 3.921953 1.443460 20 O 2.563544 3.476204 3.461134 4.557581 2.387241 21 C 2.865462 3.306717 2.865427 4.377021 2.357364 22 H 3.862351 4.383766 3.862305 5.442962 3.140284 23 H 2.346201 3.004740 2.346201 3.968853 2.975875 16 17 18 19 20 16 H 0.000000 17 C 2.248202 0.000000 18 H 2.458891 1.107014 0.000000 19 O 2.021085 2.387230 3.129479 0.000000 20 O 3.129475 1.443457 2.021084 2.321714 0.000000 21 C 3.106874 2.357353 3.106876 1.438297 1.438294 22 H 3.622733 3.140279 3.622743 2.055360 2.055359 23 H 3.894810 2.975862 3.894806 2.079168 2.079167 21 22 23 21 C 0.000000 22 H 1.099957 0.000000 23 H 1.099036 1.859581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944550 1.1819365 1.0791132 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0028229531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113524351972 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-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 0.000748137 0.000187626 -0.000372915 2 1 0.000100287 0.000001149 -0.000040173 3 6 0.000069636 0.000079991 0.001135682 4 1 0.000024505 -0.000079682 0.000305381 5 6 0.000067943 -0.000078495 0.001137083 6 1 0.000024396 0.000080177 0.000305768 7 6 0.000746336 -0.000188214 -0.000372582 8 1 0.000099983 -0.000001230 -0.000040242 9 6 -0.000685407 -0.000097174 -0.000244917 10 1 -0.000056861 0.000044187 -0.000201112 11 1 -0.000236341 0.000021208 0.000056551 12 6 -0.000686417 0.000095750 -0.000245102 13 1 -0.000236939 -0.000021334 0.000056631 14 1 -0.000056836 -0.000044619 -0.000201611 15 6 0.000356103 -0.000022960 -0.000711669 16 1 0.000043381 0.000001689 -0.000052117 17 6 0.000355480 0.000021544 -0.000710769 18 1 0.000043290 -0.000001920 -0.000052029 19 8 -0.000012613 0.000058969 -0.000136247 20 8 -0.000011550 -0.000057609 -0.000136723 21 6 -0.000544262 0.000000808 0.000397478 22 1 -0.000026633 0.000000092 0.000106372 23 1 -0.000125618 0.000000047 0.000017260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137083 RMS 0.000327177 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038420312 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62529 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817522 1.302401 -0.019583 2 1 0 -0.842959 2.409181 -0.031233 3 6 0 -2.034306 0.670856 -0.670957 4 1 0 -2.807617 1.308091 -1.069322 5 6 0 -2.034262 -0.671166 -0.670777 6 1 0 -2.807530 -1.308560 -1.068972 7 6 0 -0.817434 -1.302454 -0.019235 8 1 0 -0.842794 -2.409238 -0.030587 9 6 0 -0.741256 -0.771851 1.435806 10 1 0 -1.596560 -1.159398 2.015557 11 1 0 0.171095 -1.165572 1.919052 12 6 0 -0.741306 0.772195 1.435600 13 1 0 0.171024 1.166104 1.918736 14 1 0 -1.596631 1.159843 2.015252 15 6 0 0.407236 0.778381 -0.819317 16 1 0 0.462210 1.229970 -1.828425 17 6 0 0.407281 -0.778564 -0.819120 18 1 0 0.462264 -1.230405 -1.828115 19 8 0 1.652325 1.159949 -0.196342 20 8 0 1.652405 -1.159902 -0.196075 21 6 0 2.282917 0.000110 0.375040 22 1 0 3.332018 0.000107 0.044003 23 1 0 2.129898 0.000231 1.463699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517795 2.202346 0.000000 4 H 2.249992 2.479901 1.078319 0.000000 5 C 2.408211 3.364039 1.342022 2.162030 0.000000 6 H 3.446516 4.331055 2.162031 2.616651 1.078320 7 C 2.604855 3.711742 2.408209 3.446513 1.517795 8 H 3.711742 4.818420 3.364039 4.331055 2.202347 9 C 2.535053 3.504499 2.862137 3.856380 2.473801 10 H 3.287727 4.182346 3.280062 4.131784 2.765202 11 H 3.290374 4.196520 3.865800 4.891024 3.437332 12 C 1.550640 2.200377 2.473803 3.291118 2.862141 13 H 2.180110 2.525032 3.437333 4.221487 3.865802 14 H 2.183549 2.513358 2.765209 3.317086 3.280071 15 C 1.553771 2.200812 2.448408 3.267778 2.843266 16 H 2.216951 2.514737 2.808013 3.357694 3.344674 17 C 2.543584 3.513628 2.843259 3.840872 2.448402 18 H 3.365078 4.263681 3.344648 4.208545 2.807992 19 O 2.480259 2.795405 3.749097 4.546991 4.143549 20 O 3.492081 4.358024 4.143553 5.171591 3.749096 21 C 3.385914 3.967340 4.492486 5.450737 4.492481 22 H 4.349563 4.820761 5.455136 6.375378 5.455134 23 H 3.547260 4.108009 4.727271 5.701381 4.727260 6 7 8 9 10 6 H 0.000000 7 C 2.249993 0.000000 8 H 2.479904 1.107133 0.000000 9 C 3.291118 1.550640 2.200376 0.000000 10 H 3.317079 2.183547 2.513358 1.103561 0.000000 11 H 4.221486 2.180111 2.525029 1.104956 1.770297 12 C 3.856385 2.535055 3.504500 1.544045 2.190630 13 H 4.891027 3.290373 4.196518 2.195710 2.922616 14 H 4.131794 3.287733 4.182352 2.190631 2.319241 15 C 3.840881 2.543584 3.513628 2.967799 3.975763 16 H 4.208575 3.365090 4.263695 4.013828 4.972304 17 C 3.267772 1.553771 2.200812 2.530588 3.492249 18 H 3.357671 2.216949 2.514742 3.508833 4.360918 19 O 5.171589 3.492063 4.358003 3.482096 4.563674 20 O 4.546985 2.480262 2.795397 2.922881 3.930278 21 C 5.450729 3.385897 3.967312 3.296479 4.368764 22 H 6.375373 4.349554 4.820744 4.373168 5.433448 23 H 5.701364 3.547231 4.107960 2.973284 3.941544 11 12 13 14 15 11 H 0.000000 12 C 2.195710 0.000000 13 H 2.331676 1.104957 0.000000 14 H 2.922613 1.103562 1.770299 0.000000 15 C 3.366509 2.530580 2.775439 3.492245 0.000000 16 H 4.457236 3.508827 3.759000 4.360917 1.106912 17 C 2.775455 2.967805 3.366512 3.975770 1.556944 18 H 3.759022 4.013829 4.457238 4.972303 2.248538 19 O 3.475196 2.922851 2.582218 3.930250 1.443586 20 O 2.582262 3.482128 3.475230 4.563707 2.386591 21 C 2.864016 3.296487 2.864024 4.368772 2.355923 22 H 3.855653 4.373172 3.855653 5.433451 3.147282 23 H 2.324512 2.973303 2.324544 3.941564 2.963991 16 17 18 19 20 16 H 0.000000 17 C 2.248538 0.000000 18 H 2.460376 1.106912 0.000000 19 O 2.021131 2.386592 3.129333 0.000000 20 O 3.129316 1.443585 2.021129 2.319851 0.000000 21 C 3.111717 2.355920 3.111726 1.438523 1.438522 22 H 3.640652 3.147284 3.640670 2.055326 2.055325 23 H 3.889925 2.963983 3.889924 2.080566 2.080567 21 22 23 21 C 0.000000 22 H 1.100090 0.000000 23 H 1.099361 1.860277 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962146 1.1828956 1.0794455 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0505279372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000870 0.000000 0.000797 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645126683 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-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 0.000009158 -0.000009763 -0.000025270 2 1 0.000000282 -0.000007636 -0.000000904 3 6 -0.000037434 0.000035592 0.000075206 4 1 0.000053339 -0.000035351 0.000051122 5 6 -0.000037564 -0.000035496 0.000075246 6 1 0.000053477 0.000035533 0.000051212 7 6 0.000008989 0.000009728 -0.000025487 8 1 0.000000249 0.000007607 -0.000000941 9 6 0.000041177 -0.000018352 0.000010766 10 1 0.000028428 0.000008531 -0.000017621 11 1 -0.000028580 0.000006660 -0.000010576 12 6 0.000040982 0.000018308 0.000010933 13 1 -0.000028848 -0.000006734 -0.000010629 14 1 0.000028581 -0.000008658 -0.000017781 15 6 0.000020187 0.000000898 -0.000068936 16 1 -0.000001862 -0.000000052 -0.000005468 17 6 0.000020220 -0.000001032 -0.000068839 18 1 -0.000001835 0.000000037 -0.000005454 19 8 0.000185428 -0.000140681 -0.000152590 20 8 0.000185319 0.000140734 -0.000152174 21 6 -0.000287746 0.000000114 0.000320534 22 1 -0.000181874 0.000000019 0.000129963 23 1 -0.000070073 -0.000000004 -0.000162314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320534 RMS 0.000082745 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136213146 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22604 NET REACTION COORDINATE UP TO THIS POINT = 4.85133 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815641 1.302344 -0.019671 2 1 0 -0.841045 2.409128 -0.031276 3 6 0 -2.034288 0.670869 -0.667545 4 1 0 -2.808752 1.308106 -1.063270 5 6 0 -2.034246 -0.671171 -0.667369 6 1 0 -2.808669 -1.308561 -1.062926 7 6 0 -0.815558 -1.302399 -0.019330 8 1 0 -0.840891 -2.409187 -0.030645 9 6 0 -0.737916 -0.771906 1.435731 10 1 0 -1.593351 -1.159034 2.015645 11 1 0 0.173649 -1.166552 1.919301 12 6 0 -0.737967 0.772238 1.435529 13 1 0 0.173572 1.167070 1.918997 14 1 0 -1.593428 1.159462 2.015341 15 6 0 0.407192 0.778637 -0.822538 16 1 0 0.460167 1.230728 -1.831432 17 6 0 0.407240 -0.778824 -0.822337 18 1 0 0.460237 -1.231171 -1.831116 19 8 0 1.655884 1.157931 -0.204936 20 8 0 1.655958 -1.157883 -0.204646 21 6 0 2.267212 0.000118 0.391903 22 1 0 3.327068 0.000114 0.097071 23 1 0 2.076337 0.000248 1.474940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.517762 2.202320 0.000000 4 H 2.249805 2.479744 1.078176 0.000000 5 C 2.408168 3.364014 1.342041 2.161975 0.000000 6 H 3.446356 4.330942 2.161975 2.616666 1.078176 7 C 2.604743 3.711633 2.408168 3.446355 1.517762 8 H 3.711634 4.818315 3.364013 4.330942 2.202320 9 C 2.535103 3.504529 2.861110 3.854843 2.472579 10 H 3.287207 4.181822 3.277573 4.128402 2.762420 11 H 3.291467 4.197600 3.865602 4.890233 3.436723 12 C 1.550694 2.200353 2.472579 3.289271 2.861110 13 H 2.180659 2.525019 3.436723 4.219961 3.865602 14 H 2.183263 2.513242 2.762419 3.313148 3.277570 15 C 1.553765 2.200611 2.448768 3.268116 2.843702 16 H 2.217047 2.514427 2.808983 3.358853 3.345797 17 C 2.543811 3.513835 2.843700 3.841344 2.448766 18 H 3.365694 4.264333 3.345790 4.209964 2.808977 19 O 2.482663 2.798268 3.750814 4.548875 4.144456 20 O 3.492239 4.357596 4.144457 5.172230 3.750814 21 C 3.371820 3.955208 4.480540 5.440015 4.480538 22 H 4.344130 4.815909 5.456985 6.380087 5.456984 23 H 3.506117 4.072163 4.683718 5.658365 4.683715 6 7 8 9 10 6 H 0.000000 7 C 2.249805 0.000000 8 H 2.479745 1.107136 0.000000 9 C 3.289271 1.550694 2.200353 0.000000 10 H 3.313150 2.183263 2.513241 1.103602 0.000000 11 H 4.219961 2.180660 2.525020 1.104779 1.769641 12 C 3.854843 2.535104 3.504529 1.544143 2.190440 13 H 4.890233 3.291469 4.197601 2.196357 2.922691 14 H 4.128399 3.287206 4.181821 2.190440 2.318496 15 C 3.841347 2.543811 3.513834 2.969046 3.976434 16 H 4.209974 3.365698 4.264337 4.015010 4.972716 17 C 3.268115 1.553765 2.200611 2.531858 3.493003 18 H 3.358846 2.217047 2.514429 3.509813 4.361193 19 O 5.172230 3.492234 4.357590 3.485159 4.566929 20 O 4.548873 2.482664 2.798266 2.927533 3.935442 21 C 5.440013 3.371815 3.955199 3.273590 4.345586 22 H 6.380085 4.344127 4.815903 4.348807 5.406947 23 H 5.658360 3.506107 4.072147 2.918524 3.886246 11 12 13 14 15 11 H 0.000000 12 C 2.196357 0.000000 13 H 2.333622 1.104779 0.000000 14 H 2.922691 1.103602 1.769641 0.000000 15 C 3.369864 2.531856 2.778754 3.493002 0.000000 16 H 4.460610 3.509812 3.761903 4.361192 1.106825 17 C 2.778755 2.969049 3.369870 3.976436 1.557462 18 H 3.761906 4.015011 4.460615 4.972715 2.249305 19 O 3.480319 2.927526 2.590063 3.935436 1.443789 20 O 2.590071 3.485171 3.480335 4.566939 2.385648 21 C 2.842018 3.273595 2.842027 4.345592 2.353855 22 H 3.824354 4.348810 3.824361 5.406951 3.158710 23 H 2.275763 2.918532 2.275780 3.886256 2.944544 16 17 18 19 20 16 H 0.000000 17 C 2.249305 0.000000 18 H 2.461898 1.106825 0.000000 19 O 2.020032 2.385648 3.127593 0.000000 20 O 3.127588 1.443788 2.020031 2.315813 0.000000 21 C 3.118178 2.353854 3.118180 1.438913 1.438912 22 H 3.667786 3.158711 3.667791 2.055384 2.055383 23 H 3.880488 2.944541 3.880487 2.083025 2.083025 21 22 23 21 C 0.000000 22 H 1.100100 0.000000 23 H 1.099728 1.860873 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947750 1.1846565 1.0819606 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1595618181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000548 0.000000 0.000829 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670889476 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-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 0.000006951 -0.000000096 -0.000001989 2 1 0.000000017 -0.000000549 0.000000001 3 6 0.000001129 0.000001254 0.000009528 4 1 0.000002106 -0.000001218 0.000002421 5 6 0.000001115 -0.000001225 0.000009526 6 1 0.000002103 0.000001222 0.000002414 7 6 0.000006916 0.000000086 -0.000002017 8 1 0.000000011 0.000000547 -0.000000002 9 6 -0.000004891 -0.000003600 0.000000295 10 1 0.000000749 0.000000228 0.000000018 11 1 0.000005824 -0.000000156 0.000001657 12 6 -0.000004872 0.000003548 0.000000314 13 1 0.000005830 0.000000146 0.000001662 14 1 0.000000754 -0.000000233 0.000000021 15 6 0.000029218 0.000007921 -0.000013497 16 1 -0.000003550 -0.000003705 0.000000002 17 6 0.000029174 -0.000007883 -0.000013465 18 1 -0.000003537 0.000003692 -0.000000008 19 8 0.000132387 -0.000210902 0.000147830 20 8 0.000132277 0.000210701 0.000147787 21 6 -0.000007028 0.000000196 -0.000017512 22 1 -0.000366582 0.000000030 0.000086929 23 1 0.000033901 -0.000000005 -0.000361913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366582 RMS 0.000080283 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 = 0.000000730 at pt 23 Maximum DWI gradient std dev = 0.547405800 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25370 NET REACTION COORDINATE UP TO THIS POINT = 5.10502 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 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 -1.130497 1.358580 0.126836 2 1 0 -0.955017 2.429572 0.028604 3 6 0 -2.040936 0.708689 -0.680476 4 1 0 -2.629987 1.245307 -1.417539 5 6 0 -2.040814 -0.709036 -0.680320 6 1 0 -2.629768 -1.245927 -1.417257 7 6 0 -1.130230 -1.358564 0.127135 8 1 0 -0.954582 -2.429559 0.029201 9 6 0 -0.722153 -0.770157 1.453162 10 1 0 -1.439090 -1.141147 2.216258 11 1 0 0.269465 -1.160571 1.757146 12 6 0 -0.722165 0.770563 1.452951 13 1 0 0.269520 1.161075 1.756607 14 1 0 -1.438925 1.141762 2.216106 15 6 0 0.622334 0.693132 -0.986860 16 1 0 0.332399 1.423158 -1.718351 17 6 0 0.622329 -0.693338 -0.986679 18 1 0 0.332520 -1.423506 -1.718087 19 8 0 1.677908 1.165368 -0.178783 20 8 0 1.677948 -1.165355 -0.178508 21 6 0 2.342822 0.000080 0.379061 22 1 0 3.384673 0.000058 0.031985 23 1 0 2.199397 0.000207 1.467141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089710 0.000000 3 C 1.379496 2.154867 0.000000 4 H 2.155549 2.509848 1.085449 0.000000 5 C 2.399003 3.395938 1.417726 2.170270 0.000000 6 H 3.378682 4.290058 2.170275 2.491234 1.085446 7 C 2.717144 3.793466 2.398991 3.378673 1.379505 8 H 3.793478 4.859131 3.395940 4.290067 2.154882 9 C 2.541143 3.510251 2.911801 3.992850 2.508854 10 H 3.272544 4.215471 3.489295 4.507535 2.989808 11 H 3.311182 4.168494 3.843707 4.926834 3.388585 12 C 1.507010 2.198931 2.508883 3.479206 2.911854 13 H 2.157593 2.468718 3.388544 4.299934 3.843640 14 H 2.123013 2.584142 2.990009 3.825274 3.489557 15 C 2.180724 2.556252 2.680880 3.326856 3.025293 16 H 2.355621 2.392103 2.687074 2.982926 3.354981 17 C 2.919363 3.642991 3.025297 3.810714 2.680752 18 H 3.644744 4.422091 3.355024 3.998667 2.687032 19 O 2.831585 2.928057 3.780218 4.483175 4.194499 20 O 3.788252 4.460819 4.194534 5.089675 3.780110 21 C 3.738059 4.111082 4.565313 5.432052 4.565238 22 H 4.716073 4.973475 5.517879 6.310934 5.517799 23 H 3.837941 4.233383 4.805687 5.761476 4.805622 6 7 8 9 10 6 H 0.000000 7 C 2.155562 0.000000 8 H 2.509875 1.089712 0.000000 9 C 3.479174 1.507016 2.198932 0.000000 10 H 3.825065 2.122993 2.584177 1.110831 0.000000 11 H 4.299961 2.157610 2.468687 1.108213 1.769271 12 C 3.992902 2.541158 3.510251 1.540720 2.179737 13 H 4.926757 3.311051 4.168334 2.192066 2.903593 14 H 4.507825 3.272724 4.215622 2.179743 2.282909 15 C 3.810690 2.919233 3.642835 3.146835 4.227767 16 H 3.998637 3.644596 4.421955 3.997650 5.019460 17 C 3.326693 2.180498 2.555998 2.786819 3.835203 18 H 2.982815 2.355568 2.392027 3.405293 4.324049 19 O 5.089620 3.788068 4.460578 3.488524 4.557621 20 O 4.483013 2.831362 2.927724 2.928995 3.930829 21 C 5.431937 3.737843 4.110769 3.337818 4.356667 22 H 6.310806 4.715852 4.973147 4.413502 5.416834 23 H 5.761375 3.837746 4.233087 3.021442 3.886188 11 12 13 14 15 11 H 0.000000 12 C 2.192064 0.000000 13 H 2.321647 1.108217 0.000000 14 H 2.903442 1.110828 1.769264 0.000000 15 C 3.330211 2.786817 2.805363 3.835237 0.000000 16 H 4.331131 3.405163 3.485394 4.323970 1.073349 17 C 2.805600 3.146817 3.330006 4.227787 1.386470 18 H 3.485736 3.997721 4.330996 5.019610 2.258061 19 O 3.337893 2.928955 2.393598 3.930737 1.410755 20 O 2.393868 3.488550 3.337756 4.557615 2.285111 21 C 2.746823 3.337818 2.746657 4.356579 2.303507 22 H 3.745366 4.413496 3.745192 5.416730 3.024717 23 H 2.270716 3.021453 2.270646 3.886062 2.998232 16 17 18 19 20 16 H 0.000000 17 C 2.258087 0.000000 18 H 2.846663 1.073355 0.000000 19 O 2.060854 2.285110 3.298755 0.000000 20 O 3.298790 1.410770 2.060854 2.330723 0.000000 21 C 3.235133 2.303512 3.235110 1.452996 1.452990 22 H 3.795427 3.024734 3.795381 2.077358 2.077356 23 H 3.956998 2.998230 3.957002 2.082935 2.082932 21 22 23 21 C 0.000000 22 H 1.098142 0.000000 23 H 1.097492 1.861331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8963018 1.0946217 1.0204659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2034904129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= 0.006332 0.000001 -0.004124 Rot= 1.000000 0.000000 -0.000284 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643700542167E-02 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-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 -0.010247388 0.003165379 0.005034529 2 1 -0.000149852 0.000058549 0.000150742 3 6 0.000567555 0.002791100 0.001066306 4 1 0.000442052 -0.000172394 -0.000421664 5 6 0.000567925 -0.002789112 0.001066791 6 1 0.000442092 0.000172303 -0.000422031 7 6 -0.010250600 -0.003166571 0.005037676 8 1 -0.000150378 -0.000058923 0.000150368 9 6 0.000097350 0.000039657 -0.000511600 10 1 0.000172473 0.000070633 0.000182432 11 1 0.000032238 -0.000035002 -0.000281998 12 6 0.000097214 -0.000039779 -0.000513422 13 1 0.000031554 0.000035384 -0.000280802 14 1 0.000171103 -0.000070849 0.000181547 15 6 0.009023385 -0.002851800 -0.007082170 16 1 -0.000747530 0.000109676 0.000968365 17 6 0.009027499 0.002850917 -0.007084419 18 1 -0.000747337 -0.000110081 0.000968090 19 8 0.000370068 0.000299570 0.000619147 20 8 0.000369874 -0.000298545 0.000618687 21 6 0.000798078 -0.000000281 0.000489497 22 1 0.000052831 0.000000053 0.000035151 23 1 0.000029794 0.000000116 0.000028776 ------------------------------------------------------------------- Cartesian Forces: Max 0.010250600 RMS 0.002913573 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 = 0.000019948 at pt 18 Maximum DWI gradient std dev = 0.029374235 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146875 1.363254 0.134391 2 1 0 -0.958653 2.431576 0.031829 3 6 0 -2.039803 0.713308 -0.678546 4 1 0 -2.622524 1.242729 -1.425746 5 6 0 -2.039680 -0.713652 -0.678389 6 1 0 -2.622302 -1.243347 -1.425468 7 6 0 -1.146614 -1.363241 0.134695 8 1 0 -0.958226 -2.431564 0.032423 9 6 0 -0.722097 -0.770105 1.452492 10 1 0 -1.435636 -1.139877 2.220265 11 1 0 0.270421 -1.161008 1.751895 12 6 0 -0.722112 0.770510 1.452279 13 1 0 0.270461 1.161517 1.751376 14 1 0 -1.435493 1.140488 2.220095 15 6 0 0.636554 0.687867 -0.997714 16 1 0 0.318115 1.428811 -1.704714 17 6 0 0.636556 -0.688074 -0.997537 18 1 0 0.318240 -1.429163 -1.704450 19 8 0 1.678490 1.165750 -0.178034 20 8 0 1.678530 -1.165737 -0.177759 21 6 0 2.344077 0.000080 0.379798 22 1 0 3.385844 0.000059 0.032653 23 1 0 2.200013 0.000208 1.467708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089614 0.000000 3 C 1.371357 2.150805 0.000000 4 H 2.150835 2.511244 1.085429 0.000000 5 C 2.402343 3.400807 1.426960 2.173862 0.000000 6 H 3.377043 4.289115 2.173867 2.486077 1.085427 7 C 2.726495 3.800861 2.402333 3.377035 1.371364 8 H 3.800872 4.863140 3.400809 4.289122 2.150818 9 C 2.543432 3.510699 2.911733 3.993417 2.505967 10 H 3.271073 4.215690 3.493196 4.514300 2.991444 11 H 3.316164 4.168442 3.841515 4.923869 3.382747 12 C 1.506186 2.198356 2.505992 3.481032 2.911781 13 H 2.159671 2.465890 3.382711 4.297680 3.841454 14 H 2.117330 2.585110 2.991621 3.835577 3.493435 15 C 2.217753 2.577822 2.695442 3.333567 3.037837 16 H 2.352190 2.377237 2.669222 2.959697 3.347042 17 C 2.944458 3.651918 3.037849 3.812212 2.695320 18 H 3.650409 4.421586 3.347092 3.983061 2.669184 19 O 2.849439 2.932726 3.779011 4.478999 4.196105 20 O 3.804754 4.465348 4.196142 5.085002 3.778902 21 C 3.755691 4.115979 4.565873 5.428747 4.565797 22 H 4.734363 4.978648 5.518349 6.306476 5.518268 23 H 3.851920 4.236800 4.805306 5.759583 4.805240 6 7 8 9 10 6 H 0.000000 7 C 2.150846 0.000000 8 H 2.511266 1.089616 0.000000 9 C 3.481005 1.506192 2.198362 0.000000 10 H 3.835395 2.117316 2.585154 1.111461 0.000000 11 H 4.297705 2.159682 2.465861 1.107943 1.769307 12 C 3.993466 2.543447 3.510700 1.540615 2.179105 13 H 4.923799 3.316047 4.168297 2.192184 2.902937 14 H 4.514568 3.271239 4.215832 2.179109 2.280365 15 C 3.812179 2.944331 3.651760 3.158342 4.241463 16 H 3.983022 3.650261 4.421446 3.985627 5.007919 17 C 3.333408 2.217542 2.577577 2.802732 3.853875 18 H 2.959586 2.352147 2.377162 3.388648 4.308497 19 O 5.084944 3.804578 4.465113 3.488405 4.556922 20 O 4.478835 2.849224 2.932401 2.928695 3.930550 21 C 5.428630 3.755482 4.115673 3.338455 4.355807 22 H 6.306346 4.734150 4.978327 4.414100 5.415881 23 H 5.759481 3.851731 4.236512 3.021976 3.883823 11 12 13 14 15 11 H 0.000000 12 C 2.192179 0.000000 13 H 2.322525 1.107947 0.000000 14 H 2.902798 1.111458 1.769299 0.000000 15 C 3.333578 2.802725 2.813514 3.853900 0.000000 16 H 4.319442 3.388515 3.466738 4.308410 1.072497 17 C 2.813734 3.158329 3.333397 4.241484 1.375941 18 H 3.467061 3.985702 4.319333 5.008067 2.254465 19 O 3.334830 2.928656 2.388553 3.930465 1.409212 20 O 2.388799 3.488432 3.334717 4.556920 2.279011 21 C 2.744235 3.338456 2.744093 4.355729 2.299180 22 H 3.742958 4.414095 3.742807 5.415790 3.015515 23 H 2.269915 3.021989 2.269863 3.883714 2.999264 16 17 18 19 20 16 H 0.000000 17 C 2.254486 0.000000 18 H 2.857974 1.072503 0.000000 19 O 2.061691 2.279008 3.303604 0.000000 20 O 3.303634 1.409223 2.061690 2.331488 0.000000 21 C 3.238979 2.299182 3.238957 1.453606 1.453600 22 H 3.804042 3.015528 3.803997 2.078048 2.078046 23 H 3.955591 2.999261 3.955598 2.083013 2.083011 21 22 23 21 C 0.000000 22 H 1.098084 0.000000 23 H 1.097407 1.861606 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911529 1.0907002 1.0171072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9631543296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000119 0.000000 0.000183 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888147743422E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-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 -0.015962196 0.005023113 0.008027937 2 1 -0.000410719 0.000190041 0.000337761 3 6 0.000609224 0.003795953 0.001496749 4 1 0.000636701 -0.000238629 -0.000659927 5 6 0.000609940 -0.003794401 0.001497858 6 1 0.000636867 0.000238772 -0.000660171 7 6 -0.015968159 -0.005024526 0.008032781 8 1 -0.000410680 -0.000189917 0.000337659 9 6 -0.000122968 0.000016521 -0.000601531 10 1 0.000336688 0.000125820 0.000385501 11 1 0.000076206 -0.000038587 -0.000501895 12 6 -0.000124938 -0.000016788 -0.000602464 13 1 0.000075616 0.000038762 -0.000501304 14 1 0.000335797 -0.000126017 0.000384973 15 6 0.014168710 -0.004024261 -0.011225490 16 1 -0.001040972 0.000272092 0.001236875 17 6 0.014173651 0.004022972 -0.011230056 18 1 -0.001041081 -0.000272194 0.001236954 19 8 0.000950055 0.000492328 0.001051092 20 8 0.000949623 -0.000491613 0.001050550 21 6 0.001361105 0.000000543 0.000799358 22 1 0.000100825 0.000000022 0.000058262 23 1 0.000060705 -0.000000008 0.000048529 ------------------------------------------------------------------- Cartesian Forces: Max 0.015968159 RMS 0.004546146 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 = 0.000016887 at pt 45 Maximum DWI gradient std dev = 0.018688254 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51523 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163056 1.368286 0.142484 2 1 0 -0.964783 2.434361 0.036500 3 6 0 -2.039240 0.717049 -0.677036 4 1 0 -2.615340 1.240183 -1.433791 5 6 0 -2.039116 -0.717391 -0.676878 6 1 0 -2.615117 -1.240800 -1.433516 7 6 0 -1.162801 -1.368274 0.142792 8 1 0 -0.964355 -2.434347 0.037093 9 6 0 -0.722362 -0.770106 1.452003 10 1 0 -1.431236 -1.138347 2.225610 11 1 0 0.271579 -1.161355 1.745548 12 6 0 -0.722379 0.770510 1.451789 13 1 0 0.271613 1.161866 1.745034 14 1 0 -1.431102 1.138956 2.225434 15 6 0 0.650941 0.683758 -1.009050 16 1 0 0.305901 1.433744 -1.692514 17 6 0 0.650947 -0.683967 -1.008877 18 1 0 0.306023 -1.434098 -1.692248 19 8 0 1.679362 1.166133 -0.177211 20 8 0 1.679402 -1.166119 -0.176936 21 6 0 2.345507 0.000081 0.380616 22 1 0 3.387199 0.000059 0.033389 23 1 0 2.200829 0.000208 1.468349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089523 0.000000 3 C 1.365072 2.147732 0.000000 4 H 2.147134 2.512400 1.085468 0.000000 5 C 2.406010 3.405384 1.434440 2.176477 0.000000 6 H 3.376328 4.288515 2.176481 2.480984 1.085466 7 C 2.736561 3.809271 2.406000 3.376320 1.365077 8 H 3.809279 4.868708 3.405386 4.288523 2.147744 9 C 2.545932 3.511556 2.911804 3.994050 2.503748 10 H 3.270251 4.215925 3.498215 4.522247 2.995189 11 H 3.320704 4.168766 3.838905 4.920354 3.377064 12 C 1.505262 2.197773 2.503773 3.482882 2.911850 13 H 2.160798 2.463130 3.377028 4.294829 3.838845 14 H 2.112610 2.585916 2.995357 3.847414 3.498445 15 C 2.255037 2.601605 2.710796 3.340450 3.051223 16 H 2.351453 2.367565 2.654153 2.939056 3.340359 17 C 2.971192 3.664338 3.051241 3.814648 2.710679 18 H 3.657566 4.423629 3.340411 3.968998 2.654114 19 O 2.867474 2.940336 3.778822 4.475371 4.198143 20 O 3.821623 4.472218 4.198180 5.080825 3.778713 21 C 3.773421 4.123368 4.567130 5.425859 4.567054 22 H 4.752764 4.986541 5.519512 6.302460 5.519430 23 H 3.865912 4.242216 4.805697 5.758076 4.805630 6 7 8 9 10 6 H 0.000000 7 C 2.147142 0.000000 8 H 2.512421 1.089525 0.000000 9 C 3.482858 1.505266 2.197779 0.000000 10 H 3.847242 2.112594 2.585962 1.112012 0.000000 11 H 4.294855 2.160807 2.463100 1.107774 1.769341 12 C 3.994098 2.545946 3.511556 1.540615 2.178304 13 H 4.920284 3.320592 4.168624 2.192343 2.902004 14 H 4.522505 3.270410 4.216062 2.178307 2.277303 15 C 3.814608 2.971067 3.664175 3.171193 4.256589 16 H 3.968956 3.657422 4.423485 3.975206 4.998498 17 C 3.340293 2.254840 2.601362 2.819456 3.873481 18 H 2.938940 2.351415 2.367485 3.374134 4.295946 19 O 5.080766 3.821454 4.471982 3.488787 4.556314 20 O 4.475205 2.867265 2.940010 2.928949 3.930530 21 C 5.425741 3.773219 4.123062 3.339593 4.354746 22 H 6.302329 4.752558 4.986218 4.415214 5.414713 23 H 5.757974 3.865728 4.241927 3.023028 3.880935 11 12 13 14 15 11 H 0.000000 12 C 2.192338 0.000000 13 H 2.323221 1.107777 0.000000 14 H 2.901868 1.112010 1.769334 0.000000 15 C 3.337089 2.819443 2.820895 3.873498 0.000000 16 H 4.307666 3.374001 3.448453 4.295857 1.071753 17 C 2.821113 3.171184 3.336918 4.256612 1.367725 18 H 3.448771 3.975284 4.307566 4.998644 2.251898 19 O 3.331074 2.928911 2.382604 3.930448 1.407938 20 O 2.382841 3.488815 3.330969 4.556312 2.274245 21 C 2.741013 3.339596 2.740879 4.354671 2.295679 22 H 3.739982 4.415211 3.739840 5.414625 3.006864 23 H 2.268937 3.023042 2.268894 3.880831 3.001149 16 17 18 19 20 16 H 0.000000 17 C 2.251914 0.000000 18 H 2.867842 1.071758 0.000000 19 O 2.062560 2.274242 3.307960 0.000000 20 O 3.307986 1.407947 2.062559 2.332253 0.000000 21 C 3.242415 2.295680 3.242396 1.454167 1.454161 22 H 3.811639 3.006873 3.811597 2.078651 2.078649 23 H 3.954343 3.001146 3.954352 2.083069 2.083067 21 22 23 21 C 0.000000 22 H 1.098039 0.000000 23 H 1.097312 1.861876 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852600 1.0863057 1.0134000 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6735671797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000105 0.000000 0.000193 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120604684999E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.49D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-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 -0.018426733 0.006095528 0.009777428 2 1 -0.000744748 0.000312154 0.000542626 3 6 0.000176947 0.003602507 0.001364747 4 1 0.000696256 -0.000259612 -0.000747792 5 6 0.000177466 -0.003601030 0.001365797 6 1 0.000696437 0.000259746 -0.000748068 7 6 -0.018433202 -0.006097140 0.009783004 8 1 -0.000744659 -0.000311999 0.000542553 9 6 -0.000541609 -0.000044130 -0.000435541 10 1 0.000490217 0.000167917 0.000583474 11 1 0.000110714 -0.000029282 -0.000687338 12 6 -0.000543726 0.000043791 -0.000436595 13 1 0.000110097 0.000029395 -0.000686854 14 1 0.000489465 -0.000167884 0.000582766 15 6 0.016632563 -0.003581499 -0.013488773 16 1 -0.000994240 0.000300027 0.001202731 17 6 0.016638112 0.003580024 -0.013494035 18 1 -0.000994452 -0.000300102 0.001202889 19 8 0.001593910 0.000577804 0.001311833 20 8 0.001593234 -0.000576874 0.001311019 21 6 0.001786747 0.000000649 0.001012630 22 1 0.000140092 0.000000032 0.000076903 23 1 0.000091113 -0.000000022 0.000064595 ------------------------------------------------------------------- Cartesian Forces: Max 0.018433202 RMS 0.005307387 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 = 0.000011142 at pt 45 Maximum DWI gradient std dev = 0.010330350 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77285 # 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 -1.179031 1.373526 0.150971 2 1 0 -0.973805 2.437961 0.042786 3 6 0 -2.039175 0.720002 -0.675897 4 1 0 -2.608576 1.237751 -1.441495 5 6 0 -2.039051 -0.720343 -0.675738 6 1 0 -2.608352 -1.238367 -1.441224 7 6 0 -1.178782 -1.373516 0.151284 8 1 0 -0.973375 -2.437946 0.043379 9 6 0 -0.722991 -0.770159 1.451753 10 1 0 -1.425808 -1.136637 2.232343 11 1 0 0.272931 -1.161551 1.738065 12 6 0 -0.723009 0.770563 1.451539 13 1 0 0.272959 1.162063 1.737555 14 1 0 -1.425681 1.137247 2.232160 15 6 0 0.665399 0.680725 -1.020764 16 1 0 0.296296 1.437884 -1.682340 17 6 0 0.665411 -0.680935 -1.020596 18 1 0 0.296416 -1.438239 -1.682073 19 8 0 1.680556 1.166507 -0.176346 20 8 0 1.680595 -1.166492 -0.176072 21 6 0 2.347126 0.000081 0.381511 22 1 0 3.388779 0.000060 0.034243 23 1 0 2.201856 0.000208 1.469065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089424 0.000000 3 C 1.360387 2.145438 0.000000 4 H 2.144291 2.513180 1.085552 0.000000 5 C 2.409849 3.409679 1.440345 2.178274 0.000000 6 H 3.376393 4.288289 2.178278 2.476119 1.085551 7 C 2.747042 3.818527 2.409838 3.376385 1.360391 8 H 3.818532 4.875907 3.409680 4.288296 2.145449 9 C 2.548606 3.512853 2.912012 3.994750 2.502142 10 H 3.270158 4.216186 3.504453 4.531418 3.001051 11 H 3.324707 4.169510 3.835790 4.916233 3.371405 12 C 1.504326 2.197203 2.502165 3.484720 2.912056 13 H 2.161074 2.460605 3.371369 4.291309 3.835730 14 H 2.109031 2.586389 3.001210 3.860711 3.504673 15 C 2.292348 2.627928 2.726756 3.347568 3.065304 16 H 2.354094 2.364185 2.642481 2.921702 3.335421 17 C 2.999224 3.680397 3.065326 3.818050 2.726645 18 H 3.666472 4.428717 3.335473 3.956992 2.642440 19 O 2.885694 2.951312 3.779592 4.472397 4.200603 20 O 3.838764 4.481721 4.200640 5.077270 3.779482 21 C 3.791211 4.133591 4.569030 5.423483 4.568953 22 H 4.771260 4.997557 5.521349 6.299044 5.521267 23 H 3.879919 4.249910 4.806798 5.757007 4.806731 6 7 8 9 10 6 H 0.000000 7 C 2.144299 0.000000 8 H 2.513201 1.089425 0.000000 9 C 3.484698 1.504329 2.197208 0.000000 10 H 3.860551 2.109014 2.586439 1.112465 0.000000 11 H 4.291336 2.161081 2.460574 1.107711 1.769364 12 C 3.994795 2.548620 3.512851 1.540722 2.177383 13 H 4.916162 3.324600 4.169370 2.192506 2.900802 14 H 4.531666 3.270311 4.216319 2.177385 2.273884 15 C 3.818003 2.999101 3.680230 3.185284 4.273016 16 H 3.956947 3.666333 4.428569 3.966981 4.991848 17 C 3.347413 2.292164 2.627689 2.836923 3.893903 18 H 2.921580 2.354060 2.364100 3.362498 4.287152 19 O 5.077210 3.838602 4.481485 3.489759 4.555848 20 O 4.472230 2.885491 2.950985 2.929867 3.930788 21 C 5.423363 3.791015 4.133284 3.341303 4.353475 22 H 6.298911 4.771061 4.997234 4.416925 5.413315 23 H 5.756904 3.879739 4.249619 3.024647 3.877493 11 12 13 14 15 11 H 0.000000 12 C 2.192501 0.000000 13 H 2.323615 1.107714 0.000000 14 H 2.900670 1.112463 1.769357 0.000000 15 C 3.340532 2.836905 2.827370 3.893911 0.000000 16 H 4.296135 3.362365 3.431079 4.287061 1.071079 17 C 2.827586 3.185280 3.340368 4.273040 1.361661 18 H 3.431392 3.967059 4.296042 4.991990 2.250220 19 O 3.326594 2.929830 2.375787 3.930707 1.406971 20 O 2.376018 3.489787 3.326496 4.555847 2.270758 21 C 2.737136 3.341307 2.737011 4.353403 2.293001 22 H 3.736423 4.416922 3.736290 5.413230 2.998857 23 H 2.267773 3.024663 2.267739 3.877395 3.003839 16 17 18 19 20 16 H 0.000000 17 C 2.250232 0.000000 18 H 2.876123 1.071083 0.000000 19 O 2.063453 2.270753 3.311760 0.000000 20 O 3.311783 1.406978 2.063453 2.332999 0.000000 21 C 3.245406 2.293001 3.245390 1.454671 1.454667 22 H 3.818042 2.998862 3.818004 2.079176 2.079175 23 H 3.953407 3.003836 3.953416 2.083119 2.083117 21 22 23 21 C 0.000000 22 H 1.098014 0.000000 23 H 1.097214 1.862123 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787077 1.0814498 1.0093745 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3359059603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155407606052E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-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 -0.019082143 0.006442070 0.010519219 2 1 -0.001074602 0.000410277 0.000728279 3 6 -0.000276555 0.002986968 0.001090906 4 1 0.000676306 -0.000252689 -0.000740635 5 6 -0.000276266 -0.002985615 0.001091838 6 1 0.000676497 0.000252820 -0.000740906 7 6 -0.019088538 -0.006443647 0.010524991 8 1 -0.001074540 -0.000410150 0.000728265 9 6 -0.001005971 -0.000106522 -0.000140069 10 1 0.000616986 0.000186207 0.000740007 11 1 0.000131713 -0.000010512 -0.000827504 12 6 -0.001007986 0.000106213 -0.000141364 13 1 0.000131105 0.000010575 -0.000827082 14 1 0.000616294 -0.000186087 0.000739287 15 6 0.017425364 -0.002740727 -0.014419980 16 1 -0.000772778 0.000268613 0.001000525 17 6 0.017430845 0.002739105 -0.014425275 18 1 -0.000773032 -0.000268674 0.001000718 19 8 0.002180002 0.000569276 0.001398119 20 8 0.002179298 -0.000568180 0.001397100 21 6 0.002081978 0.000000672 0.001134212 22 1 0.000170864 0.000000040 0.000094395 23 1 0.000115157 -0.000000033 0.000074954 ------------------------------------------------------------------- Cartesian Forces: Max 0.019088538 RMS 0.005551051 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 = 0.000006718 at pt 34 Maximum DWI gradient std dev = 0.007207702 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03047 # 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 -1.194823 1.378779 0.159679 2 1 0 -0.985763 2.442283 0.050662 3 6 0 -2.039483 0.722309 -0.675039 4 1 0 -2.602323 1.235477 -1.448702 5 6 0 -2.039358 -0.722649 -0.674880 6 1 0 -2.602096 -1.236092 -1.448433 7 6 0 -1.194580 -1.378769 0.159997 8 1 0 -0.985333 -2.442267 0.051255 9 6 0 -0.723988 -0.770256 1.451767 10 1 0 -1.419397 -1.134897 2.240301 11 1 0 0.274426 -1.161556 1.729516 12 6 0 -0.724009 0.770660 1.451551 13 1 0 0.274447 1.162068 1.729010 14 1 0 -1.419276 1.135508 2.240111 15 6 0 0.679847 0.678526 -1.032710 16 1 0 0.289504 1.441242 -1.674456 17 6 0 0.679863 -0.678737 -1.032546 18 1 0 0.289621 -1.441598 -1.674187 19 8 0 1.682064 1.166845 -0.175487 20 8 0 1.682103 -1.166830 -0.175213 21 6 0 2.348924 0.000082 0.382466 22 1 0 3.390595 0.000060 0.035255 23 1 0 2.203064 0.000207 1.469843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089327 0.000000 3 C 1.356892 2.143661 0.000000 4 H 2.142074 2.513512 1.085673 0.000000 5 C 2.413654 3.413689 1.444957 2.179447 0.000000 6 H 3.376979 4.288387 2.179451 2.471569 1.085672 7 C 2.757548 3.828316 2.413643 3.376972 1.356895 8 H 3.828319 4.884550 3.413689 4.288395 2.143671 9 C 2.551377 3.514546 2.912315 3.995476 2.501018 10 H 3.270778 4.216489 3.511827 4.541667 3.008751 11 H 3.328119 4.170645 3.832101 4.911468 3.365613 12 C 1.503465 2.196663 2.501039 3.486487 2.912357 13 H 2.160675 2.458440 3.365577 4.287079 3.832041 14 H 2.106598 2.586364 3.008902 3.875169 3.512039 15 C 2.329493 2.656839 2.743100 3.354979 3.079839 16 H 2.360335 2.367366 2.634364 2.907914 3.332442 17 C 3.028072 3.699786 3.079867 3.822322 2.742994 18 H 3.677114 4.436918 3.332494 3.947267 2.634321 19 O 2.904089 2.965668 3.781147 4.470096 4.203399 20 O 3.856032 4.493799 4.203436 5.074363 3.781037 21 C 3.809014 4.146635 4.571438 5.421645 4.571361 22 H 4.789823 5.011706 5.523758 6.296304 5.523675 23 H 3.893921 4.259862 4.808445 5.756348 4.808378 6 7 8 9 10 6 H 0.000000 7 C 2.142081 0.000000 8 H 2.513533 1.089328 0.000000 9 C 3.486467 1.503467 2.196669 0.000000 10 H 3.875020 2.106581 2.586416 1.112809 0.000000 11 H 4.287108 2.160682 2.458408 1.107741 1.769364 12 C 3.995519 2.551390 3.514543 1.540916 2.176429 13 H 4.911397 3.328017 4.170508 2.192628 2.899410 14 H 4.541906 3.270925 4.216618 2.176430 2.270406 15 C 3.822269 3.027951 3.699615 3.200367 4.290447 16 H 3.947221 3.676980 4.436769 3.961206 4.988202 17 C 3.354827 2.329322 2.656603 2.854993 3.914908 18 H 2.907788 2.360303 2.367276 3.354056 4.282292 19 O 5.074301 3.855876 4.493563 3.491333 4.555559 20 O 4.469928 2.903892 2.965340 2.931487 3.931289 21 C 5.421524 3.808824 4.146328 3.343594 4.352009 22 H 6.296169 4.789630 5.011383 4.419240 5.411689 23 H 5.756243 3.893745 4.259571 3.026809 3.873537 11 12 13 14 15 11 H 0.000000 12 C 2.192622 0.000000 13 H 2.323624 1.107744 0.000000 14 H 2.899282 1.112806 1.769358 0.000000 15 C 3.343674 2.854969 2.832888 3.914908 0.000000 16 H 4.285067 3.353924 3.414929 4.282199 1.070487 17 C 2.833104 3.200366 3.343518 4.290472 1.357262 18 H 3.415237 3.961284 4.284980 4.988340 2.249154 19 O 3.321435 2.931450 2.368231 3.931209 1.406316 20 O 2.368454 3.491361 3.321344 4.555558 2.268293 21 C 2.732671 3.343599 2.732554 4.351939 2.291032 22 H 3.732342 4.419239 3.732217 5.411606 2.991491 23 H 2.266444 3.026827 2.266418 3.873444 3.007170 16 17 18 19 20 16 H 0.000000 17 C 2.249163 0.000000 18 H 2.882840 1.070490 0.000000 19 O 2.064322 2.268288 3.314962 0.000000 20 O 3.314981 1.406322 2.064322 2.333675 0.000000 21 C 3.247935 2.291030 3.247921 1.455112 1.455108 22 H 3.823203 2.991493 3.823167 2.079634 2.079633 23 H 3.952835 3.007168 3.952845 2.083169 2.083167 21 22 23 21 C 0.000000 22 H 1.098013 0.000000 23 H 1.097117 1.862329 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717059 1.0761961 1.0051021 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9589887478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000073 0.000000 0.000200 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190763852547E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.37D-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 -0.018769256 0.006273133 0.010584805 2 1 -0.001358100 0.000475221 0.000878366 3 6 -0.000616436 0.002323788 0.000825068 4 1 0.000613295 -0.000230411 -0.000680093 5 6 -0.000616335 -0.002322551 0.000825895 6 1 0.000613479 0.000230537 -0.000680338 7 6 -0.018775227 -0.006274564 0.010590355 8 1 -0.001358103 -0.000475135 0.000878413 9 6 -0.001434876 -0.000152352 0.000190448 10 1 0.000709631 0.000180827 0.000842295 11 1 0.000138635 0.000012319 -0.000922489 12 6 -0.001436745 0.000152063 0.000188978 13 1 0.000138043 -0.000012298 -0.000922106 14 1 0.000708991 -0.000180646 0.000841572 15 6 0.017256999 -0.001951449 -0.014471304 16 1 -0.000490045 0.000214852 0.000732582 17 6 0.017261997 0.001949730 -0.014476257 18 1 -0.000490302 -0.000214903 0.000732784 19 8 0.002653718 0.000488731 0.001332808 20 8 0.002653123 -0.000487539 0.001331639 21 6 0.002272792 0.000000634 0.001184964 22 1 0.000194288 0.000000048 0.000111529 23 1 0.000130433 -0.000000037 0.000080087 ------------------------------------------------------------------- Cartesian Forces: Max 0.018775227 RMS 0.005497475 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 = 0.000004029 at pt 34 Maximum DWI gradient std dev = 0.005232516 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28812 # 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 -1.210461 1.383884 0.168484 2 1 0 -1.000556 2.447193 0.060049 3 6 0 -2.040057 0.724105 -0.674391 4 1 0 -2.596655 1.233393 -1.455303 5 6 0 -2.039932 -0.724444 -0.674231 6 1 0 -2.596427 -1.234006 -1.455037 7 6 0 -1.210222 -1.383876 0.168806 8 1 0 -1.000126 -2.447175 0.060643 9 6 0 -0.725348 -0.770384 1.452051 10 1 0 -1.412103 -1.133274 2.249256 11 1 0 0.275992 -1.161347 1.720007 12 6 0 -0.725369 0.770787 1.451834 13 1 0 0.276007 1.161860 1.719504 14 1 0 -1.411988 1.133887 2.249058 15 6 0 0.694237 0.676939 -1.044747 16 1 0 0.285525 1.443875 -1.668941 17 6 0 0.694256 -0.677151 -1.044587 18 1 0 0.285640 -1.444232 -1.668671 19 8 0 1.683873 1.167125 -0.174687 20 8 0 1.683911 -1.167109 -0.174414 21 6 0 2.350896 0.000082 0.383466 22 1 0 3.392653 0.000061 0.036463 23 1 0 2.204409 0.000207 1.470665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089240 0.000000 3 C 1.354244 2.142194 0.000000 4 H 2.140296 2.513392 1.085817 0.000000 5 C 2.417280 3.417419 1.448549 2.180169 0.000000 6 H 3.377880 4.288766 2.180173 2.467399 1.085816 7 C 2.767760 3.838343 2.417270 3.377873 1.354246 8 H 3.838344 4.894368 3.417418 4.288773 2.142204 9 C 2.554163 3.516562 2.912681 3.996201 2.500264 10 H 3.272057 4.216840 3.520212 4.552805 3.017961 11 H 3.330911 4.172121 3.827813 4.906065 3.359578 12 C 1.502727 2.196162 2.500283 3.488146 2.912721 13 H 2.159756 2.456723 3.359541 4.282139 3.827752 14 H 2.105208 2.585693 3.018103 3.890454 3.520416 15 C 2.366342 2.688251 2.759665 3.362762 3.094647 16 H 2.370169 2.376985 2.629739 2.897741 3.331487 17 C 3.057344 3.722114 3.094678 3.827396 2.759563 18 H 3.689403 4.448141 3.331537 3.939901 2.629694 19 O 2.922656 2.983258 3.783335 4.468477 4.206459 20 O 3.873310 4.508271 4.206496 5.072113 3.783224 21 C 3.826798 4.162352 4.574247 5.420368 4.574170 22 H 4.808436 5.028846 5.526653 6.294306 5.526570 23 H 3.907886 4.271928 4.810487 5.756062 4.810419 6 7 8 9 10 6 H 0.000000 7 C 2.140302 0.000000 8 H 2.513412 1.089240 0.000000 9 C 3.488129 1.502729 2.196167 0.000000 10 H 3.890315 2.105191 2.585747 1.113040 0.000000 11 H 4.282169 2.159762 2.456689 1.107851 1.769339 12 C 3.996242 2.554176 3.516559 1.541171 2.175531 13 H 4.905992 3.330812 4.171986 2.192671 2.897929 14 H 4.553035 3.272199 4.216965 2.175532 2.267161 15 C 3.827338 3.057226 3.721940 3.216203 4.308595 16 H 3.939853 3.689274 4.447991 3.957953 4.987575 17 C 3.362611 2.366182 2.688020 2.873529 3.936267 18 H 2.897609 2.370140 2.376892 3.348891 4.281258 19 O 5.072050 3.873161 4.508037 3.493502 4.555480 20 O 4.468307 2.922464 2.982932 2.933822 3.932001 21 C 5.420246 3.826614 4.162047 3.346455 4.350382 22 H 6.294170 4.808248 5.028525 4.422150 5.409860 23 H 5.755956 3.907713 4.271638 3.029460 3.869127 11 12 13 14 15 11 H 0.000000 12 C 2.192666 0.000000 13 H 2.323207 1.107854 0.000000 14 H 2.897805 1.113038 1.769332 0.000000 15 C 3.346354 2.873500 2.837455 3.936259 0.000000 16 H 4.274604 3.348759 3.400174 4.281163 1.069979 17 C 2.837670 3.216206 3.346206 4.308622 1.354090 18 H 3.400478 3.958029 4.274522 4.987708 2.248466 19 O 3.315686 2.933786 2.360101 3.931920 1.405939 20 O 2.360318 3.493531 3.315602 4.555479 2.266593 21 C 2.727725 3.346461 2.727615 4.350315 2.289639 22 H 3.727836 4.422149 3.727719 5.409780 2.984733 23 H 2.264988 3.029480 2.264970 3.869038 3.010960 16 17 18 19 20 16 H 0.000000 17 C 2.248473 0.000000 18 H 2.888106 1.069981 0.000000 19 O 2.065130 2.266588 3.317563 0.000000 20 O 3.317579 1.405943 2.065130 2.334233 0.000000 21 C 3.250026 2.289637 3.250014 1.455487 1.455484 22 H 3.827173 2.984733 3.827139 2.080037 2.080037 23 H 3.952647 3.010958 3.952658 2.083228 2.083226 21 22 23 21 C 0.000000 22 H 1.098030 0.000000 23 H 1.097023 1.862487 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644495 1.0706064 1.0006434 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5516837226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000061 0.000000 0.000198 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225309825842E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-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 -0.017950438 0.005784797 0.010240239 2 1 -0.001575202 0.000506544 0.000987417 3 6 -0.000830556 0.001751890 0.000606372 4 1 0.000530002 -0.000200699 -0.000594543 5 6 -0.000830588 -0.001750751 0.000607145 6 1 0.000530169 0.000200815 -0.000594748 7 6 -0.017955816 -0.005786016 0.010245337 8 1 -0.001575276 -0.000506499 0.000987515 9 6 -0.001791270 -0.000175952 0.000499451 10 1 0.000766497 0.000157690 0.000891660 11 1 0.000132577 0.000034869 -0.000975941 12 6 -0.001792990 0.000175671 0.000497900 13 1 0.000132015 -0.000034884 -0.000975587 14 1 0.000765901 -0.000157474 0.000890955 15 6 0.016561569 -0.001344032 -0.013961692 16 1 -0.000212936 0.000159425 0.000461097 17 6 0.016565867 0.001342276 -0.013966077 18 1 -0.000213174 -0.000159473 0.000461287 19 8 0.003006971 0.000363495 0.001150616 20 8 0.003006545 -0.000362279 0.001149326 21 6 0.002382585 0.000000573 0.001183500 22 1 0.000211339 0.000000054 0.000128065 23 1 0.000136210 -0.000000040 0.000080706 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955816 RMS 0.005276672 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 = 0.000002425 at pt 34 Maximum DWI gradient std dev = 0.003938700 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54577 # 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 -1.225966 1.388727 0.177305 2 1 0 -1.017972 2.452532 0.070827 3 6 0 -2.040821 0.725505 -0.673905 4 1 0 -2.591622 1.231520 -1.461244 5 6 0 -2.040697 -0.725843 -0.673744 6 1 0 -2.591392 -1.232133 -1.460979 7 6 0 -1.225732 -1.388720 0.177631 8 1 0 -1.017544 -2.452514 0.071422 9 6 0 -0.727054 -0.770527 1.452599 10 1 0 -1.404067 -1.131885 2.258958 11 1 0 0.277548 -1.160923 1.709673 12 6 0 -0.727077 0.770930 1.452380 13 1 0 0.277557 1.161435 1.709174 14 1 0 -1.403957 1.132500 2.258752 15 6 0 0.708545 0.675789 -1.056755 16 1 0 0.284202 1.445873 -1.665726 17 6 0 0.708567 -0.676003 -1.056599 18 1 0 0.284315 -1.446231 -1.665454 19 8 0 1.685968 1.167327 -0.173999 20 8 0 1.686006 -1.167310 -0.173727 21 6 0 2.353031 0.000083 0.384498 22 1 0 3.394959 0.000061 0.037898 23 1 0 2.205832 0.000207 1.471510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089165 0.000000 3 C 1.352187 2.140904 0.000000 4 H 2.138824 2.512864 1.085972 0.000000 5 C 2.420636 3.420880 1.451348 2.180584 0.000000 6 H 3.378945 4.289386 2.180587 2.463653 1.085971 7 C 2.777447 3.848349 2.420626 3.378939 1.352188 8 H 3.848349 4.905047 3.420879 4.289394 2.140913 9 C 2.556886 3.518812 2.913093 3.996909 2.499797 10 H 3.273910 4.217230 3.529453 4.564633 3.028350 11 H 3.333080 4.173876 3.822942 4.900064 3.353242 12 C 1.502126 2.195699 2.499815 3.489681 2.913131 13 H 2.158441 2.455506 3.353204 4.276523 3.822881 14 H 2.104699 2.584276 3.028484 3.906242 3.529648 15 C 2.402814 2.721969 2.776339 3.370986 3.109598 16 H 2.383409 2.392622 2.628379 2.891042 3.332497 17 C 3.086754 3.746967 3.109633 3.833227 2.776242 18 H 3.703201 4.462172 3.332547 3.934853 2.628332 19 O 2.941393 3.003828 3.786036 4.467538 4.209735 20 O 3.890519 4.524883 4.209771 5.070521 3.785925 21 C 3.844540 4.180498 4.577379 5.419668 4.577302 22 H 4.827088 5.048728 5.529976 6.293097 5.529894 23 H 3.921760 4.285875 4.812788 5.756105 4.812720 6 7 8 9 10 6 H 0.000000 7 C 2.138829 0.000000 8 H 2.512883 1.089165 0.000000 9 C 3.489667 1.502127 2.195704 0.000000 10 H 3.906113 2.104682 2.584332 1.113167 0.000000 11 H 4.276555 2.158447 2.455471 1.108026 1.769289 12 C 3.996948 2.556898 3.518808 1.541457 2.174761 13 H 4.899990 3.332985 4.173745 2.192613 2.896452 14 H 4.564854 3.274046 4.217352 2.174763 2.264386 15 C 3.833164 3.086638 3.746792 3.232589 4.327212 16 H 3.934803 3.703078 4.462023 3.957148 4.989813 17 C 3.370836 2.402666 2.721743 2.892407 3.957773 18 H 2.890906 2.383383 2.392526 3.346894 4.283743 19 O 5.070456 3.890374 4.524650 3.496251 4.555652 20 O 4.467365 2.941206 3.003503 2.936875 3.932907 21 C 5.419544 3.844361 4.180195 3.349867 4.348648 22 H 6.292959 4.826906 5.048409 4.425627 5.407869 23 H 5.755998 3.921590 4.285585 3.032525 3.864334 11 12 13 14 15 11 H 0.000000 12 C 2.192607 0.000000 13 H 2.322358 1.108028 0.000000 14 H 2.896331 1.113164 1.769283 0.000000 15 C 3.348491 2.892373 2.841120 3.957756 0.000000 16 H 4.264827 3.346763 3.386872 4.283645 1.069552 17 C 2.841335 3.232595 3.348350 4.327239 1.351792 18 H 3.387172 3.957223 4.264749 4.989941 2.247990 19 O 3.309473 2.936839 2.351594 3.932826 1.405782 20 O 2.351806 3.496280 3.309396 4.555651 2.265432 21 C 2.722436 3.349873 2.722334 4.348582 2.288695 22 H 3.723032 4.425627 3.722922 5.407791 2.978539 23 H 2.263454 3.032546 2.263444 3.864249 3.015030 16 17 18 19 20 16 H 0.000000 17 C 2.247995 0.000000 18 H 2.892104 1.069554 0.000000 19 O 2.065862 2.265427 3.319602 0.000000 20 O 3.319615 1.405785 2.065862 2.334637 0.000000 21 C 3.251735 2.288693 3.251725 1.455799 1.455797 22 H 3.830080 2.978538 3.830049 2.080399 2.080399 23 H 3.952830 3.015028 3.952841 2.083297 2.083295 21 22 23 21 C 0.000000 22 H 1.098064 0.000000 23 H 1.096933 1.862596 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571023 1.0647355 0.9960441 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1218361886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000055 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258300237401E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-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 -0.016879083 0.005131003 0.009673052 2 1 -0.001720722 0.000507822 0.001056313 3 6 -0.000948204 0.001300097 0.000433065 4 1 0.000440946 -0.000168534 -0.000502324 5 6 -0.000948331 -0.001299048 0.000433818 6 1 0.000441090 0.000168639 -0.000502480 7 6 -0.016883805 -0.005131976 0.009677599 8 1 -0.001720859 -0.000507817 0.001056447 9 6 -0.002064460 -0.000178979 0.000759216 10 1 0.000789953 0.000124989 0.000896707 11 1 0.000115729 0.000054175 -0.000993256 12 6 -0.002066045 0.000178705 0.000757670 13 1 0.000115207 -0.000054223 -0.000992926 14 1 0.000789398 -0.000124760 0.000896039 15 6 0.015592835 -0.000913841 -0.013114811 16 1 0.000025599 0.000111779 0.000220104 17 6 0.015596350 0.000912107 -0.013118524 18 1 0.000025393 -0.000111827 0.000220272 19 8 0.003256381 0.000221576 0.000889679 20 8 0.003256157 -0.000220403 0.000888311 21 6 0.002430386 0.000000498 0.001144697 22 1 0.000223033 0.000000060 0.000143571 23 1 0.000133051 -0.000000042 0.000077760 ------------------------------------------------------------------- Cartesian Forces: Max 0.016883805 RMS 0.004966738 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089727 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80344 # 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 -1.241363 1.393230 0.186100 2 1 0 -1.037730 2.458136 0.082854 3 6 0 -2.041727 0.726600 -0.673547 4 1 0 -2.587243 1.229873 -1.466517 5 6 0 -2.041602 -0.726937 -0.673385 6 1 0 -2.587012 -1.230485 -1.466253 7 6 0 -1.241132 -1.393223 0.186431 8 1 0 -1.037304 -2.458118 0.083450 9 6 0 -0.729091 -0.770672 1.453397 10 1 0 -1.395450 -1.130803 2.269172 11 1 0 0.279005 -1.160298 1.698668 12 6 0 -0.729115 0.771075 1.453176 13 1 0 0.279008 1.160810 1.698172 14 1 0 -1.395346 1.131420 2.268959 15 6 0 0.722759 0.674948 -1.068635 16 1 0 0.285289 1.447344 -1.664633 17 6 0 0.722785 -0.675164 -1.068482 18 1 0 0.285399 -1.447703 -1.664359 19 8 0 1.688342 1.167442 -0.173469 20 8 0 1.688381 -1.167425 -0.173198 21 6 0 2.355326 0.000083 0.385547 22 1 0 3.397514 0.000062 0.039591 23 1 0 2.207266 0.000206 1.472358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089106 0.000000 3 C 1.350544 2.139712 0.000000 4 H 2.137574 2.512004 1.086128 0.000000 5 C 2.423676 3.424084 1.453538 2.180800 0.000000 6 H 3.380077 4.290213 2.180803 2.460358 1.086127 7 C 2.786453 3.858117 2.423667 3.380072 1.350546 8 H 3.858115 4.916254 3.424082 4.290220 2.139720 9 C 2.559479 3.521200 2.913542 3.997600 2.499560 10 H 3.276228 4.217633 3.539380 4.576957 3.039616 11 H 3.334649 4.175849 3.817536 4.893535 3.346588 12 C 1.501651 2.195268 2.499576 3.491095 2.913577 13 H 2.156828 2.454814 3.346550 4.270295 3.817474 14 H 2.104888 2.582077 3.039741 3.922256 3.539566 15 C 2.438865 2.757718 2.793053 3.379699 3.124612 16 H 2.399751 2.413667 2.629967 2.887557 3.335340 17 C 3.116104 3.773931 3.124651 3.839777 2.792959 18 H 3.718346 4.478728 3.335389 3.932001 2.629918 19 O 2.960311 3.027055 3.789173 4.467270 4.213203 20 O 3.907613 4.543340 4.213239 5.069583 3.789062 21 C 3.862228 4.200771 4.580783 5.419549 4.580706 22 H 4.845777 5.071034 5.533693 6.292703 5.533611 23 H 3.935482 4.301412 4.815236 5.756421 4.815167 6 7 8 9 10 6 H 0.000000 7 C 2.137578 0.000000 8 H 2.512023 1.089106 0.000000 9 C 3.491082 1.501652 2.195273 0.000000 10 H 3.922137 2.104873 2.582134 1.113202 0.000000 11 H 4.270328 2.156833 2.454778 1.108252 1.769221 12 C 3.997636 2.559491 3.521196 1.541748 2.174164 13 H 4.893460 3.334557 4.175721 2.192442 2.895054 14 H 4.577169 3.276359 4.217752 2.174165 2.262223 15 C 3.839708 3.115990 3.773755 3.249358 4.346090 16 H 3.931950 3.718228 4.478580 3.958619 4.994651 17 C 3.379550 2.438727 2.757497 2.911518 3.979254 18 H 2.887416 2.399727 2.413569 3.347829 4.289329 19 O 5.069516 3.907474 4.543109 3.499566 4.556116 20 O 4.467096 2.960129 3.026733 2.940644 3.934021 21 C 5.419424 3.862054 4.200470 3.353802 4.346868 22 H 6.292564 4.845600 5.070718 4.429643 5.405773 23 H 5.756313 3.935315 4.301123 3.035919 3.859230 11 12 13 14 15 11 H 0.000000 12 C 2.192436 0.000000 13 H 2.321108 1.108255 0.000000 14 H 2.894936 1.113199 1.769215 0.000000 15 C 3.350076 2.911480 2.843976 3.979230 0.000000 16 H 4.255776 3.347699 3.374996 4.289229 1.069200 17 C 2.844190 3.249367 3.349942 4.346118 1.350112 18 H 3.375291 3.958692 4.255701 4.994774 2.247625 19 O 3.302954 2.940609 2.342927 3.933940 1.405782 20 O 2.343133 3.499595 3.302883 4.556115 2.264635 21 C 2.716962 3.353809 2.716867 4.346804 2.288091 22 H 3.718073 4.429644 3.717970 5.405696 2.972869 23 H 2.261898 3.035942 2.261896 3.859149 3.019219 16 17 18 19 20 16 H 0.000000 17 C 2.247629 0.000000 18 H 2.895047 1.069202 0.000000 19 O 2.066512 2.264630 3.321143 0.000000 20 O 3.321154 1.405785 2.066512 2.334867 0.000000 21 C 3.253129 2.288088 3.253121 1.456054 1.456052 22 H 3.832094 2.972865 3.832066 2.080730 2.080731 23 H 3.953342 3.019218 3.953354 2.083379 2.083377 21 22 23 21 C 0.000000 22 H 1.098108 0.000000 23 H 1.096850 1.862661 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497907 1.0586275 0.9913353 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6757662764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289344721304E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015698581 0.004418719 0.009002220 2 1 -0.001798540 0.000484728 0.001088971 3 6 -0.001002437 0.000957653 0.000296119 4 1 0.000355367 -0.000137056 -0.000414408 5 6 -0.001002625 -0.000956689 0.000296869 6 1 0.000355484 0.000137147 -0.000414512 7 6 -0.015702657 -0.004419445 0.009006192 8 1 -0.001798726 -0.000484753 0.001089126 9 6 -0.002258225 -0.000166724 0.000960800 10 1 0.000784662 0.000090255 0.000868572 11 1 0.000090799 0.000068603 -0.000980583 12 6 -0.002259693 0.000166461 0.000959331 13 1 0.000090321 -0.000068678 -0.000980277 14 1 0.000784147 -0.000090032 0.000867954 15 6 0.014496735 -0.000620320 -0.012085598 16 1 0.000213769 0.000074891 0.000024591 17 6 0.014499492 0.000618668 -0.012088628 18 1 0.000213591 -0.000074939 0.000024736 19 8 0.003426733 0.000086242 0.000585059 20 8 0.003426723 -0.000085174 0.000583655 21 6 0.002431030 0.000000420 0.001080002 22 1 0.000230273 0.000000063 0.000157712 23 1 0.000122357 -0.000000039 0.000072097 ------------------------------------------------------------------- Cartesian Forces: Max 0.015702657 RMS 0.004615372 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566708 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06112 # 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 -1.256670 1.397346 0.194852 2 1 0 -1.059513 2.463840 0.095970 3 6 0 -2.042744 0.727460 -0.673297 4 1 0 -2.583507 1.228455 -1.471153 5 6 0 -2.042620 -0.727796 -0.673135 6 1 0 -2.583275 -1.229066 -1.470891 7 6 0 -1.256443 -1.397340 0.195187 8 1 0 -1.059089 -2.463822 0.096568 9 6 0 -0.731441 -0.770809 1.454426 10 1 0 -1.386425 -1.130051 2.279694 11 1 0 0.280275 -1.159503 1.687151 12 6 0 -0.731467 0.771211 1.454204 13 1 0 0.280272 1.160013 1.686659 14 1 0 -1.386326 1.130671 2.279474 15 6 0 0.736877 0.674324 -1.080313 16 1 0 0.288495 1.448395 -1.665415 17 6 0 0.736905 -0.674542 -1.080163 18 1 0 0.288603 -1.448756 -1.665140 19 8 0 1.690999 1.167471 -0.173138 20 8 0 1.691038 -1.167453 -0.172869 21 6 0 2.357772 0.000083 0.386600 22 1 0 3.400321 0.000063 0.041571 23 1 0 2.208642 0.000206 1.473186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 C 1.349200 2.138581 0.000000 4 H 2.136491 2.510898 1.086276 0.000000 5 C 2.426385 3.427034 1.455256 2.180897 0.000000 6 H 3.381215 4.291206 2.180899 2.457521 1.086275 7 C 2.794686 3.867471 2.426377 3.381211 1.349201 8 H 3.867469 4.927662 3.427032 4.291213 2.138589 9 C 2.561891 3.523632 2.914023 3.998277 2.499511 10 H 3.278893 4.218006 3.549825 4.589599 3.051492 11 H 3.335660 4.177978 3.811661 4.886560 3.339634 12 C 1.501283 2.194859 2.499525 3.492398 2.914055 13 H 2.154995 2.454645 3.339595 4.263531 3.811598 14 H 2.105605 2.579115 3.051609 3.938275 3.550003 15 C 2.474477 2.795178 2.809765 3.388919 3.139640 16 H 2.418830 2.439412 2.634145 2.886955 3.339840 17 C 3.145270 3.802610 3.139681 3.847000 2.809674 18 H 3.734666 4.497480 3.339887 3.931171 2.634095 19 O 2.979432 3.052590 3.792705 4.467658 4.216865 20 O 3.924588 4.563342 4.216901 5.069286 3.792593 21 C 3.879859 4.222842 4.584430 5.419999 4.584354 22 H 4.864511 5.095417 5.537789 6.293130 5.537707 23 H 3.948990 4.318223 4.817735 5.756946 4.817666 6 7 8 9 10 6 H 0.000000 7 C 2.136495 0.000000 8 H 2.510915 1.089063 0.000000 9 C 3.492387 1.501284 2.194863 0.000000 10 H 3.938165 2.105590 2.579173 1.113161 0.000000 11 H 4.263565 2.155000 2.454607 1.108518 1.769142 12 C 3.998310 2.561902 3.523628 1.542020 2.173753 13 H 4.886483 3.335572 4.177853 2.192160 2.893780 14 H 4.589802 3.279019 4.218121 2.173754 2.260723 15 C 3.846928 3.145158 3.802434 3.266384 4.365069 16 H 3.931120 3.734553 4.497334 3.962139 5.001763 17 C 3.388770 2.474347 2.794962 2.930776 4.000582 18 H 2.886811 2.418807 2.439313 3.351387 4.297558 19 O 5.069218 3.924454 4.563115 3.503443 4.556922 20 O 4.467484 2.979255 3.052272 2.945135 3.935383 21 C 5.419873 3.879689 4.222545 3.358238 4.345115 22 H 6.292990 4.864339 5.095105 4.434170 5.403637 23 H 5.756837 3.948827 4.317937 3.039556 3.853886 11 12 13 14 15 11 H 0.000000 12 C 2.192154 0.000000 13 H 2.319515 1.108520 0.000000 14 H 2.893666 1.113159 1.769136 0.000000 15 C 3.351158 2.930733 2.846140 4.000552 0.000000 16 H 4.247458 3.351258 3.364466 4.297456 1.068914 17 C 2.846353 3.266395 3.351031 4.365096 1.348866 18 H 3.364757 3.962210 4.247387 5.001881 2.247319 19 O 3.296305 2.945099 2.334320 3.935301 1.405884 20 O 2.334521 3.503472 3.296240 4.556921 2.264072 21 C 2.711470 3.358246 2.711383 4.345052 2.287736 22 H 3.713114 4.434172 3.713018 5.403562 2.967691 23 H 2.260377 3.039580 2.260383 3.853810 3.023390 16 17 18 19 20 16 H 0.000000 17 C 2.247322 0.000000 18 H 2.897151 1.068915 0.000000 19 O 2.067082 2.264067 3.322262 0.000000 20 O 3.322271 1.405885 2.067082 2.334924 0.000000 21 C 3.254271 2.287733 3.254263 1.456258 1.456256 22 H 3.833397 2.967686 3.833370 2.081039 2.081040 23 H 3.954117 3.023390 3.954128 2.083470 2.083468 21 22 23 21 C 0.000000 22 H 1.098159 0.000000 23 H 1.096773 1.862692 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8426069 1.0523158 0.9865349 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2182256054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318260255911E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-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 -0.014491682 0.003716093 0.008297519 2 1 -0.001817414 0.000443688 0.001090549 3 6 -0.001019132 0.000703689 0.000188949 4 1 0.000278797 -0.000108246 -0.000336439 5 6 -0.001019351 -0.000702804 0.000189721 6 1 0.000278882 0.000108319 -0.000336499 7 6 -0.014495156 -0.003716605 0.008300922 8 1 -0.001817639 -0.000443723 0.001090717 9 6 -0.002383628 -0.000145258 0.001105927 10 1 0.000756278 0.000058826 0.000818041 11 1 0.000060604 0.000077619 -0.000944320 12 6 -0.002384997 0.000145004 0.001104585 13 1 0.000060173 -0.000077711 -0.000944037 14 1 0.000755804 -0.000058615 0.000817483 15 6 0.013357068 -0.000422987 -0.010978987 16 1 0.000351580 0.000048357 -0.000122547 17 6 0.013359163 0.000421451 -0.010981354 18 1 0.000351424 -0.000048413 -0.000122419 19 8 0.003541527 -0.000026917 0.000265254 20 8 0.003541690 0.000027847 0.000263824 21 6 0.002396185 0.000000360 0.000998323 22 1 0.000233855 0.000000063 0.000170292 23 1 0.000105971 -0.000000038 0.000064496 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495156 RMS 0.004251638 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305478 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31881 # 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 -1.271910 1.401053 0.203556 2 1 0 -1.082992 2.469491 0.110009 3 6 0 -2.043860 0.728138 -0.673139 4 1 0 -2.580376 1.227260 -1.475211 5 6 0 -2.043736 -0.728473 -0.672976 6 1 0 -2.580143 -1.227870 -1.474950 7 6 0 -1.271687 -1.401048 0.203894 8 1 0 -1.082571 -2.469474 0.110610 9 6 0 -0.734093 -0.770928 1.455669 10 1 0 -1.377163 -1.129617 2.290359 11 1 0 0.281273 -1.158572 1.675281 12 6 0 -0.734120 0.771331 1.455446 13 1 0 0.281265 1.159081 1.674792 14 1 0 -1.377071 1.130239 2.290131 15 6 0 0.750896 0.673856 -1.091733 16 1 0 0.293528 1.449127 -1.667803 17 6 0 0.750926 -0.674074 -1.091585 18 1 0 0.293634 -1.449488 -1.667526 19 8 0 1.693953 1.167421 -0.173043 20 8 0 1.693992 -1.167402 -0.172775 21 6 0 2.360367 0.000084 0.387645 22 1 0 3.403387 0.000063 0.043866 23 1 0 2.209890 0.000205 1.473975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089036 0.000000 3 C 1.348078 2.137498 0.000000 4 H 2.135544 2.509626 1.086413 0.000000 5 C 2.428767 3.429733 1.456611 2.180930 0.000000 6 H 3.382320 4.292323 2.180933 2.455130 1.086412 7 C 2.802102 3.876273 2.428759 3.382317 1.348079 8 H 3.876270 4.938965 3.429732 4.292329 2.137505 9 C 2.564087 3.526024 2.914535 3.998948 2.499620 10 H 3.281785 4.218298 3.560626 4.602402 3.063754 11 H 3.336171 4.180208 3.805391 4.879225 3.332411 12 C 1.500999 2.194461 2.499632 3.493607 2.914565 13 H 2.153008 2.454978 3.332372 4.256309 3.805327 14 H 2.106702 2.575463 3.063864 3.954132 3.560795 15 C 2.509649 2.834014 2.826451 3.398630 3.154655 16 H 2.440265 2.469123 2.640560 2.888882 3.345807 17 C 3.174179 3.832635 3.154699 3.854844 2.826363 18 H 3.751994 4.518089 3.345853 3.932162 2.640509 19 O 2.998793 3.080086 3.796618 4.468682 4.220742 20 O 3.941467 4.584604 4.220778 5.069613 3.796507 21 C 3.897441 4.246384 4.588305 5.420991 4.588228 22 H 4.883306 5.121528 5.542263 6.294365 5.542182 23 H 3.962231 4.335995 4.820205 5.757605 4.820136 6 7 8 9 10 6 H 0.000000 7 C 2.135547 0.000000 8 H 2.509642 1.089036 0.000000 9 C 3.493598 1.501000 2.194465 0.000000 10 H 3.954031 2.106688 2.575521 1.113061 0.000000 11 H 4.256344 2.153012 2.454940 1.108813 1.769059 12 C 3.998978 2.564097 3.526020 1.542259 2.173519 13 H 4.879146 3.336086 4.180087 2.191781 2.892654 14 H 4.602597 3.281906 4.218409 2.173519 2.259856 15 C 3.854768 3.174070 3.832460 3.283573 4.384027 16 H 3.932110 3.751885 4.517945 3.967458 5.010805 17 C 3.398482 2.509526 2.833804 2.950113 4.021670 18 H 2.888735 2.440243 2.469024 3.357233 4.307985 19 O 5.069544 3.941337 4.584381 3.507892 4.558123 20 O 4.468506 2.998620 3.079773 2.950358 3.937061 21 C 5.420864 3.897276 4.246091 3.363156 4.343464 22 H 6.294224 4.883139 5.121220 4.439184 5.401534 23 H 5.757495 3.962070 4.335710 3.043356 3.848368 11 12 13 14 15 11 H 0.000000 12 C 2.191775 0.000000 13 H 2.317654 1.108815 0.000000 14 H 2.892543 1.113059 1.769054 0.000000 15 C 3.351821 2.950067 2.847746 4.021633 0.000000 16 H 4.239865 3.357105 3.355178 4.307880 1.068685 17 C 2.847957 3.283585 3.351699 4.384053 1.347930 18 H 3.355465 3.967527 4.239797 5.010918 2.247046 19 O 3.289713 2.950323 2.325995 3.936978 1.406042 20 O 2.326190 3.507922 3.289654 4.558123 2.263657 21 C 2.706127 3.363164 2.706047 4.343403 2.287559 22 H 3.708308 4.439187 3.708219 5.401461 2.962986 23 H 2.258950 3.043382 2.258964 3.848296 3.027429 16 17 18 19 20 16 H 0.000000 17 C 2.247048 0.000000 18 H 2.898615 1.068686 0.000000 19 O 2.067573 2.263653 3.323039 0.000000 20 O 3.323046 1.406043 2.067573 2.334823 0.000000 21 C 3.255214 2.287556 3.255207 1.456419 1.456417 22 H 3.834165 2.962981 3.834140 2.081331 2.081332 23 H 3.955071 3.027429 3.955082 2.083567 2.083565 21 22 23 21 C 0.000000 22 H 1.098214 0.000000 23 H 1.096703 1.862699 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356138 1.0458240 0.9816502 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7525566784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344987509191E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013305357 0.003062748 0.007596939 2 1 -0.001788185 0.000391072 0.001066605 3 6 -0.001015968 0.000517633 0.000108418 4 1 0.000213876 -0.000083187 -0.000270633 5 6 -0.001016221 -0.000516827 0.000109197 6 1 0.000213933 0.000083246 -0.000270651 7 6 -0.013308291 -0.003063069 0.007599830 8 1 -0.001788431 -0.000391117 0.001066774 9 6 -0.002454529 -0.000120038 0.001201451 10 1 0.000710560 0.000033502 0.000754153 11 1 0.000027751 0.000081526 -0.000890673 12 6 -0.002455811 0.000119802 0.001200269 13 1 0.000027368 -0.000081631 -0.000890413 14 1 0.000710123 -0.000033311 0.000753659 15 6 0.012222306 -0.000290628 -0.009863624 16 1 0.000444810 0.000030303 -0.000225305 17 6 0.012223822 0.000289231 -0.009865402 18 1 0.000444674 -0.000030360 -0.000225191 19 8 0.003618831 -0.000110270 -0.000048817 20 8 0.003619151 0.000111042 -0.000050228 21 6 0.002335281 0.000000303 0.000906779 22 1 0.000234465 0.000000064 0.000181218 23 1 0.000085840 -0.000000036 0.000055644 ------------------------------------------------------------------- Cartesian Forces: Max 0.013308291 RMS 0.003892833 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002252853 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57651 # 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 -1.287105 1.404348 0.212213 2 1 0 -1.107849 2.474956 0.124804 3 6 0 -2.045072 0.728674 -0.673057 4 1 0 -2.577791 1.226275 -1.478764 5 6 0 -2.044949 -0.729009 -0.672893 6 1 0 -2.577557 -1.226884 -1.478503 7 6 0 -1.286885 -1.404344 0.212554 8 1 0 -1.107432 -2.474940 0.125407 9 6 0 -0.737041 -0.771026 1.457110 10 1 0 -1.367831 -1.129459 2.301036 11 1 0 0.281922 -1.157548 1.663209 12 6 0 -0.737070 0.771428 1.456886 13 1 0 0.281909 1.158056 1.662724 14 1 0 -1.367744 1.130085 2.300802 15 6 0 0.764815 0.673498 -1.102856 16 1 0 0.300111 1.449621 -1.671525 17 6 0 0.764847 -0.673718 -1.102710 18 1 0 0.300215 -1.449983 -1.671247 19 8 0 1.697226 1.167305 -0.173213 20 8 0 1.697265 -1.167286 -0.172945 21 6 0 2.363109 0.000084 0.388671 22 1 0 3.406717 0.000064 0.046507 23 1 0 2.210948 0.000205 1.474704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089024 0.000000 3 C 1.347128 2.136462 0.000000 4 H 2.134710 2.508259 1.086536 0.000000 5 C 2.430834 3.432181 1.457683 2.180937 0.000000 6 H 3.383367 4.293513 2.180938 2.453159 1.086535 7 C 2.808692 3.884420 2.430827 3.383364 1.347128 8 H 3.884417 4.949896 3.432180 4.293519 2.136468 9 C 2.566046 3.528306 2.915075 3.999616 2.499860 10 H 3.284795 4.218458 3.571631 4.615233 3.076216 11 H 3.336248 4.182493 3.798800 4.871609 3.324958 12 C 1.500779 2.194067 2.499871 3.494736 2.915102 13 H 2.150917 2.455780 3.324918 4.248704 3.798735 14 H 2.108062 2.571224 3.076319 3.969708 3.571791 15 C 2.544391 2.873896 2.843104 3.408795 3.169648 16 H 2.463691 2.502091 2.648884 2.892984 3.353058 17 C 3.202794 3.863668 3.169693 3.863239 2.843018 18 H 3.770174 4.540219 3.353103 3.934759 2.648831 19 O 3.018438 3.109214 3.800925 4.470314 4.224873 20 O 3.958296 4.606870 4.224909 5.070542 3.800815 21 C 3.914991 4.271085 4.592403 5.422486 4.592327 22 H 4.902187 5.149032 5.547130 6.296379 5.547048 23 H 3.975157 4.354428 4.822577 5.758319 4.822507 6 7 8 9 10 6 H 0.000000 7 C 2.134713 0.000000 8 H 2.508273 1.089024 0.000000 9 C 3.494729 1.500780 2.194071 0.000000 10 H 3.969615 2.108049 2.571282 1.112916 0.000000 11 H 4.248739 2.150922 2.455741 1.109127 1.768982 12 C 3.999644 2.566056 3.528302 1.542455 2.173436 13 H 4.871528 3.336165 4.182376 2.191322 2.891679 14 H 4.615419 3.284911 4.218567 2.173436 2.259544 15 C 3.863161 3.202687 3.863496 3.300856 4.402876 16 H 3.934706 3.770070 4.540079 3.974333 5.021447 17 C 3.408647 2.544276 2.873691 2.969481 4.042463 18 H 2.892835 2.463671 2.501993 3.365041 4.320202 19 O 5.070472 3.958170 4.606650 3.512938 4.559782 20 O 4.470138 3.018270 3.108906 2.956340 3.939141 21 C 5.422358 3.914830 4.270797 3.368546 4.341996 22 H 6.296237 4.902024 5.148730 4.444673 5.399541 23 H 5.758207 3.974998 4.354146 3.047252 3.842737 11 12 13 14 15 11 H 0.000000 12 C 2.191316 0.000000 13 H 2.315604 1.109129 0.000000 14 H 2.891572 1.112914 1.768977 0.000000 15 C 3.352169 2.969433 2.848935 4.042421 0.000000 16 H 4.232980 3.364914 3.347023 4.320095 1.068505 17 C 2.849144 3.300869 3.352052 4.402902 1.347216 18 H 3.347305 3.974399 4.232914 5.021554 2.246796 19 O 3.283363 2.956304 2.318161 3.939057 1.406226 20 O 2.318351 3.512969 3.283310 4.559782 2.263334 21 C 2.701092 3.368555 2.701019 4.341936 2.287506 22 H 3.703801 4.444676 3.703719 5.399470 2.958749 23 H 2.257668 3.047279 2.257690 3.842669 3.031244 16 17 18 19 20 16 H 0.000000 17 C 2.246798 0.000000 18 H 2.899604 1.068505 0.000000 19 O 2.067988 2.263330 3.323544 0.000000 20 O 3.323550 1.406227 2.067988 2.334591 0.000000 21 C 3.255999 2.287503 3.255993 1.456544 1.456542 22 H 3.834560 2.958743 3.834537 2.081608 2.081609 23 H 3.956117 3.031245 3.956128 2.083666 2.083663 21 22 23 21 C 0.000000 22 H 1.098269 0.000000 23 H 1.096641 1.862689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288523 1.0391672 0.9766803 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2809294667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369542500806E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-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 -0.012164697 0.002478956 0.006919469 2 1 -0.001721916 0.000332625 0.001022628 3 6 -0.001004257 0.000382280 0.000053044 4 1 0.000161126 -0.000062321 -0.000216921 5 6 -0.001004534 -0.000381553 0.000053826 6 1 0.000161154 0.000062367 -0.000216906 7 6 -0.012167163 -0.002479129 0.006921897 8 1 -0.001722172 -0.000332668 0.001022790 9 6 -0.002484725 -0.000095159 0.001255960 10 1 0.000652811 0.000014982 0.000683813 11 1 -0.000005519 0.000081200 -0.000825270 12 6 -0.002485926 0.000094949 0.001254948 13 1 -0.000005857 -0.000081309 -0.000825033 14 1 0.000652413 -0.000014813 0.000683384 15 6 0.011120787 -0.000201333 -0.008782484 16 1 0.000501344 0.000018507 -0.000290887 17 6 0.011121837 0.000200089 -0.008783761 18 1 0.000501221 -0.000018565 -0.000290782 19 8 0.003670547 -0.000162704 -0.000343016 20 8 0.003670987 0.000163314 -0.000344380 21 6 0.002256086 0.000000257 0.000811113 22 1 0.000232673 0.000000063 0.000190448 23 1 0.000063778 -0.000000034 0.000046120 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167163 RMS 0.003548813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352667 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83421 # 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 -1.302271 1.407239 0.220826 2 1 0 -1.133785 2.480126 0.140184 3 6 0 -2.046388 0.729101 -0.673031 4 1 0 -2.575682 1.225480 -1.481888 5 6 0 -2.046265 -0.729434 -0.672866 6 1 0 -2.575448 -1.226089 -1.481626 7 6 0 -1.302054 -1.407235 0.221170 8 1 0 -1.133371 -2.480110 0.140790 9 6 0 -0.740289 -0.771101 1.458736 10 1 0 -1.358584 -1.129528 2.311630 11 1 0 0.282151 -1.156468 1.651074 12 6 0 -0.740319 0.771503 1.458510 13 1 0 0.282132 1.156974 1.650592 14 1 0 -1.358503 1.130155 2.311388 15 6 0 0.778634 0.673221 -1.113655 16 1 0 0.307998 1.449943 -1.676334 17 6 0 0.778667 -0.673443 -1.113511 18 1 0 0.308101 -1.450306 -1.676054 19 8 0 1.700847 1.167141 -0.173673 20 8 0 1.700886 -1.167121 -0.173407 21 6 0 2.365997 0.000085 0.389670 22 1 0 3.410322 0.000065 0.049526 23 1 0 2.211757 0.000204 1.475355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089026 0.000000 3 C 1.346314 2.135475 0.000000 4 H 2.133974 2.506855 1.086644 0.000000 5 C 2.432609 3.434377 1.458535 2.180937 0.000000 6 H 3.384337 4.294728 2.180939 2.451569 1.086643 7 C 2.814474 3.891843 2.432603 3.384335 1.346315 8 H 3.891840 4.960236 3.434376 4.294734 2.135481 9 C 2.567764 3.530424 2.915635 4.000284 2.500207 10 H 3.287829 4.218449 3.582705 4.627976 3.088720 11 H 3.335955 4.184791 3.791955 4.863778 3.317314 12 C 1.500604 2.193671 2.500216 3.495797 2.915660 13 H 2.148766 2.457007 3.317273 4.240781 3.791889 14 H 2.109594 2.566524 3.088817 3.984916 3.582857 15 C 2.578718 2.914510 2.859724 3.419360 3.184617 16 H 2.488776 2.537667 2.658828 2.898932 3.361427 17 C 3.231098 3.895410 3.184664 3.872114 2.859640 18 H 3.789065 4.563557 3.361471 3.938748 2.658774 19 O 3.038419 3.139677 3.805654 4.472531 4.229307 20 O 3.975136 4.629915 4.229343 5.072051 3.805545 21 C 3.932529 4.296664 4.596731 5.424437 4.596655 22 H 4.921180 5.177627 5.552410 6.299136 5.552329 23 H 3.987729 4.373253 4.824795 5.759007 4.824725 6 7 8 9 10 6 H 0.000000 7 C 2.133977 0.000000 8 H 2.506868 1.089025 0.000000 9 C 3.495790 1.500605 2.193674 0.000000 10 H 3.984830 2.109583 2.566581 1.112739 0.000000 11 H 4.240817 2.148770 2.456967 1.109452 1.768918 12 C 4.000309 2.567772 3.530420 1.542604 2.173472 13 H 4.863696 3.335874 4.184678 2.190805 2.890849 14 H 4.628153 3.287940 4.218554 2.173472 2.259683 15 C 3.872034 3.230993 3.895239 3.318190 4.421559 16 H 3.938696 3.788965 4.563420 3.982537 5.033391 17 C 3.419212 2.578608 2.914311 2.988848 4.062935 18 H 2.898781 2.488757 2.537569 3.374514 4.333862 19 O 5.071981 3.975012 4.629700 3.518619 4.561966 20 O 4.472354 3.038255 3.139375 2.963116 3.941723 21 C 5.424309 3.932371 4.296381 3.374410 4.340791 22 H 6.298994 4.921020 5.177330 4.450633 5.397736 23 H 5.758894 3.987572 4.372974 3.051190 3.837054 11 12 13 14 15 11 H 0.000000 12 C 2.190798 0.000000 13 H 2.313442 1.109455 0.000000 14 H 2.890745 1.112737 1.768913 0.000000 15 C 3.352310 2.988798 2.849841 4.062889 0.000000 16 H 4.226783 3.374389 3.339900 4.333754 1.068365 17 C 2.850047 3.318204 3.352199 4.421583 1.346663 18 H 3.340178 3.982601 4.226719 5.033492 2.246567 19 O 3.277432 2.963080 2.311017 3.941639 1.406414 20 O 2.311202 3.518650 3.277385 4.561968 2.263068 21 C 2.696511 3.374420 2.696444 4.340733 2.287536 22 H 3.699726 4.450637 3.699651 5.397667 2.954981 23 H 2.256578 3.051219 2.256607 3.836990 3.034760 16 17 18 19 20 16 H 0.000000 17 C 2.246568 0.000000 18 H 2.900250 1.068365 0.000000 19 O 2.068331 2.263064 3.323841 0.000000 20 O 3.323846 1.406415 2.068331 2.334262 0.000000 21 C 3.256658 2.287534 3.256653 1.456640 1.456639 22 H 3.834729 2.954975 3.834707 2.081871 2.081872 23 H 3.957169 3.034761 3.957179 2.083762 2.083759 21 22 23 21 C 0.000000 22 H 1.098322 0.000000 23 H 1.096587 1.862672 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223472 1.0323543 0.9716183 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8045950364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000101 0.000000 0.000174 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391988117090E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011081527 0.001972543 0.006273494 2 1 -0.001628824 0.000273074 0.000963745 3 6 -0.000990829 0.000284192 0.000021603 4 1 0.000119593 -0.000045598 -0.000173966 5 6 -0.000991133 -0.000283543 0.000022376 6 1 0.000119594 0.000045632 -0.000173925 7 6 -0.011083593 -0.001972604 0.006275514 8 1 -0.001629079 -0.000273111 0.000963895 9 6 -0.002486197 -0.000073198 0.001277846 10 1 0.000587592 0.000002609 0.000611910 11 1 -0.000037440 0.000077799 -0.000752898 12 6 -0.002487318 0.000073019 0.001277004 13 1 -0.000037736 -0.000077908 -0.000752681 14 1 0.000587230 -0.000002461 0.000611544 15 6 0.010069214 -0.000140529 -0.007761080 16 1 0.000529148 0.000010991 -0.000327250 17 6 0.010069898 0.000139434 -0.007761950 18 1 0.000529033 -0.000011049 -0.000327150 19 8 0.003703308 -0.000187476 -0.000608456 20 8 0.003703834 0.000187932 -0.000609754 21 6 0.002164963 0.000000221 0.000715829 22 1 0.000228944 0.000000061 0.000197962 23 1 0.000041326 -0.000000032 0.000036389 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083593 RMS 0.003224806 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550557 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09192 # 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 -1.317421 1.409743 0.229393 2 1 0 -1.160521 2.484915 0.155988 3 6 0 -2.047821 0.729440 -0.673039 4 1 0 -2.573983 1.224852 -1.484653 5 6 0 -2.047699 -0.729772 -0.672873 6 1 0 -2.573749 -1.225460 -1.484390 7 6 0 -1.317207 -1.409738 0.229739 8 1 0 -1.160112 -2.484900 0.156596 9 6 0 -0.743847 -0.771153 1.460534 10 1 0 -1.349570 -1.129770 2.322067 11 1 0 0.281897 -1.155364 1.638999 12 6 0 -0.743879 0.771555 1.460308 13 1 0 0.281873 1.155868 1.638520 14 1 0 -1.349494 1.130400 2.321819 15 6 0 0.792349 0.673004 -1.124111 16 1 0 0.316976 1.450142 -1.682010 17 6 0 0.792382 -0.673227 -1.123968 18 1 0 0.317076 -1.450506 -1.681728 19 8 0 1.704852 1.166946 -0.174447 20 8 0 1.704892 -1.166925 -0.174183 21 6 0 2.369035 0.000085 0.390633 22 1 0 3.414211 0.000066 0.052955 23 1 0 2.212267 0.000204 1.475911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089037 0.000000 3 C 1.345615 2.134545 0.000000 4 H 2.133327 2.505461 1.086737 0.000000 5 C 2.434114 3.436322 1.459212 2.180944 0.000000 6 H 3.385219 4.295921 2.180946 2.450312 1.086736 7 C 2.819481 3.898502 2.434109 3.385216 1.345615 8 H 3.898498 4.969815 3.436321 4.295927 2.134550 9 C 2.569242 3.532342 2.916206 4.000945 2.500633 10 H 3.290812 4.218244 3.593727 4.640533 3.101136 11 H 3.335354 4.187067 3.784917 4.855789 3.309516 12 C 1.500462 2.193273 2.500641 3.496792 2.916228 13 H 2.146587 2.458612 3.309475 4.232598 3.784849 14 H 2.111234 2.561493 3.101226 3.999691 3.593871 15 C 2.612640 2.955567 2.876320 3.430265 3.199573 16 H 2.515223 2.575265 2.670150 2.906433 3.370767 17 C 3.259083 3.927593 3.199620 3.881394 2.876238 18 H 3.808542 4.587814 3.370810 3.943933 2.670095 19 O 3.058787 3.171214 3.810848 4.475313 4.234100 20 O 3.992051 4.653552 4.234137 5.074121 3.810739 21 C 3.950076 4.322871 4.601302 5.426802 4.601226 22 H 4.940310 5.207040 5.558133 6.302603 5.558052 23 H 3.999914 4.392231 4.826813 5.759592 4.826743 6 7 8 9 10 6 H 0.000000 7 C 2.133330 0.000000 8 H 2.505473 1.089037 0.000000 9 C 3.496787 1.500463 2.193276 0.000000 10 H 3.999611 2.111223 2.561549 1.112540 0.000000 11 H 4.232634 2.146592 2.458572 1.109783 1.768876 12 C 4.000967 2.569250 3.532338 1.542708 2.173597 13 H 4.855705 3.335275 4.186957 2.190249 2.890153 14 H 4.640701 3.290918 4.218347 2.173597 2.260170 15 C 3.881312 3.258980 3.927425 3.335547 4.440039 16 H 3.943881 3.808445 4.587681 3.991877 5.046380 17 C 3.430118 2.612535 2.955374 3.008195 4.083080 18 H 2.906280 2.515204 2.575168 3.385394 4.348673 19 O 5.074050 3.991931 4.653342 3.524985 4.564754 20 O 4.475136 3.058626 3.170918 2.970734 3.944918 21 C 5.426674 3.949920 4.322592 3.380759 4.339934 22 H 6.302461 4.940153 5.206748 4.457073 5.396202 23 H 5.759478 3.999759 4.391956 3.055133 3.831384 11 12 13 14 15 11 H 0.000000 12 C 2.190243 0.000000 13 H 2.311232 1.109785 0.000000 14 H 2.890051 1.112538 1.768871 0.000000 15 C 3.352353 3.008144 2.850592 4.083030 0.000000 16 H 4.221255 3.385270 3.333729 4.348564 1.068258 17 C 2.850796 3.335562 3.352245 4.440062 1.346231 18 H 3.334003 3.991938 4.221194 5.046476 2.246356 19 O 3.272081 2.970697 2.304744 3.944833 1.406593 20 O 2.304924 3.525017 3.272040 4.564757 2.262839 21 C 2.692513 3.380770 2.692453 4.339879 2.287621 22 H 3.696206 4.457078 3.696137 5.396135 2.951693 23 H 2.255718 3.055164 2.255753 3.831324 3.037918 16 17 18 19 20 16 H 0.000000 17 C 2.246357 0.000000 18 H 2.900648 1.068258 0.000000 19 O 2.068610 2.262836 3.323984 0.000000 20 O 3.323988 1.406593 2.068609 2.333871 0.000000 21 C 3.257217 2.287619 3.257212 1.456715 1.456714 22 H 3.834799 2.951687 3.834779 2.082121 2.082122 23 H 3.958146 3.037919 3.958155 2.083852 2.083850 21 22 23 21 C 0.000000 22 H 1.098371 0.000000 23 H 1.096542 1.862652 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161128 1.0253897 0.9664532 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3241267530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000120 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412416728034E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-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 -0.010060059 0.001543713 0.005661939 2 1 -0.001517722 0.000216003 0.000894545 3 6 -0.000979623 0.000213326 0.000012206 4 1 0.000087455 -0.000032651 -0.000139841 5 6 -0.000979951 -0.000212753 0.000012956 6 1 0.000087433 0.000032676 -0.000139781 7 6 -0.010061790 -0.001543692 0.005663609 8 1 -0.001517968 -0.000216031 0.000894681 9 6 -0.002468174 -0.000055370 0.001274456 10 1 0.000518603 -0.000004917 0.000541707 11 1 -0.000066727 0.000072515 -0.000677373 12 6 -0.002469214 0.000055224 0.001273779 13 1 -0.000066983 -0.000072618 -0.000677177 14 1 0.000518276 0.000005044 0.000541398 15 6 0.009077380 -0.000098712 -0.006813478 16 1 0.000535308 0.000006248 -0.000341712 17 6 0.009077790 0.000097761 -0.006814034 18 1 0.000535199 -0.000006304 -0.000341615 19 8 0.003719909 -0.000190172 -0.000839935 20 8 0.003720491 0.000190487 -0.000841146 21 6 0.002067004 0.000000192 0.000624284 22 1 0.000223646 0.000000059 0.000203729 23 1 0.000019717 -0.000000029 0.000026802 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061790 RMS 0.002923226 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804319 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.34962 # 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 -1.332561 1.411882 0.237906 2 1 0 -1.187805 2.489265 0.172056 3 6 0 -2.049393 0.729710 -0.673053 4 1 0 -2.572637 1.224366 -1.487118 5 6 0 -2.049271 -0.730041 -0.672885 6 1 0 -2.572403 -1.224974 -1.486854 7 6 0 -1.332349 -1.411877 0.238255 8 1 0 -1.187400 -2.489250 0.172666 9 6 0 -0.747734 -0.771185 1.462498 10 1 0 -1.340925 -1.130140 2.332293 11 1 0 0.281107 -1.154259 1.627100 12 6 0 -0.747767 0.771587 1.462270 13 1 0 0.281078 1.154761 1.626625 14 1 0 -1.340855 1.130772 2.332040 15 6 0 0.805957 0.672832 -1.134209 16 1 0 0.326860 1.450251 -1.688365 17 6 0 0.805991 -0.673057 -1.134066 18 1 0 0.326959 -1.450616 -1.688081 19 8 0 1.709280 1.166737 -0.175555 20 8 0 1.709321 -1.166716 -0.175292 21 6 0 2.372229 0.000085 0.391556 22 1 0 3.418398 0.000067 0.056827 23 1 0 2.212438 0.000203 1.476357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089057 0.000000 3 C 1.345011 2.133677 0.000000 4 H 2.132759 2.504114 1.086817 0.000000 5 C 2.435375 3.438020 1.459751 2.180962 0.000000 6 H 3.386003 4.297053 2.180963 2.449339 1.086816 7 C 2.823760 3.904381 2.435370 3.386001 1.345011 8 H 3.904377 4.978515 3.438019 4.297058 2.133681 9 C 2.570492 3.534040 2.916775 4.001590 2.501110 10 H 3.293692 4.217839 3.604590 4.652818 3.113347 11 H 3.334496 4.189287 3.777734 4.847687 3.301599 12 C 1.500343 2.192876 2.501117 3.497720 2.916794 13 H 2.144407 2.460547 3.301557 4.224207 3.777665 14 H 2.112933 2.556259 3.113432 4.013977 3.604727 15 C 2.646158 2.996805 2.892909 3.441457 3.214529 16 H 2.542769 2.614369 2.682651 2.915237 3.380958 17 C 3.286744 3.959982 3.214577 3.891013 2.892828 18 H 3.828489 4.612731 3.380998 3.950135 2.682595 19 O 3.079585 3.203594 3.816558 4.478652 4.239317 20 O 4.009108 4.677626 4.239354 5.076743 3.816451 21 C 3.967650 4.349487 4.606135 5.429546 4.606059 22 H 4.959599 5.237030 5.564336 6.306756 5.564256 23 H 4.011685 4.411155 4.828597 5.760009 4.828526 6 7 8 9 10 6 H 0.000000 7 C 2.132761 0.000000 8 H 2.504124 1.089057 0.000000 9 C 3.497716 1.500344 2.192879 0.000000 10 H 4.013903 2.112923 2.556314 1.112326 0.000000 11 H 4.224244 2.144411 2.460507 1.110114 1.768861 12 C 4.001610 2.570499 3.534036 1.542772 2.173785 13 H 4.847602 3.334419 4.189181 2.189671 2.889574 14 H 4.652978 3.293793 4.217939 2.173785 2.260913 15 C 3.890931 3.286643 3.959818 3.352913 4.458301 16 H 3.950084 3.828397 4.612601 4.002183 5.060200 17 C 3.441311 2.646058 2.996617 3.027513 4.102904 18 H 2.915083 2.542749 2.614273 3.397460 4.364396 19 O 5.076671 4.008990 4.677419 3.532092 4.568227 20 O 4.478476 3.079429 3.203305 2.979248 3.948838 21 C 5.429418 3.967497 4.349214 3.387616 4.339514 22 H 6.306614 4.959446 5.236745 4.464011 5.395023 23 H 5.759895 4.011532 4.410883 3.059061 3.825794 11 12 13 14 15 11 H 0.000000 12 C 2.189665 0.000000 13 H 2.309020 1.110116 0.000000 14 H 2.889476 1.112325 1.768856 0.000000 15 C 3.352396 3.027460 2.851308 4.102852 0.000000 16 H 4.216382 3.397339 3.328448 4.364286 1.068177 17 C 2.851508 3.352928 3.352293 4.458322 1.345889 18 H 3.328717 4.002241 4.216322 5.060291 2.246163 19 O 3.267456 2.979211 2.299512 3.948753 1.406752 20 O 2.299688 3.532125 3.267420 4.568231 2.262637 21 C 2.689214 3.387627 2.689160 4.339461 2.287740 22 H 3.693348 4.464017 3.693285 5.394958 2.948903 23 H 2.255116 3.059093 2.255158 3.825738 3.040670 16 17 18 19 20 16 H 0.000000 17 C 2.246163 0.000000 18 H 2.900868 1.068178 0.000000 19 O 2.068830 2.262634 3.324016 0.000000 20 O 3.324019 1.406752 2.068830 2.333453 0.000000 21 C 3.257696 2.287737 3.257691 1.456774 1.456773 22 H 3.834883 2.948897 3.834864 2.082355 2.082356 23 H 3.958978 3.040672 3.958987 2.083935 2.083932 21 22 23 21 C 0.000000 22 H 1.098414 0.000000 23 H 1.096507 1.862634 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101562 1.0182749 0.9611715 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8396198632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430939017137E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009100578 0.001188185 0.005085313 2 1 -0.001395824 0.000163893 0.000818964 3 6 -0.000972782 0.000162197 0.000022072 4 1 0.000062564 -0.000022945 -0.000112547 5 6 -0.000973134 -0.000161698 0.000022784 6 1 0.000062522 0.000022963 -0.000112474 7 6 -0.009102029 -0.001188107 0.005086687 8 1 -0.001396055 -0.000163912 0.000819083 9 6 -0.002436928 -0.000041865 0.001251843 10 1 0.000448733 -0.000008985 0.000475171 11 1 -0.000092512 0.000066351 -0.000601573 12 6 -0.002437882 0.000041755 0.001251313 13 1 -0.000092731 -0.000066447 -0.000601394 14 1 0.000448439 0.000009093 0.000474915 15 6 0.008150883 -0.000069665 -0.005946349 16 1 0.000525689 0.000003247 -0.000340365 17 6 0.008151091 0.000068846 -0.005946676 18 1 0.000525584 -0.000003299 -0.000340271 19 8 0.003720629 -0.000177163 -0.001034719 20 8 0.003721238 0.000177357 -0.001035826 21 6 0.001966148 0.000000169 0.000538742 22 1 0.000217049 0.000000057 0.000207709 23 1 -0.000000113 -0.000000027 0.000017598 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102029 RMS 0.002644814 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085005 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.60733 # 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 -1.347685 1.413686 0.246354 2 1 0 -1.215401 2.493139 0.188233 3 6 0 -2.051129 0.729925 -0.673043 4 1 0 -2.571603 1.223997 -1.489325 5 6 0 -2.051008 -0.730256 -0.672874 6 1 0 -2.571371 -1.224604 -1.489060 7 6 0 -1.347475 -1.413681 0.246705 8 1 0 -1.215000 -2.493125 0.188846 9 6 0 -0.751974 -0.771200 1.464619 10 1 0 -1.332784 -1.130602 2.342267 11 1 0 0.279734 -1.153167 1.615484 12 6 0 -0.752009 0.771602 1.464391 13 1 0 0.279700 1.153667 1.615012 14 1 0 -1.332719 1.131236 2.342008 15 6 0 0.819453 0.672695 -1.143939 16 1 0 0.337493 1.450295 -1.695235 17 6 0 0.819488 -0.672921 -1.143796 18 1 0 0.337589 -1.450662 -1.694950 19 8 0 1.714169 1.166529 -0.177013 20 8 0 1.714210 -1.166508 -0.176751 21 6 0 2.375585 0.000085 0.392434 22 1 0 3.422896 0.000069 0.061172 23 1 0 2.212238 0.000203 1.476679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089081 0.000000 3 C 1.344490 2.132877 0.000000 4 H 2.132262 2.502840 1.086884 0.000000 5 C 2.436417 3.439480 1.460180 2.180989 0.000000 6 H 3.386686 4.298091 2.180990 2.448601 1.086884 7 C 2.827367 3.909489 2.436413 3.386685 1.344490 8 H 3.909486 4.986264 3.439479 4.298096 2.132880 9 C 2.571531 3.535511 2.917324 4.002206 2.501608 10 H 3.296433 4.217243 3.615200 4.664751 3.125252 11 H 3.333428 4.191422 3.770452 4.839511 3.293599 12 C 1.500239 2.192488 2.501614 3.498575 2.917341 13 H 2.142246 2.462765 3.293557 4.215659 3.770383 14 H 2.114656 2.550939 3.125331 4.027723 3.615329 15 C 2.679267 3.037981 2.909512 3.452896 3.229508 16 H 2.571173 2.654516 2.696169 2.925141 3.391896 17 C 3.314073 3.992369 3.229555 3.900921 2.909433 18 H 3.848804 4.638073 3.391935 3.957206 2.696111 19 O 3.100851 3.236615 3.822844 4.482556 4.245023 20 O 4.026365 4.702005 4.245061 5.079918 3.822737 21 C 3.985266 4.376322 4.611259 5.432647 4.611183 22 H 4.979061 5.267385 5.571061 6.311582 5.570981 23 H 4.023019 4.429845 4.830123 5.760207 4.830053 6 7 8 9 10 6 H 0.000000 7 C 2.132264 0.000000 8 H 2.502849 1.089081 0.000000 9 C 3.498571 1.500239 2.192490 0.000000 10 H 4.027654 2.114646 2.550993 1.112104 0.000000 11 H 4.215696 2.142250 2.462725 1.110441 1.768881 12 C 4.002223 2.571537 3.535508 1.542802 2.174015 13 H 4.839425 3.333352 4.191320 2.189083 2.889098 14 H 4.664903 3.296531 4.217340 2.174015 2.261838 15 C 3.900839 3.313976 3.992209 3.370281 4.476342 16 H 3.957156 3.848715 4.637948 4.013311 5.074670 17 C 3.452750 2.679170 3.037798 3.046799 4.122425 18 H 2.924985 2.571154 2.654421 3.410527 4.380834 19 O 5.079846 4.026249 4.701803 3.540002 4.572472 20 O 4.482381 3.100698 3.236333 2.988717 3.953596 21 C 5.432519 3.985117 4.376054 3.395010 4.339621 22 H 6.311441 4.978911 5.267105 4.471472 5.394285 23 H 5.760093 4.022867 4.429577 3.062966 3.820359 11 12 13 14 15 11 H 0.000000 12 C 2.189077 0.000000 13 H 2.306833 1.110443 0.000000 14 H 2.889003 1.112103 1.768876 0.000000 15 C 3.352533 3.046746 2.852100 4.122370 0.000000 16 H 4.212150 3.410408 3.324013 4.380724 1.068118 17 C 2.852297 3.370296 3.352434 4.476361 1.345616 18 H 3.324277 4.013367 4.212092 5.074756 2.245985 19 O 3.263684 2.988680 2.295478 3.953510 1.406888 20 O 2.295649 3.540036 3.263655 4.572478 2.262456 21 C 2.686714 3.395023 2.686667 4.339570 2.287879 22 H 3.691247 4.471479 3.691190 5.394222 2.946631 23 H 2.254794 3.062999 2.254843 3.820307 3.042981 16 17 18 19 20 16 H 0.000000 17 C 2.245986 0.000000 18 H 2.900957 1.068119 0.000000 19 O 2.069000 2.262454 3.323972 0.000000 20 O 3.323974 1.406888 2.068999 2.333036 0.000000 21 C 3.258112 2.287877 3.258108 1.456822 1.456821 22 H 3.835080 2.946625 3.835063 2.082573 2.082574 23 H 3.959606 3.042982 3.959614 2.084007 2.084005 21 22 23 21 C 0.000000 22 H 1.098451 0.000000 23 H 1.096481 1.862621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044813 1.0110097 0.9557581 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3508601852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447676368527E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-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 -0.008201683 0.000899214 0.004543225 2 1 -0.001268813 0.000118249 0.000740249 3 6 -0.000971393 0.000125307 0.000047585 4 1 0.000042845 -0.000015887 -0.000090289 5 6 -0.000971767 -0.000124876 0.000048253 6 1 0.000042788 0.000015900 -0.000090211 7 6 -0.008202901 -0.000899102 0.004544347 8 1 -0.001269027 -0.000118259 0.000740354 9 6 -0.002395963 -0.000032243 0.001214725 10 1 0.000380129 -0.000010794 0.000413471 11 1 -0.000114264 0.000060033 -0.000527528 12 6 -0.002396828 0.000032167 0.001214323 13 1 -0.000114452 -0.000060120 -0.000527367 14 1 0.000379866 0.000010885 0.000413261 15 6 0.007292534 -0.000049343 -0.005161654 16 1 0.000504940 0.000001340 -0.000327979 17 6 0.007292602 0.000048642 -0.005161819 18 1 0.000504839 -0.000001388 -0.000327890 19 8 0.003704385 -0.000154477 -0.001191666 20 8 0.003704996 0.000154571 -0.001192665 21 6 0.001865308 0.000000151 0.000460523 22 1 0.000209346 0.000000054 0.000209829 23 1 -0.000017489 -0.000000024 0.000008924 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202901 RMS 0.002389319 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= -0.0000017758 Current lowest Hessian eigenvalue = 0.0000034442 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370198 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86503 # 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 -1.362779 1.415184 0.254715 2 1 0 -1.243087 2.496523 0.204371 3 6 0 -2.053062 0.730096 -0.672975 4 1 0 -2.570867 1.223722 -1.491298 5 6 0 -2.052942 -0.730426 -0.672805 6 1 0 -2.570636 -1.224329 -1.491031 7 6 0 -1.362572 -1.415179 0.255068 8 1 0 -1.242691 -2.496509 0.204987 9 6 0 -0.756594 -0.771203 1.466894 10 1 0 -1.325275 -1.131126 2.351953 11 1 0 0.277740 -1.152093 1.604252 12 6 0 -0.756631 0.771604 1.466665 13 1 0 0.277701 1.152591 1.603783 14 1 0 -1.325215 1.131762 2.351689 15 6 0 0.832834 0.672584 -1.153293 16 1 0 0.348734 1.450291 -1.702479 17 6 0 0.832869 -0.672812 -1.153151 18 1 0 0.348828 -1.450659 -1.702192 19 8 0 1.719557 1.166334 -0.178834 20 8 0 1.719600 -1.166313 -0.178573 21 6 0 2.379117 0.000086 0.393263 22 1 0 3.427720 0.000070 0.066017 23 1 0 2.211644 0.000202 1.476864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089107 0.000000 3 C 1.344041 2.132149 0.000000 4 H 2.131830 2.501663 1.086941 0.000000 5 C 2.437265 3.440713 1.460522 2.181025 0.000000 6 H 3.387267 4.299013 2.181026 2.448051 1.086941 7 C 2.830363 3.913855 2.437262 3.387266 1.344041 8 H 3.913852 4.993032 3.440712 4.299018 2.132152 9 C 2.572377 3.536760 2.917836 4.002776 2.502098 10 H 3.299016 4.216479 3.625467 4.676258 3.136753 11 H 3.332186 4.193445 3.763115 4.831303 3.285555 12 C 1.500145 2.192116 2.502103 3.499345 2.917851 13 H 2.140121 2.465219 3.285512 4.207010 3.763045 14 H 2.116374 2.545642 3.136828 4.040874 3.625589 15 C 2.711947 3.078872 2.926160 3.464561 3.244535 16 H 2.600215 2.695287 2.710569 2.935984 3.403499 17 C 3.341060 4.024567 3.244583 3.911087 2.926082 18 H 3.869384 4.663627 3.403536 3.965023 2.710511 19 O 3.122609 3.270093 3.829770 4.487048 4.251289 20 O 4.043875 4.726576 4.251327 5.083662 3.829665 21 C 4.002934 4.403208 4.616708 5.436102 4.616632 22 H 4.998704 5.297911 5.578354 6.317089 5.578274 23 H 4.033896 4.448148 4.831384 5.760156 4.831313 6 7 8 9 10 6 H 0.000000 7 C 2.131831 0.000000 8 H 2.501671 1.089107 0.000000 9 C 3.499342 1.500146 2.192118 0.000000 10 H 4.040809 2.116365 2.545693 1.111877 0.000000 11 H 4.207047 2.140125 2.465179 1.110762 1.768941 12 C 4.002791 2.572383 3.536757 1.542807 2.174275 13 H 4.831216 3.332112 4.193346 2.188490 2.888711 14 H 4.676402 3.299110 4.216574 2.174274 2.262888 15 C 3.911005 3.340964 4.024410 3.387652 4.494169 16 H 3.964975 3.869300 4.663506 4.025135 5.089640 17 C 3.464416 2.711853 3.078694 3.066057 4.141664 18 H 2.935828 2.600195 2.695192 3.424430 4.397818 19 O 5.083590 4.043760 4.726378 3.548774 4.577576 20 O 4.486874 3.122461 3.269817 2.999202 3.959300 21 C 5.435974 4.002787 4.402945 3.402977 4.340348 22 H 6.316948 4.998557 5.297637 4.479487 5.394077 23 H 5.760042 4.033746 4.447883 3.066855 3.815164 11 12 13 14 15 11 H 0.000000 12 C 2.188484 0.000000 13 H 2.304684 1.110763 0.000000 14 H 2.888619 1.111876 1.768937 0.000000 15 C 3.352854 3.066005 2.853077 4.141608 0.000000 16 H 4.208553 3.424314 3.320398 4.397709 1.068076 17 C 2.853270 3.387666 3.352759 4.494187 1.345396 18 H 3.320657 4.025189 4.208496 5.089721 2.245821 19 O 3.260880 2.999164 2.292785 3.959214 1.406996 20 O 2.292952 3.548810 3.260856 4.577584 2.262294 21 C 2.685106 3.402991 2.685065 4.340299 2.288030 22 H 3.689990 4.479495 3.689939 5.394017 2.944898 23 H 2.254772 3.066891 2.254826 3.815116 3.044822 16 17 18 19 20 16 H 0.000000 17 C 2.245822 0.000000 18 H 2.900950 1.068076 0.000000 19 O 2.069126 2.262292 3.323878 0.000000 20 O 3.323880 1.406996 2.069126 2.332647 0.000000 21 C 3.258479 2.288028 3.258476 1.456863 1.456862 22 H 3.835476 2.944893 3.835460 2.082773 2.082774 23 H 3.959976 3.044823 3.959984 2.084070 2.084067 21 22 23 21 C 0.000000 22 H 1.098481 0.000000 23 H 1.096466 1.862614 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990898 1.0035936 0.9501981 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8574491415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462755408975E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-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 -0.007361488 0.000668814 0.004035204 2 1 -0.001141017 0.000079794 0.000661001 3 6 -0.000975874 0.000098619 0.000084611 4 1 0.000026532 -0.000010908 -0.000071652 5 6 -0.000976261 -0.000098252 0.000085225 6 1 0.000026466 0.000010918 -0.000071572 7 6 -0.007362513 -0.000668682 0.004036120 8 1 -0.001141209 -0.000079795 0.000661091 9 6 -0.002346634 -0.000025752 0.001166715 10 1 0.000314367 -0.000011227 0.000357165 11 1 -0.000131725 0.000053985 -0.000456635 12 6 -0.002347406 0.000025705 0.001166422 13 1 -0.000131882 -0.000054063 -0.000456488 14 1 0.000314133 0.000011304 0.000356995 15 6 0.006503196 -0.000035042 -0.004458212 16 1 0.000476658 0.000000138 -0.000308183 17 6 0.006503167 0.000034445 -0.004458264 18 1 0.000476564 -0.000000182 -0.000308101 19 8 0.003669543 -0.000127206 -0.001310774 20 8 0.003670136 0.000127225 -0.001311658 21 6 0.001766512 0.000000132 0.000390133 22 1 0.000200678 0.000000052 0.000210001 23 1 -0.000031944 -0.000000023 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362513 RMS 0.002155895 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642303 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12273 # 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 -1.377819 1.416410 0.262962 2 1 0 -1.270651 2.499418 0.220323 3 6 0 -2.055232 0.730232 -0.672815 4 1 0 -2.570437 1.223519 -1.493045 5 6 0 -2.055113 -0.730562 -0.672644 6 1 0 -2.570208 -1.224126 -1.492776 7 6 0 -1.377614 -1.416405 0.263317 8 1 0 -1.270260 -2.499404 0.220941 9 6 0 -0.761622 -0.771196 1.469316 10 1 0 -1.318521 -1.131693 2.361320 11 1 0 0.275093 -1.151038 1.593507 12 6 0 -0.761660 0.771597 1.469087 13 1 0 0.275051 1.151534 1.593041 14 1 0 -1.318466 1.132331 2.361051 15 6 0 0.846095 0.672495 -1.162266 16 1 0 0.360461 1.450253 -1.709969 17 6 0 0.846129 -0.672723 -1.162124 18 1 0 0.360552 -1.450621 -1.709679 19 8 0 1.725480 1.166161 -0.181025 20 8 0 1.725523 -1.166140 -0.180766 21 6 0 2.382837 0.000086 0.394043 22 1 0 3.432883 0.000071 0.071380 23 1 0 2.210648 0.000202 1.476899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089132 0.000000 3 C 1.343654 2.131497 0.000000 4 H 2.131456 2.500598 1.086989 0.000000 5 C 2.437945 3.441735 1.460794 2.181066 0.000000 6 H 3.387748 4.299807 2.181067 2.447646 1.086989 7 C 2.832815 3.917519 2.437942 3.387747 1.343654 8 H 3.917517 4.998822 3.441734 4.299810 2.131500 9 C 2.573054 3.537797 2.918294 4.003284 2.502551 10 H 3.301431 4.215581 3.635310 4.687264 3.147763 11 H 3.330805 4.195330 3.755770 4.823108 3.277515 12 C 1.500058 2.191769 2.502556 3.500019 2.918306 13 H 2.138048 2.467862 3.277472 4.198322 3.755699 14 H 2.118066 2.540459 3.147833 4.053370 3.635427 15 C 2.744172 3.119265 2.942889 3.476454 3.259648 16 H 2.629680 2.736293 2.725746 2.947648 3.415698 17 C 3.367684 4.056403 3.259694 3.921501 2.942811 18 H 3.890131 4.689194 3.415732 3.973494 2.725686 19 O 3.144871 3.303855 3.837405 4.492170 4.258184 20 O 4.061674 4.751237 4.258222 5.088008 3.837301 21 C 4.020658 4.429990 4.622527 5.439928 4.622452 22 H 5.018523 5.328429 5.586266 6.323298 5.586187 23 H 4.044303 4.465928 4.832386 5.759848 4.832315 6 7 8 9 10 6 H 0.000000 7 C 2.131457 0.000000 8 H 2.500605 1.089132 0.000000 9 C 3.500017 1.500059 2.191771 0.000000 10 H 4.053309 2.118058 2.540509 1.111650 0.000000 11 H 4.198359 2.138052 2.467822 1.111073 1.769044 12 C 4.003297 2.573059 3.537795 1.542792 2.174554 13 H 4.823020 3.330732 4.195235 2.187895 2.888398 14 H 4.687401 3.301521 4.215673 2.174553 2.264023 15 C 3.921420 3.367591 4.056250 3.405029 4.511797 16 H 3.973449 3.890050 4.689078 4.037543 5.104979 17 C 3.476310 2.744080 3.119092 3.085294 4.160651 18 H 2.947491 2.629659 2.736199 3.439027 4.415205 19 O 5.087937 4.061561 4.751042 3.558462 4.583622 20 O 4.491997 3.144726 3.303585 3.010754 3.966054 21 C 5.439801 4.020513 4.429732 3.411555 4.341791 22 H 6.323159 5.018379 5.328160 4.488089 5.394492 23 H 5.759734 4.044154 4.465667 3.070749 3.810304 11 12 13 14 15 11 H 0.000000 12 C 2.187890 0.000000 13 H 2.302572 1.111074 0.000000 14 H 2.888309 1.111648 1.769040 0.000000 15 C 3.353446 3.085242 2.854346 4.160594 0.000000 16 H 4.205586 3.438913 3.317590 4.415096 1.068047 17 C 2.854535 3.405043 3.353354 4.511813 1.345218 18 H 3.317844 4.037594 4.205530 5.105055 2.245670 19 O 3.259140 3.010717 2.291565 3.965968 1.407075 20 O 2.291728 3.558500 3.259122 4.583631 2.262149 21 C 2.684470 3.411570 2.684435 4.341744 2.288189 22 H 3.689655 4.488098 3.689610 5.394434 2.943724 23 H 2.255066 3.070786 2.255126 3.810261 3.046174 16 17 18 19 20 16 H 0.000000 17 C 2.245670 0.000000 18 H 2.900874 1.068048 0.000000 19 O 2.069216 2.262147 3.323757 0.000000 20 O 3.323758 1.407075 2.069215 2.332302 0.000000 21 C 3.258811 2.288187 3.258808 1.456898 1.456897 22 H 3.836144 2.943719 3.836130 2.082954 2.082955 23 H 3.960046 3.046175 3.960053 2.084122 2.084119 21 22 23 21 C 0.000000 22 H 1.098503 0.000000 23 H 1.096461 1.862617 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939829 0.9960262 0.9444771 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3589065490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000211 0.000000 0.000182 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476303978901E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-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 -0.006578179 0.000488564 0.003560940 2 1 -0.001015660 0.000048656 0.000583256 3 6 -0.000986178 0.000079124 0.000128831 4 1 0.000012302 -0.000007502 -0.000055625 5 6 -0.000986564 -0.000078814 0.000129382 6 1 0.000012229 0.000007509 -0.000055546 7 6 -0.006579046 -0.000488424 0.003561684 8 1 -0.001015832 -0.000048651 0.000583332 9 6 -0.002288830 -0.000021546 0.001110522 10 1 0.000252582 -0.000010883 0.000306440 11 1 -0.000144823 0.000048383 -0.000389817 12 6 -0.002289510 0.000021527 0.001110315 13 1 -0.000144954 -0.000048451 -0.000389686 14 1 0.000252377 0.000010946 0.000306305 15 6 0.005782220 -0.000024943 -0.003832712 16 1 0.000443606 -0.000000593 -0.000283717 17 6 0.005782147 0.000024438 -0.003832706 18 1 0.000443518 0.000000555 -0.000283643 19 8 0.003614503 -0.000099227 -0.001392893 20 8 0.003615061 0.000099181 -0.001393668 21 6 0.001671077 0.000000123 0.000327454 22 1 0.000191143 0.000000048 0.000208118 23 1 -0.000043189 -0.000000020 -0.000006566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579046 RMS 0.001943324 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003884506 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38043 # 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 -1.392773 1.417397 0.271061 2 1 0 -1.297889 2.501842 0.235945 3 6 0 -2.057685 0.730341 -0.672528 4 1 0 -2.570346 1.223371 -1.494557 5 6 0 -2.057567 -0.730669 -0.672356 6 1 0 -2.570119 -1.223978 -1.494286 7 6 0 -1.392570 -1.417391 0.271418 8 1 0 -1.297501 -2.501829 0.236565 9 6 0 -0.767081 -0.771183 1.471879 10 1 0 -1.312643 -1.132285 2.370339 11 1 0 0.271774 -1.149999 1.583349 12 6 0 -0.767121 0.771584 1.471649 13 1 0 0.271727 1.150493 1.582887 14 1 0 -1.312593 1.132925 2.370067 15 6 0 0.859232 0.672422 -1.170856 16 1 0 0.372561 1.450189 -1.717587 17 6 0 0.859266 -0.672652 -1.170714 18 1 0 0.372650 -1.450559 -1.717295 19 8 0 1.731966 1.166018 -0.183588 20 8 0 1.732010 -1.165997 -0.183330 21 6 0 2.386760 0.000086 0.394770 22 1 0 3.438393 0.000073 0.077270 23 1 0 2.209258 0.000201 1.476773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089154 0.000000 3 C 1.343323 2.130923 0.000000 4 H 2.131134 2.499655 1.087029 0.000000 5 C 2.438479 3.442565 1.461010 2.181108 0.000000 6 H 3.388135 4.300466 2.181108 2.447349 1.087029 7 C 2.834789 3.920538 2.438476 3.388134 1.343323 8 H 3.920536 5.003671 3.442564 4.300469 2.130925 9 C 2.573584 3.538641 2.918684 4.003717 2.502946 10 H 3.303675 4.214586 3.644654 4.697697 3.158196 11 H 3.329315 4.197057 3.748472 4.814981 3.269537 12 C 1.499976 2.191455 2.502949 3.500588 2.918694 13 H 2.136044 2.470646 3.269494 4.189672 3.748400 14 H 2.119712 2.535474 3.158263 4.065150 3.644764 15 C 2.775903 3.158961 2.959745 3.488600 3.274886 16 H 2.659362 2.777169 2.741610 2.960049 3.428436 17 C 3.393921 4.087715 3.274932 3.932177 2.959668 18 H 3.910940 4.714586 3.428468 3.982554 2.741549 19 O 3.167632 3.337732 3.845820 4.497979 4.265779 20 O 4.079788 4.775890 4.265818 5.093002 3.845718 21 C 4.038434 4.456529 4.628768 5.444161 4.628693 22 H 5.038505 5.358768 5.594852 6.330249 5.594774 23 H 4.054234 4.483073 4.833157 5.759303 4.833086 6 7 8 9 10 6 H 0.000000 7 C 2.131136 0.000000 8 H 2.499661 1.089154 0.000000 9 C 3.500586 1.499976 2.191456 0.000000 10 H 4.065093 2.119704 2.535522 1.111424 0.000000 11 H 4.189709 2.136048 2.470606 1.111372 1.769193 12 C 4.003728 2.573588 3.538639 1.542767 2.174846 13 H 4.814893 3.329244 4.196965 2.187301 2.888146 14 H 4.697827 3.303761 4.214676 2.174845 2.265210 15 C 3.932097 3.393830 4.087566 3.422416 4.529246 16 H 3.982512 3.910863 4.714474 4.050429 5.120569 17 C 3.488458 2.775814 3.158792 3.104514 4.179414 18 H 2.959892 2.659339 2.777075 3.454182 4.432862 19 O 5.092931 4.079676 4.775699 3.569111 4.590684 20 O 4.497809 3.167491 3.337469 3.023417 3.973949 21 C 5.444035 4.038291 4.456276 3.420780 4.344045 22 H 6.330111 5.038363 5.358506 4.497309 5.395623 23 H 5.759188 4.054087 4.482815 3.074680 3.805887 11 12 13 14 15 11 H 0.000000 12 C 2.187295 0.000000 13 H 2.300492 1.111374 0.000000 14 H 2.888059 1.111423 1.769189 0.000000 15 C 3.354396 3.104463 2.856013 4.179356 0.000000 16 H 4.203251 3.454072 3.315587 4.432755 1.068029 17 C 2.856198 3.422431 3.354307 4.529261 1.345073 18 H 3.315836 4.050477 4.203196 5.120641 2.245530 19 O 3.258552 3.023379 2.291936 3.973863 1.407125 20 O 2.292095 3.569150 3.258538 4.590695 2.262020 21 C 2.684881 3.420796 2.684851 4.344000 2.288353 22 H 3.690314 4.497319 3.690274 5.395567 2.943118 23 H 2.255696 3.074718 2.255761 3.805847 3.047030 16 17 18 19 20 16 H 0.000000 17 C 2.245530 0.000000 18 H 2.900748 1.068029 0.000000 19 O 2.069273 2.262018 3.323623 0.000000 20 O 3.323624 1.407125 2.069272 2.332014 0.000000 21 C 3.259118 2.288352 3.259115 1.456931 1.456930 22 H 3.837145 2.943114 3.837132 2.083115 2.083116 23 H 3.959780 3.047031 3.959786 2.084162 2.084160 21 22 23 21 C 0.000000 22 H 1.098516 0.000000 23 H 1.096466 1.862628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891623 0.9883081 0.9385824 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8547525568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488448149140E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-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 -0.005850283 0.000350193 0.003120345 2 1 -0.000895091 0.000024536 0.000508551 3 6 -0.001001755 0.000064596 0.000176049 4 1 -0.000000737 -0.000005238 -0.000041558 5 6 -0.001002129 -0.000064334 0.000176539 6 1 -0.000000813 0.000005244 -0.000041485 7 6 -0.005851020 -0.000350056 0.003120952 8 1 -0.000895243 -0.000024526 0.000508614 9 6 -0.002221696 -0.000018852 0.001048145 10 1 0.000195607 -0.000010123 0.000261257 11 1 -0.000153632 0.000043236 -0.000327705 12 6 -0.002222284 0.000018850 0.001048006 13 1 -0.000153739 -0.000043294 -0.000327589 14 1 0.000195428 0.000010176 0.000261149 15 6 0.005127735 -0.000017774 -0.003280374 16 1 0.000407906 -0.000000999 -0.000256657 17 6 0.005127633 0.000017350 -0.003280332 18 1 0.000407827 0.000000965 -0.000256589 19 8 0.003538103 -0.000073186 -0.001439662 20 8 0.003538625 0.000073099 -0.001440332 21 6 0.001579792 0.000000108 0.000271925 22 1 0.000180844 0.000000043 0.000204093 23 1 -0.000051080 -0.000000016 -0.000013342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851020 RMS 0.001750170 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080009 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63812 # 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 -1.407600 1.418179 0.278976 2 1 0 -1.324597 2.503825 0.251097 3 6 0 -2.060475 0.730427 -0.672081 4 1 0 -2.570649 1.223262 -1.495816 5 6 0 -2.060357 -0.730755 -0.671907 6 1 0 -2.570425 -1.223868 -1.495542 7 6 0 -1.407398 -1.418172 0.279333 8 1 0 -1.324214 -2.503811 0.251720 9 6 0 -0.772990 -0.771167 1.474575 10 1 0 -1.307754 -1.132890 2.378985 11 1 0 0.267770 -1.148974 1.573879 12 6 0 -0.773032 0.771569 1.474345 13 1 0 0.267720 1.149466 1.573420 14 1 0 -1.307709 1.133531 2.378709 15 6 0 0.872243 0.672362 -1.179059 16 1 0 0.384931 1.450109 -1.725228 17 6 0 0.872276 -0.672593 -1.178916 18 1 0 0.385018 -1.450480 -1.724934 19 8 0 1.739038 1.165905 -0.186516 20 8 0 1.739084 -1.165885 -0.186259 21 6 0 2.390906 0.000086 0.395440 22 1 0 3.444260 0.000074 0.083679 23 1 0 2.207499 0.000201 1.476474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089172 0.000000 3 C 1.343040 2.130426 0.000000 4 H 2.130859 2.498839 1.087062 0.000000 5 C 2.438890 3.443223 1.461182 2.181148 0.000000 6 H 3.388434 4.300992 2.181148 2.447130 1.087062 7 C 2.836351 3.922973 2.438888 3.388434 1.343040 8 H 3.922971 5.007636 3.443223 4.300995 2.130428 9 C 2.573989 3.539313 2.918995 4.004066 2.503264 10 H 3.305746 4.213536 3.653428 4.707488 3.167975 11 H 3.327749 4.198610 3.741284 4.806991 3.261693 12 C 1.499896 2.191180 2.503267 3.501045 2.919004 13 H 2.134125 2.473520 3.261650 4.181148 3.741212 14 H 2.121293 2.530755 3.168038 4.076152 3.653533 15 C 2.807096 3.197766 2.976782 3.501047 3.290301 16 H 2.689055 2.817563 2.758092 2.973137 3.441670 17 C 3.419738 4.118352 3.290346 3.943149 2.976706 18 H 3.931708 4.739621 3.441698 3.992162 2.758030 19 O 3.190871 3.371556 3.855089 4.504549 4.274147 20 O 4.098224 4.800436 4.274186 5.098701 3.854989 21 C 4.056254 4.482689 4.635492 5.448856 4.635418 22 H 5.058627 5.388765 5.604168 6.337991 5.604091 23 H 4.063694 4.499487 4.833748 5.758567 4.833677 6 7 8 9 10 6 H 0.000000 7 C 2.130861 0.000000 8 H 2.498844 1.089172 0.000000 9 C 3.501043 1.499897 2.191182 0.000000 10 H 4.076098 2.121286 2.530801 1.111203 0.000000 11 H 4.181185 2.134129 2.473480 1.111657 1.769387 12 C 4.004075 2.573993 3.539312 1.542736 2.175147 13 H 4.806902 3.327679 4.198521 2.186705 2.887940 14 H 4.707611 3.305829 4.213623 2.175145 2.266421 15 C 3.943071 3.419650 4.118206 3.439817 4.546536 16 H 3.992122 3.931635 4.739513 4.063691 5.136305 17 C 3.500906 2.807009 3.197600 3.123721 4.197984 18 H 2.972980 2.689031 2.817470 3.469770 4.450673 19 O 5.098631 4.098114 4.800248 3.580748 4.598825 20 O 4.504381 3.190733 3.371300 3.037217 3.983062 21 C 5.448732 4.056113 4.482441 3.430686 4.347203 22 H 6.337855 5.058487 5.388508 4.507172 5.397561 23 H 5.758453 4.063547 4.499233 3.078690 3.802029 11 12 13 14 15 11 H 0.000000 12 C 2.186700 0.000000 13 H 2.298440 1.111659 0.000000 14 H 2.887856 1.111202 1.769384 0.000000 15 C 3.355789 3.123671 2.858184 4.197925 0.000000 16 H 4.201555 3.469663 3.314393 4.450567 1.068019 17 C 2.858365 3.439831 3.355703 4.546550 1.344955 18 H 3.314638 4.063738 4.201502 5.136372 2.245401 19 O 3.259185 3.037179 2.293997 3.982975 1.407146 20 O 2.294153 3.580789 3.259176 4.598839 2.261905 21 C 2.686404 3.430703 2.686379 4.347160 2.288523 22 H 3.692031 4.507184 3.691996 5.397508 2.943085 23 H 2.256687 3.078730 2.256757 3.801993 3.047387 16 17 18 19 20 16 H 0.000000 17 C 2.245401 0.000000 18 H 2.900589 1.068019 0.000000 19 O 2.069302 2.261904 3.323488 0.000000 20 O 3.323489 1.407146 2.069302 2.331790 0.000000 21 C 3.259407 2.288522 3.259404 1.456962 1.456961 22 H 3.838520 2.943081 3.838509 2.083254 2.083255 23 H 3.959152 3.047387 3.959157 2.084192 2.084190 21 22 23 21 C 0.000000 22 H 1.098521 0.000000 23 H 1.096482 1.862647 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846304 0.9804419 0.9325037 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3445794761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499310060605E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005176625 0.000245970 0.002713453 2 1 -0.000781014 0.000006852 0.000438057 3 6 -0.001021552 0.000053372 0.000222470 4 1 -0.000013088 -0.000003767 -0.000029081 5 6 -0.001021913 -0.000053153 0.000222899 6 1 -0.000013163 0.000003772 -0.000029013 7 6 -0.005177253 -0.000245838 0.002713948 8 1 -0.000781147 -0.000006838 0.000438111 9 6 -0.002144225 -0.000017004 0.000981065 10 1 0.000144050 -0.000009171 0.000221414 11 1 -0.000158351 0.000038471 -0.000270741 12 6 -0.002144724 0.000017017 0.000980976 13 1 -0.000158438 -0.000038520 -0.000270638 14 1 0.000143897 0.000009214 0.000221330 15 6 0.004536839 -0.000012681 -0.002795485 16 1 0.000371199 -0.000001181 -0.000228587 17 6 0.004536730 0.000012327 -0.002795431 18 1 0.000371129 0.000001153 -0.000228530 19 8 0.003439901 -0.000050623 -0.001453392 20 8 0.003440373 0.000050508 -0.001453958 21 6 0.001493080 0.000000095 0.000222723 22 1 0.000169898 0.000000043 0.000197868 23 1 -0.000055604 -0.000000016 -0.000019458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177253 RMS 0.001574880 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004212243 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89581 # 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 -1.422253 1.418785 0.286661 2 1 0 -1.350578 2.505404 0.265644 3 6 0 -2.063661 0.730495 -0.671441 4 1 0 -2.571422 1.223179 -1.496794 5 6 0 -2.063544 -0.730823 -0.671267 6 1 0 -2.571199 -1.223785 -1.496518 7 6 0 -1.422053 -1.418779 0.287021 8 1 0 -1.350199 -2.505390 0.266268 9 6 0 -0.779358 -0.771151 1.477392 10 1 0 -1.303955 -1.133495 2.387231 11 1 0 0.263085 -1.147960 1.565193 12 6 0 -0.779401 0.771553 1.477162 13 1 0 0.263031 1.148451 1.564737 14 1 0 -1.303914 1.134137 2.386952 15 6 0 0.885126 0.672313 -1.186873 16 1 0 0.397478 1.450020 -1.732792 17 6 0 0.885159 -0.672545 -1.186731 18 1 0 0.397563 -1.450391 -1.732496 19 8 0 1.746710 1.165825 -0.189795 20 8 0 1.746756 -1.165805 -0.189539 21 6 0 2.395294 0.000087 0.396049 22 1 0 3.450487 0.000075 0.090582 23 1 0 2.205417 0.000200 1.475992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089183 0.000000 3 C 1.342799 2.130004 0.000000 4 H 2.130626 2.498149 1.087091 0.000000 5 C 2.439200 3.443731 1.461318 2.181183 0.000000 6 H 3.388656 4.301393 2.181183 2.446964 1.087091 7 C 2.837564 3.924891 2.439198 3.388655 1.342799 8 H 3.924890 5.010794 3.443731 4.301395 2.130005 9 C 2.574291 3.539836 2.919222 4.004326 2.503496 10 H 3.307646 4.212468 3.661569 4.716570 3.177031 11 H 3.326137 4.199977 3.734283 4.799218 3.254068 12 C 1.499820 2.190950 2.503499 3.501389 2.919230 13 H 2.132308 2.476429 3.254024 4.172850 3.734211 14 H 2.122792 2.526361 3.177091 4.086317 3.661668 15 C 2.837696 3.235491 2.994060 3.513862 3.305948 16 H 2.718564 2.857146 2.775137 2.986891 3.455364 17 C 3.445097 4.148165 3.305992 3.954473 2.993986 18 H 3.952328 4.764123 3.455390 4.002299 2.775073 19 O 3.214548 3.405156 3.865284 4.511961 4.283354 20 O 4.116976 4.824774 4.283393 5.105176 3.865185 21 C 4.074105 4.508345 4.642769 5.454088 4.642696 22 H 5.078855 5.418260 5.614269 6.346584 5.614193 23 H 4.072699 4.515096 4.834235 5.757719 4.834164 6 7 8 9 10 6 H 0.000000 7 C 2.130627 0.000000 8 H 2.498153 1.089183 0.000000 9 C 3.501387 1.499821 2.190951 0.000000 10 H 4.086266 2.122785 2.526405 1.110991 0.000000 11 H 4.172888 2.132313 2.476390 1.111927 1.769624 12 C 4.004334 2.574294 3.539835 1.542704 2.175451 13 H 4.799130 3.326069 4.199892 2.186110 2.887770 14 H 4.716688 3.307725 4.212553 2.175450 2.267632 15 C 3.954396 3.445011 4.148023 3.457225 4.563687 16 H 4.002263 3.952257 4.764020 4.077233 5.152088 17 C 3.513723 2.837611 3.235330 3.142912 4.216384 18 H 2.986735 2.718538 2.857053 3.485670 4.468527 19 O 5.105106 4.116866 4.824589 3.593384 4.608089 20 O 4.511795 3.214414 3.404906 3.052158 3.993448 21 C 5.453964 4.073966 4.508101 3.441297 4.351350 22 H 6.346450 5.078718 5.418008 4.517701 5.400397 23 H 5.757606 4.072554 4.514845 3.082835 3.798857 11 12 13 14 15 11 H 0.000000 12 C 2.186105 0.000000 13 H 2.296411 1.111929 0.000000 14 H 2.887688 1.110990 1.769621 0.000000 15 C 3.357708 3.142862 2.860956 4.216326 0.000000 16 H 4.200508 3.485566 3.314018 4.468423 1.068014 17 C 2.861133 3.457239 3.357625 4.563699 1.344857 18 H 3.314258 4.077276 4.200455 5.152151 2.245282 19 O 3.261094 3.052119 2.297823 3.993361 1.407141 20 O 2.297975 3.593427 3.261090 4.608105 2.261804 21 C 2.689094 3.441315 2.689074 4.351310 2.288698 22 H 3.694861 4.517713 3.694831 5.400346 2.943615 23 H 2.258071 3.082876 2.258145 3.798825 3.047254 16 17 18 19 20 16 H 0.000000 17 C 2.245283 0.000000 18 H 2.900410 1.068014 0.000000 19 O 2.069307 2.261803 3.323358 0.000000 20 O 3.323359 1.407141 2.069306 2.331630 0.000000 21 C 3.259683 2.288697 3.259681 1.456990 1.456989 22 H 3.840298 2.943612 3.840288 2.083372 2.083373 23 H 3.958145 3.047254 3.958150 2.084212 2.084210 21 22 23 21 C 0.000000 22 H 1.098518 0.000000 23 H 1.096508 1.862675 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803908 0.9724322 0.9262337 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8281144830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000296 0.000000 0.000201 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509006433014E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-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 -0.004556315 0.000169003 0.002340341 2 1 -0.000674657 -0.000005166 0.000372633 3 6 -0.001043975 0.000044269 0.000264898 4 1 -0.000024956 -0.000002818 -0.000018010 5 6 -0.001044310 -0.000044085 0.000265268 6 1 -0.000025027 0.000002823 -0.000017950 7 6 -0.004556847 -0.000168882 0.002340746 8 1 -0.000674773 0.000005182 0.000372678 9 6 -0.002055717 -0.000015502 0.000910389 10 1 0.000098359 -0.000008153 0.000186605 11 1 -0.000159284 0.000033996 -0.000219256 12 6 -0.002056127 0.000015521 0.000910332 13 1 -0.000159352 -0.000034038 -0.000219168 14 1 0.000098229 0.000008189 0.000186540 15 6 0.004005880 -0.000009024 -0.002371808 16 1 0.000334739 -0.000001215 -0.000200710 17 6 0.004005785 0.000008731 -0.002371759 18 1 0.000334679 0.000001190 -0.000200662 19 8 0.003320261 -0.000032261 -0.001437050 20 8 0.003320681 0.000032133 -0.001437528 21 6 0.001411137 0.000000084 0.000178917 22 1 0.000158461 0.000000039 0.000189442 23 1 -0.000056871 -0.000000015 -0.000024887 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556847 RMS 0.001415878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004266409 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15350 # 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 -1.436681 1.419247 0.294075 2 1 0 -1.375645 2.506624 0.279457 3 6 0 -2.067307 0.730549 -0.670583 4 1 0 -2.572753 1.223113 -1.497460 5 6 0 -2.067192 -0.730876 -0.670408 6 1 0 -2.572534 -1.223719 -1.497181 7 6 0 -1.436483 -1.419240 0.294435 8 1 0 -1.375270 -2.506611 0.280083 9 6 0 -0.786184 -0.771137 1.480316 10 1 0 -1.301330 -1.134088 2.395053 11 1 0 0.257732 -1.146960 1.557377 12 6 0 -0.786228 0.771538 1.480086 13 1 0 0.257675 1.147449 1.556924 14 1 0 -1.301294 1.134732 2.394770 15 6 0 0.897880 0.672272 -1.194296 16 1 0 0.410118 1.449925 -1.740190 17 6 0 0.897913 -0.672505 -1.194154 18 1 0 0.410200 -1.450297 -1.739893 19 8 0 1.754984 1.165776 -0.193401 20 8 0 1.755031 -1.165756 -0.193147 21 6 0 2.399946 0.000087 0.396591 22 1 0 3.457073 0.000077 0.097929 23 1 0 2.203082 0.000200 1.475317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089187 0.000000 3 C 1.342594 2.129651 0.000000 4 H 2.130428 2.497579 1.087115 0.000000 5 C 2.439426 3.444109 1.461426 2.181211 0.000000 6 H 3.388809 4.301680 2.181212 2.446832 1.087115 7 C 2.838486 3.926364 2.439424 3.388809 1.342594 8 H 3.926363 5.013235 3.444109 4.301682 2.129653 9 C 2.574509 3.540233 2.919368 4.004499 2.503641 10 H 3.309373 4.211420 3.669022 4.724888 3.185306 11 H 3.324513 4.201152 3.727554 4.791755 3.246755 12 C 1.499747 2.190764 2.503642 3.501625 2.919374 13 H 2.130612 2.479317 3.246712 4.164890 3.727481 14 H 2.124194 2.522334 3.185362 4.095592 3.669116 15 C 2.867646 3.271959 3.011645 3.527127 3.321887 16 H 2.747697 2.895607 2.792704 3.001313 3.469494 17 C 3.469954 4.177016 3.321930 3.966218 3.011572 18 H 3.972691 4.787926 3.469518 4.012967 2.792639 19 O 3.238612 3.438358 3.876472 4.520305 4.293466 20 O 4.136019 4.848801 4.293506 5.112499 3.876375 21 C 4.091972 4.533380 4.650676 5.459941 4.650603 22 H 5.099152 5.447100 5.625210 6.356091 5.625135 23 H 4.081287 4.529850 4.834721 5.756867 4.834651 6 7 8 9 10 6 H 0.000000 7 C 2.130429 0.000000 8 H 2.497583 1.089187 0.000000 9 C 3.501624 1.499747 2.190765 0.000000 10 H 4.095544 2.124188 2.522376 1.110789 0.000000 11 H 4.164927 2.130616 2.479279 1.112178 1.769898 12 C 4.004506 2.574512 3.540232 1.542675 2.175754 13 H 4.791668 3.324446 4.201069 2.185516 2.887623 14 H 4.725001 3.309450 4.211502 2.175753 2.268821 15 C 3.966143 3.469870 4.176877 3.474630 4.580708 16 H 4.012934 3.972624 4.787827 4.090955 5.167824 17 C 3.526991 2.867563 3.271801 3.162072 4.234635 18 H 3.001157 2.747670 2.895515 3.501762 4.486323 19 O 5.112430 4.135910 4.848619 3.607006 4.618498 20 O 4.520142 3.238480 3.438113 3.068220 4.005137 21 C 5.459819 4.091835 4.533141 3.452632 4.356563 22 H 6.355959 5.099017 5.446853 4.528907 5.404212 23 H 5.756755 4.081143 4.529601 3.087183 3.796502 11 12 13 14 15 11 H 0.000000 12 C 2.185512 0.000000 13 H 2.294409 1.112180 0.000000 14 H 2.887543 1.110788 1.769895 0.000000 15 C 3.360224 3.162024 2.864415 4.234576 0.000000 16 H 4.200117 3.501661 3.314467 4.486220 1.068015 17 C 2.864588 3.474644 3.360144 4.580720 1.344777 18 H 3.314702 4.090997 4.200065 5.167884 2.245174 19 O 3.264313 3.068182 2.303456 4.005050 1.407112 20 O 2.303604 3.607051 3.264314 4.618515 2.261715 21 C 2.692995 3.452651 2.692979 4.356526 2.288877 22 H 3.698847 4.528920 3.698822 5.404163 2.944684 23 H 2.259889 3.087225 2.259967 3.796473 3.046649 16 17 18 19 20 16 H 0.000000 17 C 2.245174 0.000000 18 H 2.900222 1.068015 0.000000 19 O 2.069290 2.261715 3.323239 0.000000 20 O 3.323240 1.407111 2.069289 2.331532 0.000000 21 C 3.259951 2.288875 3.259949 1.457017 1.457016 22 H 3.842484 2.944681 3.842475 2.083468 2.083468 23 H 3.956755 3.046649 3.956759 2.084222 2.084220 21 22 23 21 C 0.000000 22 H 1.098507 0.000000 23 H 1.096542 1.862710 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764486 0.9642867 0.9197692 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3052797693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000326 0.000000 0.000209 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517647609024E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003988666 0.000113365 0.002001036 2 1 -0.000576898 -0.000012408 0.000312888 3 6 -0.001066911 0.000036497 0.000300878 4 1 -0.000036327 -0.000002194 -0.000008280 5 6 -0.001067216 -0.000036342 0.000301188 6 1 -0.000036392 0.000002197 -0.000008228 7 6 -0.003989124 -0.000113256 0.002001374 8 1 -0.000576998 0.000012423 0.000312926 9 6 -0.001956031 -0.000014036 0.000836957 10 1 0.000058830 -0.000007141 0.000156446 11 1 -0.000156840 0.000029743 -0.000173507 12 6 -0.001956360 0.000014059 0.000836923 13 1 -0.000156892 -0.000029779 -0.000173432 14 1 0.000058723 0.000007170 0.000156395 15 6 0.003530654 -0.000006389 -0.002003022 16 1 0.000299466 -0.000001148 -0.000173899 17 6 0.003530580 0.000006147 -0.002002987 18 1 0.000299416 0.000001128 -0.000173861 19 8 0.003180466 -0.000018181 -0.001394165 20 8 0.003180834 0.000018048 -0.001394563 21 6 0.001334042 0.000000075 0.000139618 22 1 0.000146736 0.000000035 0.000178891 23 1 -0.000055092 -0.000000013 -0.000029576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989124 RMS 0.001271646 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004233290 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41118 # 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 -1.450835 1.419590 0.301170 2 1 0 -1.399624 2.507536 0.292421 3 6 0 -2.071481 0.730592 -0.669486 4 1 0 -2.574743 1.223058 -1.497779 5 6 0 -2.071366 -0.730919 -0.669309 6 1 0 -2.574527 -1.223664 -1.497498 7 6 0 -1.450639 -1.419582 0.301531 8 1 0 -1.399253 -2.507522 0.293050 9 6 0 -0.793451 -0.771125 1.483326 10 1 0 -1.299938 -1.134660 2.402427 11 1 0 0.251742 -1.145977 1.550500 12 6 0 -0.793496 0.771527 1.483096 13 1 0 0.251682 1.146464 1.550050 14 1 0 -1.299906 1.135306 2.402142 15 6 0 0.910504 0.672239 -1.201324 16 1 0 0.422774 1.449829 -1.747343 17 6 0 0.910537 -0.672472 -1.201181 18 1 0 0.422854 -1.450202 -1.747043 19 8 0 1.763851 1.165756 -0.197301 20 8 0 1.763899 -1.165736 -0.197048 21 6 0 2.404888 0.000087 0.397055 22 1 0 3.464018 0.000078 0.105647 23 1 0 2.200590 0.000199 1.474441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089186 0.000000 3 C 1.342420 2.129363 0.000000 4 H 2.130261 2.497120 1.087137 0.000000 5 C 2.439585 3.444380 1.461511 2.181233 0.000000 6 H 3.388906 4.301868 2.181233 2.446723 1.087137 7 C 2.839172 3.927460 2.439584 3.388905 1.342420 8 H 3.927460 5.015059 3.444380 4.301869 2.129364 9 C 2.574661 3.540525 2.919437 4.004592 2.503702 10 H 3.310929 4.210423 3.675744 4.732397 3.192753 11 H 3.322909 4.202134 3.721184 4.784700 3.239854 12 C 1.499677 2.190622 2.503703 3.501762 2.919442 13 H 2.129052 2.482128 3.239811 4.157380 3.721112 14 H 2.125484 2.518707 3.192807 4.103937 3.675834 15 C 2.896885 3.307005 3.029602 3.540937 3.338179 16 H 2.776280 2.932664 2.810762 3.016425 3.484043 17 C 3.494261 4.204776 3.338221 3.978465 3.029530 18 H 3.992693 4.810877 3.484064 4.024182 2.810697 19 O 3.262992 3.470991 3.888714 4.529672 4.304539 20 O 4.155316 4.872411 4.304579 5.120748 3.888619 21 C 4.109839 4.557692 4.659294 5.466515 4.659222 22 H 5.119475 5.475147 5.637040 6.366576 5.636966 23 H 4.089516 4.543727 4.835337 5.756152 4.835268 6 7 8 9 10 6 H 0.000000 7 C 2.130262 0.000000 8 H 2.497123 1.089186 0.000000 9 C 3.501762 1.499677 2.190623 0.000000 10 H 4.103891 2.125478 2.518747 1.110601 0.000000 11 H 4.157418 2.129057 2.482090 1.112409 1.770203 12 C 4.004597 2.574663 3.540525 1.542651 2.176052 13 H 4.784612 3.322844 4.202054 2.184926 2.887490 14 H 4.732504 3.311003 4.210503 2.176051 2.269966 15 C 3.978392 3.494179 4.204641 3.492006 4.597603 16 H 4.024152 3.992629 4.810781 4.104761 5.183427 17 C 3.540803 2.896803 3.306851 3.181177 4.252741 18 H 3.016270 2.776252 2.932572 3.517930 4.503963 19 O 5.120680 4.155208 4.872232 3.621576 4.630044 20 O 4.529511 3.262863 3.470752 3.085355 4.018126 21 C 5.466394 4.109705 4.557456 3.464697 4.362900 22 H 6.366446 5.119341 5.474905 4.540792 5.409076 23 H 5.756041 4.089373 4.543481 3.091812 3.795097 11 12 13 14 15 11 H 0.000000 12 C 2.184922 0.000000 13 H 2.292441 1.112411 0.000000 14 H 2.887413 1.110600 1.770201 0.000000 15 C 3.363393 3.181129 2.868622 4.252682 0.000000 16 H 4.200384 3.517832 3.315735 4.503862 1.068019 17 C 2.868792 3.492020 3.363315 4.597614 1.344711 18 H 3.315965 4.104800 4.200333 5.183483 2.245076 19 O 3.268852 3.085316 2.310901 4.018039 1.407061 20 O 2.311047 3.621621 3.268856 4.630063 2.261637 21 C 2.698136 3.464717 2.698124 4.362865 2.289058 22 H 3.704019 4.540806 3.703998 5.409029 2.946253 23 H 2.262193 3.091856 2.262274 3.795071 3.045600 16 17 18 19 20 16 H 0.000000 17 C 2.245076 0.000000 18 H 2.900031 1.068019 0.000000 19 O 2.069254 2.261637 3.323132 0.000000 20 O 3.323133 1.407060 2.069253 2.331491 0.000000 21 C 3.260210 2.289057 3.260208 1.457042 1.457041 22 H 3.845063 2.946250 3.845056 2.083542 2.083542 23 H 3.954990 3.045600 3.954993 2.084223 2.084222 21 22 23 21 C 0.000000 22 H 1.098488 0.000000 23 H 1.096585 1.862752 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728105 0.9560166 0.9131111 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7762439013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000356 0.000000 0.000217 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525337000979E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-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 -0.003473119 0.000074140 0.001695413 2 1 -0.000488335 -0.000015822 0.000259218 3 6 -0.001087880 0.000029573 0.000328741 4 1 -0.000047044 -0.000001758 0.000000126 5 6 -0.001088154 -0.000029447 0.000329004 6 1 -0.000047100 0.000001762 0.000000169 7 6 -0.003473508 -0.000074043 0.001695688 8 1 -0.000488420 0.000015837 0.000259251 9 6 -0.001845724 -0.000012441 0.000761472 10 1 0.000025624 -0.000006172 0.000130501 11 1 -0.000151515 0.000025681 -0.000133667 12 6 -0.001845977 0.000012464 0.000761447 13 1 -0.000151554 -0.000025712 -0.000133604 14 1 0.000025538 0.000006196 0.000130462 15 6 0.003106666 -0.000004470 -0.001682967 16 1 0.000266048 -0.000001025 -0.000148763 17 6 0.003106611 0.000004273 -0.001682945 18 1 0.000266009 0.000001008 -0.000148734 19 8 0.003022656 -0.000008075 -0.001328728 20 8 0.003022975 0.000007948 -0.001329055 21 6 0.001261800 0.000000063 0.000104033 22 1 0.000134987 0.000000033 0.000166380 23 1 -0.000050583 -0.000000014 -0.000033441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473508 RMS 0.001140783 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112297 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.66885 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464667 1.419839 0.307904 2 1 0 -1.422365 2.508191 0.304439 3 6 0 -2.076246 0.730626 -0.668134 4 1 0 -2.577497 1.223011 -1.497721 5 6 0 -2.076133 -0.730952 -0.667957 6 1 0 -2.577283 -1.223617 -1.497438 7 6 0 -1.464472 -1.419831 0.308267 8 1 0 -1.421998 -2.508177 0.305070 9 6 0 -0.801132 -0.771116 1.486394 10 1 0 -1.299806 -1.135201 2.409334 11 1 0 0.245160 -1.145018 1.544606 12 6 0 -0.801178 0.771518 1.486164 13 1 0 0.245098 1.145504 1.544158 14 1 0 -1.299778 1.135847 2.409047 15 6 0 0.922995 0.672211 -1.207948 16 1 0 0.435382 1.449736 -1.754178 17 6 0 0.923028 -0.672446 -1.207805 18 1 0 0.435460 -1.450109 -1.753877 19 8 0 1.773291 1.165759 -0.201452 20 8 0 1.773341 -1.165740 -0.201200 21 6 0 2.410147 0.000088 0.397430 22 1 0 3.471314 0.000080 0.113635 23 1 0 2.198064 0.000199 1.473360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089179 0.000000 3 C 1.342273 2.129131 0.000000 4 H 2.130121 2.496758 1.087156 0.000000 5 C 2.439692 3.444563 1.461578 2.181248 0.000000 6 H 3.388957 4.301975 2.181248 2.446627 1.087156 7 C 2.839670 3.928250 2.439691 3.388957 1.342273 8 H 3.928249 5.016368 3.444563 4.301976 2.129132 9 C 2.574762 3.540735 2.919441 4.004616 2.503691 10 H 3.312312 4.209502 3.681709 4.739065 3.199347 11 H 3.321359 4.202926 3.715264 4.778148 3.233463 12 C 1.499611 2.190520 2.503692 3.501817 2.919445 13 H 2.127646 2.484804 3.233419 4.150431 3.715192 14 H 2.126650 2.515498 3.199399 4.111325 3.681795 15 C 2.925352 3.340487 3.047993 3.555389 3.354881 16 H 2.804151 2.968073 2.829291 3.032262 3.498997 17 C 3.517970 4.231335 3.354922 3.991300 3.047921 18 H 4.012235 4.832838 3.499016 4.035975 2.829224 19 O 3.287609 3.502894 3.902060 4.540148 4.316620 20 O 4.174817 4.895505 4.316660 5.129998 3.901967 21 C 4.127698 4.581198 4.668709 5.473914 4.668638 22 H 5.139782 5.502284 5.649804 6.378099 5.649731 23 H 4.097470 4.556743 4.836243 5.755742 4.836174 6 7 8 9 10 6 H 0.000000 7 C 2.130121 0.000000 8 H 2.496761 1.089179 0.000000 9 C 3.501816 1.499611 2.190521 0.000000 10 H 4.111281 2.126644 2.515537 1.110429 0.000000 11 H 4.150468 2.127650 2.484767 1.112618 1.770529 12 C 4.004621 2.574764 3.540734 1.542634 2.176339 13 H 4.778061 3.321294 4.202848 2.184345 2.887364 14 H 4.739167 3.312384 4.209581 2.176337 2.271047 15 C 3.991229 3.517889 4.231204 3.509314 4.614359 16 H 4.035948 4.012173 4.832746 4.118550 5.198808 17 C 3.555256 2.925272 3.340336 3.200183 4.270694 18 H 3.032108 2.804121 2.967982 3.534056 4.521355 19 O 5.129931 4.174710 4.895329 3.637027 4.642688 20 O 4.539990 3.287484 3.502661 3.103484 4.032376 21 C 5.473795 4.127565 4.580967 3.477486 4.370399 22 H 6.377971 5.139651 5.502045 4.553351 5.415043 23 H 5.755632 4.097328 4.556500 3.096816 3.794769 11 12 13 14 15 11 H 0.000000 12 C 2.184341 0.000000 13 H 2.290522 1.112619 0.000000 14 H 2.887288 1.110428 1.770527 0.000000 15 C 3.367244 3.200136 2.873610 4.270635 0.000000 16 H 4.201298 3.533960 3.317798 4.521255 1.068025 17 C 2.873777 3.509328 3.367169 4.614369 1.344657 18 H 3.318024 4.118588 4.201248 5.198861 2.244989 19 O 3.274690 3.103444 2.320117 4.032289 1.406992 20 O 2.320259 3.637074 3.274698 4.642709 2.261569 21 C 2.704524 3.477507 2.704515 4.370365 2.289238 22 H 3.710391 4.553366 3.710373 5.414998 2.948266 23 H 2.265045 3.096861 2.265130 3.794747 3.044144 16 17 18 19 20 16 H 0.000000 17 C 2.244989 0.000000 18 H 2.899845 1.068025 0.000000 19 O 2.069203 2.261568 3.323038 0.000000 20 O 3.323039 1.406992 2.069202 2.331499 0.000000 21 C 3.260459 2.289237 3.260458 1.457064 1.457063 22 H 3.848001 2.948264 3.847994 2.083595 2.083596 23 H 3.952873 3.044144 3.952876 2.084216 2.084215 21 22 23 21 C 0.000000 22 H 1.098461 0.000000 23 H 1.096633 1.862799 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694850 0.9476366 0.9062649 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2414629111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532170809701E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-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 -0.003009082 0.000047299 0.001423075 2 1 -0.000409323 -0.000016376 0.000211814 3 6 -0.001104269 0.000023277 0.000347640 4 1 -0.000056855 -0.000001433 0.000007200 5 6 -0.001104506 -0.000023172 0.000347854 6 1 -0.000056903 0.000001436 0.000007236 7 6 -0.003009415 -0.000047217 0.001423304 8 1 -0.000409395 0.000016389 0.000211841 9 6 -0.001726035 -0.000010707 0.000684608 10 1 -0.000001250 -0.000005266 0.000108300 11 1 -0.000143874 0.000021816 -0.000099822 12 6 -0.001726218 0.000010728 0.000684587 13 1 -0.000143902 -0.000021842 -0.000099775 14 1 -0.000001316 0.000005287 0.000108270 15 6 0.002729332 -0.000003057 -0.001405858 16 1 0.000234926 -0.000000872 -0.000125676 17 6 0.002729290 0.000002900 -0.001405837 18 1 0.000234897 0.000000858 -0.000125654 19 8 0.002849731 -0.000001406 -0.001245079 20 8 0.002850014 0.000001285 -0.001245362 21 6 0.001194384 0.000000057 0.000071554 22 1 0.000123508 0.000000027 0.000152161 23 1 -0.000043740 -0.000000010 -0.000036380 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009415 RMS 0.001022035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916044 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92653 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478135 1.420015 0.314240 2 1 0 -1.443753 2.508641 0.315436 3 6 0 -2.081663 0.730652 -0.666522 4 1 0 -2.581115 1.222967 -1.497257 5 6 0 -2.081551 -0.730978 -0.666344 6 1 0 -2.580903 -1.223573 -1.496972 7 6 0 -1.477942 -1.420007 0.314603 8 1 0 -1.443389 -2.508627 0.316068 9 6 0 -0.809183 -0.771110 1.489484 10 1 0 -1.300924 -1.135700 2.415756 11 1 0 0.238046 -1.144091 1.539703 12 6 0 -0.809230 0.771512 1.489254 13 1 0 0.237983 1.144575 1.539258 14 1 0 -1.300898 1.136347 2.415466 15 6 0 0.935348 0.672189 -1.214160 16 1 0 0.447883 1.449646 -1.760633 17 6 0 0.935381 -0.672424 -1.214017 18 1 0 0.447960 -1.450021 -1.760331 19 8 0 1.783271 1.165782 -0.205801 20 8 0 1.783322 -1.165763 -0.205550 21 6 0 2.415755 0.000088 0.397701 22 1 0 3.478958 0.000082 0.121762 23 1 0 2.195653 0.000198 1.472072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089169 0.000000 3 C 1.342148 2.128947 0.000000 4 H 2.130003 2.496479 1.087174 0.000000 5 C 2.439759 3.444678 1.461630 2.181257 0.000000 6 H 3.388974 4.302018 2.181258 2.446541 1.087174 7 C 2.840022 3.928797 2.439758 3.388974 1.342148 8 H 3.928796 5.017268 3.444678 4.302019 2.128948 9 C 2.574826 3.540881 2.919394 4.004586 2.503622 10 H 3.313526 4.208677 3.686904 4.744879 3.205077 11 H 3.319892 4.203538 3.709871 4.772187 3.227667 12 C 1.499550 2.190453 2.503623 3.501805 2.919397 13 H 2.126405 2.487297 3.227624 4.144138 3.709800 14 H 2.127683 2.512712 3.205127 4.117750 3.686987 15 C 2.952990 3.372290 3.066868 3.570576 3.372041 16 H 2.831170 3.001636 2.848269 3.048865 3.514346 17 C 3.541035 4.256604 3.372080 4.004806 3.066798 18 H 4.031227 4.853698 3.514363 4.048378 2.848202 19 O 3.312379 3.533928 3.916545 4.551812 4.329740 20 O 4.194465 4.917996 4.329780 5.140316 3.916454 21 C 4.145545 4.603847 4.679003 5.482245 4.678932 22 H 5.160042 5.528423 5.663536 6.390709 5.663464 23 H 4.105262 4.568957 4.837621 5.755831 4.837552 6 7 8 9 10 6 H 0.000000 7 C 2.130004 0.000000 8 H 2.496481 1.089169 0.000000 9 C 3.501805 1.499550 2.190454 0.000000 10 H 4.117707 2.127677 2.512750 1.110276 0.000000 11 H 4.144176 2.126409 2.487261 1.112802 1.770866 12 C 4.004590 2.574827 3.540881 1.542622 2.176609 13 H 4.772100 3.319828 4.203462 2.183778 2.887237 14 H 4.744978 3.313596 4.208755 2.176608 2.272047 15 C 4.004737 3.540956 4.256474 3.526499 4.630946 16 H 4.048353 4.031168 4.853609 4.132219 5.213882 17 C 3.570445 2.952912 3.372143 3.219031 4.288465 18 H 3.048712 2.831140 3.001546 3.550018 4.538402 19 O 5.140249 4.194358 4.917821 3.653268 4.656355 20 O 4.551656 3.312256 3.533699 3.122495 4.047804 21 C 5.482128 4.145414 4.603619 3.490984 4.379071 22 H 6.390583 5.159913 5.528189 4.566570 5.422147 23 H 5.755721 4.105121 4.568717 3.102299 3.795636 11 12 13 14 15 11 H 0.000000 12 C 2.183774 0.000000 13 H 2.288667 1.112803 0.000000 14 H 2.887163 1.110275 1.770865 0.000000 15 C 3.371774 3.218985 2.879370 4.288406 0.000000 16 H 4.202823 3.549924 3.320603 4.538303 1.068033 17 C 2.879534 3.526513 3.371701 4.630955 1.344612 18 H 3.320826 4.132256 4.202774 5.213932 2.244911 19 O 3.281771 3.122455 2.331008 4.047717 1.406910 20 O 2.331149 3.653316 3.281782 4.656377 2.261508 21 C 2.712145 3.491005 2.712139 4.379038 2.289414 22 H 3.717956 4.566585 3.717940 5.422103 2.950655 23 H 2.268523 3.102345 2.268609 3.795616 3.042331 16 17 18 19 20 16 H 0.000000 17 C 2.244911 0.000000 18 H 2.899667 1.068034 0.000000 19 O 2.069140 2.261508 3.322957 0.000000 20 O 3.322957 1.406909 2.069139 2.331545 0.000000 21 C 3.260697 2.289413 3.260695 1.457084 1.457083 22 H 3.851242 2.950653 3.851237 2.083629 2.083629 23 H 3.950440 3.042331 3.950442 2.084203 2.084202 21 22 23 21 C 0.000000 22 H 1.098427 0.000000 23 H 1.096685 1.862849 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664827 0.9391656 0.8992407 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7017029137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538237907396E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-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 -0.002595697 0.000029615 0.001183285 2 1 -0.000339997 -0.000014999 0.000170700 3 6 -0.001113613 0.000017578 0.000357410 4 1 -0.000065496 -0.000001161 0.000012964 5 6 -0.001113806 -0.000017494 0.000357581 6 1 -0.000065537 0.000001164 0.000012992 7 6 -0.002595985 -0.000029547 0.001183475 8 1 -0.000340057 0.000015011 0.000170722 9 6 -0.001598810 -0.000008903 0.000607058 10 1 -0.000021950 -0.000004421 0.000089371 11 1 -0.000134507 0.000018201 -0.000071933 12 6 -0.001598931 0.000008920 0.000607032 13 1 -0.000134526 -0.000018224 -0.000071898 14 1 -0.000021997 0.000004439 0.000089348 15 6 0.002394157 -0.000002010 -0.001166384 16 1 0.000206340 -0.000000708 -0.000104820 17 6 0.002394130 0.000001887 -0.001166378 18 1 0.000206319 0.000000697 -0.000104805 19 8 0.002665216 0.000002485 -0.001147754 20 8 0.002665461 -0.000002593 -0.001147986 21 6 0.001131718 0.000000047 0.000041734 22 1 0.000112606 0.000000026 0.000136572 23 1 -0.000035038 -0.000000010 -0.000038284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665461 RMS 0.000914306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670549 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18420 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491214 1.420137 0.320145 2 1 0 -1.463717 2.508935 0.325365 3 6 0 -2.087780 0.730672 -0.664651 4 1 0 -2.585689 1.222928 -1.496369 5 6 0 -2.087669 -0.730997 -0.664471 6 1 0 -2.585479 -1.223534 -1.496082 7 6 0 -1.491022 -1.420129 0.320510 8 1 0 -1.463356 -2.508920 0.325998 9 6 0 -0.817548 -0.771107 1.492554 10 1 0 -1.303233 -1.136151 2.421679 11 1 0 0.230477 -1.143206 1.535760 12 6 0 -0.817595 0.771509 1.492324 13 1 0 0.230412 1.143689 1.535316 14 1 0 -1.303209 1.136800 2.421387 15 6 0 0.947557 0.672170 -1.219945 16 1 0 0.460228 1.449563 -1.766651 17 6 0 0.947589 -0.672406 -1.219803 18 1 0 0.460303 -1.449938 -1.766349 19 8 0 1.793748 1.165819 -0.210290 20 8 0 1.793799 -1.165801 -0.210039 21 6 0 2.421748 0.000088 0.397848 22 1 0 3.486946 0.000083 0.129877 23 1 0 2.193533 0.000198 1.470581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089157 0.000000 3 C 1.342042 2.128803 0.000000 4 H 2.129904 2.496267 1.087191 0.000000 5 C 2.439797 3.444743 1.461670 2.181262 0.000000 6 H 3.388967 4.302016 2.181262 2.446462 1.087191 7 C 2.840266 3.929161 2.439796 3.388966 1.342042 8 H 3.929161 5.017855 3.444743 4.302017 2.128804 9 C 2.574863 3.540980 2.919309 4.004517 2.503513 10 H 3.314573 4.207961 3.691338 4.749847 3.209955 11 H 3.318534 4.203984 3.705070 4.766884 3.222535 12 C 1.499494 2.190414 2.503513 3.501745 2.919312 13 H 2.125337 2.489568 3.222491 4.138576 3.704998 14 H 2.128578 2.510344 3.210003 4.123225 3.691418 15 C 2.979754 3.402341 3.086267 3.586581 3.389694 16 H 2.857221 3.033210 2.867674 3.066272 3.530074 17 C 3.563416 4.280522 3.389733 4.019059 3.086198 18 H 4.049594 4.873376 3.530089 4.061425 2.867607 19 O 3.337216 3.563981 3.932182 4.564726 4.343914 20 O 4.214200 4.939812 4.343954 5.151755 3.932093 21 C 4.163393 4.625624 4.690256 5.491613 4.690186 22 H 5.180234 5.553522 5.678257 6.404445 5.678186 23 H 4.113039 4.580475 4.839675 5.756633 4.839606 6 7 8 9 10 6 H 0.000000 7 C 2.129904 0.000000 8 H 2.496269 1.089157 0.000000 9 C 3.501745 1.499495 2.190414 0.000000 10 H 4.123183 2.128572 2.510380 1.110144 0.000000 11 H 4.138614 2.125341 2.489531 1.112960 1.771205 12 C 4.004520 2.574865 3.540980 1.542617 2.176859 13 H 4.766798 3.318471 4.203909 2.183230 2.887105 14 H 4.749943 3.314641 4.208037 2.176857 2.272951 15 C 4.018991 3.563339 4.280395 3.543487 4.647312 16 H 4.061402 4.049537 4.873289 4.145661 5.228558 17 C 3.586453 2.979677 3.402197 3.237643 4.306001 18 H 3.066120 2.857191 3.033122 3.565693 4.555008 19 O 5.151689 4.214094 4.939640 3.670181 4.670933 20 O 4.564572 3.337097 3.563757 3.142251 4.064286 21 C 5.491497 4.163263 4.625399 3.505162 4.388896 22 H 6.404321 5.180107 5.553292 4.580425 5.430396 23 H 5.756524 4.112899 4.580238 3.108376 3.797795 11 12 13 14 15 11 H 0.000000 12 C 2.183226 0.000000 13 H 2.286895 1.112962 0.000000 14 H 2.887033 1.110143 1.771204 0.000000 15 C 3.376937 3.237597 2.885843 4.305941 0.000000 16 H 4.204897 3.565600 3.324058 4.554909 1.068043 17 C 2.886005 3.543501 3.376866 4.647320 1.344576 18 H 3.324278 4.145697 4.204847 5.228606 2.244842 19 O 3.290000 3.142210 2.343427 4.064198 1.406817 20 O 2.343566 3.670230 3.290013 4.670956 2.261454 21 C 2.720962 3.505183 2.720958 4.388864 2.289583 22 H 3.726689 4.580440 3.726675 5.430353 2.953341 23 H 2.272710 3.108422 2.272798 3.797776 3.040220 16 17 18 19 20 16 H 0.000000 17 C 2.244842 0.000000 18 H 2.899501 1.068043 0.000000 19 O 2.069069 2.261454 3.322887 0.000000 20 O 3.322887 1.406816 2.069069 2.331620 0.000000 21 C 3.260919 2.289582 3.260918 1.457101 1.457101 22 H 3.854716 2.953339 3.854711 2.083644 2.083645 23 H 3.947743 3.040219 3.947745 2.084185 2.084184 21 22 23 21 C 0.000000 22 H 1.098388 0.000000 23 H 1.096740 1.862902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638159 0.9306253 0.8920528 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1580372623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000433 0.000000 0.000233 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543619818235E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231694 0.000018477 0.000974820 2 1 -0.000280243 -0.000012533 0.000135700 3 6 -0.001113890 0.000012538 0.000358539 4 1 -0.000072710 -0.000000925 0.000017457 5 6 -0.001114049 -0.000012470 0.000358676 6 1 -0.000072742 0.000000928 0.000017479 7 6 -0.002231939 -0.000018423 0.000974973 8 1 -0.000280292 0.000012544 0.000135719 9 6 -0.001466335 -0.000007144 0.000529641 10 1 -0.000036795 -0.000003640 0.000073261 11 1 -0.000123999 0.000014890 -0.000049821 12 6 -0.001466400 0.000007156 0.000529609 13 1 -0.000124009 -0.000014911 -0.000049797 14 1 -0.000036827 0.000003657 0.000073242 15 6 0.002096842 -0.000001224 -0.000959770 16 1 0.000180376 -0.000000549 -0.000086235 17 6 0.002096834 0.000001130 -0.000959775 18 1 0.000180361 0.000000540 -0.000086225 19 8 0.002473037 0.000004293 -0.001041280 20 8 0.002473248 -0.000004387 -0.001041475 21 6 0.001073642 0.000000039 0.000014315 22 1 0.000102573 0.000000022 0.000120012 23 1 -0.000024991 -0.000000010 -0.000039065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473248 RMS 0.000816648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412364 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44187 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503890 1.420221 0.325600 2 1 0 -1.482240 2.509115 0.334211 3 6 0 -2.094634 0.730687 -0.662530 4 1 0 -2.591295 1.222892 -1.495045 5 6 0 -2.094524 -0.731012 -0.662350 6 1 0 -2.591088 -1.223498 -1.494757 7 6 0 -1.503699 -1.420212 0.325965 8 1 0 -1.481882 -2.509101 0.334847 9 6 0 -0.826157 -0.771107 1.495552 10 1 0 -1.306630 -1.136550 2.427093 11 1 0 0.222537 -1.142371 1.532694 12 6 0 -0.826204 0.771509 1.495321 13 1 0 0.222471 1.142853 1.532252 14 1 0 -1.306608 1.137199 2.426800 15 6 0 0.959610 0.672156 -1.225289 16 1 0 0.472372 1.449487 -1.772183 17 6 0 0.959643 -0.672392 -1.225146 18 1 0 0.472446 -1.449862 -1.771880 19 8 0 1.804668 1.165866 -0.214851 20 8 0 1.804720 -1.165848 -0.214601 21 6 0 2.428163 0.000088 0.397851 22 1 0 3.495278 0.000085 0.137803 23 1 0 2.191900 0.000197 1.468896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089144 0.000000 3 C 1.341952 2.128691 0.000000 4 H 2.129821 2.496108 1.087207 0.000000 5 C 2.439815 3.444772 1.461699 2.181262 0.000000 6 H 3.388945 4.301984 2.181263 2.446390 1.087207 7 C 2.840433 3.929395 2.439814 3.388944 1.341952 8 H 3.929395 5.018216 3.444772 4.301985 2.128692 9 C 2.574884 3.541047 2.919201 4.004424 2.503378 10 H 3.315458 4.207359 3.695037 4.753998 3.214016 11 H 3.317304 4.204281 3.700897 4.762282 3.218106 12 C 1.499445 2.190396 2.503378 3.501654 2.919203 13 H 2.124444 2.491589 3.218062 4.133789 3.700825 14 H 2.129335 2.508372 3.214063 4.127788 3.695115 15 C 3.005610 3.430611 3.106209 3.603471 3.407861 16 H 2.882214 3.062714 2.887477 3.084510 3.546161 17 C 3.585085 4.303066 3.407899 4.034118 3.106141 18 H 4.067272 4.891822 3.546175 4.075140 2.887410 19 O 3.362043 3.592986 3.948969 4.578934 4.359139 20 O 4.233966 4.960913 4.359180 5.164355 3.948881 21 C 4.181272 4.646560 4.702540 5.502115 4.702471 22 H 5.200359 5.577589 5.693982 6.419332 5.693912 23 H 4.120978 4.591458 4.842620 5.758375 4.842551 6 7 8 9 10 6 H 0.000000 7 C 2.129821 0.000000 8 H 2.496109 1.089144 0.000000 9 C 3.501654 1.499445 2.190397 0.000000 10 H 4.127748 2.129329 2.508407 1.110033 0.000000 11 H 4.133827 2.124449 2.491552 1.113093 1.771534 12 C 4.004426 2.574885 3.541047 1.542615 2.177084 13 H 4.762195 3.317241 4.204208 2.182706 2.886964 14 H 4.754092 3.315525 4.207434 2.177082 2.273749 15 C 4.034051 3.585009 4.302941 3.560189 4.663385 16 H 4.075119 4.067217 4.891738 4.158762 5.242743 17 C 3.603345 3.005534 3.430470 3.255921 4.323227 18 H 3.084360 2.882184 3.062627 3.580948 4.571067 19 O 5.164289 4.233860 4.960742 3.687625 4.686273 20 O 4.578782 3.361927 3.592767 3.162587 4.081655 21 C 5.502000 4.181144 4.646338 3.519984 4.399824 22 H 6.419210 5.200233 5.577362 4.594890 5.439771 23 H 5.758267 4.120838 4.591222 3.115171 3.801322 11 12 13 14 15 11 H 0.000000 12 C 2.182703 0.000000 13 H 2.285224 1.113095 0.000000 14 H 2.886893 1.110032 1.771533 0.000000 15 C 3.382641 3.255876 2.892916 4.323166 0.000000 16 H 4.207417 3.580857 3.328027 4.570968 1.068053 17 C 2.893076 3.560203 3.382570 4.663392 1.344548 18 H 3.328245 4.158796 4.207368 5.242789 2.244783 19 O 3.299244 3.162546 2.357169 4.081566 1.406719 20 O 2.357307 3.687675 3.299258 4.686298 2.261406 21 C 2.730910 3.520005 2.730907 4.399792 2.289740 22 H 3.736544 4.594906 3.736532 5.439728 2.956233 23 H 2.277702 3.115217 2.277790 3.801304 3.037878 16 17 18 19 20 16 H 0.000000 17 C 2.244783 0.000000 18 H 2.899349 1.068053 0.000000 19 O 2.068994 2.261406 3.322828 0.000000 20 O 3.322828 1.406718 2.068993 2.331713 0.000000 21 C 3.261123 2.289739 3.261122 1.457116 1.457116 22 H 3.858339 2.956231 3.858335 2.083644 2.083645 23 H 3.944846 3.037877 3.944847 2.084163 2.084162 21 22 23 21 C 0.000000 22 H 1.098344 0.000000 23 H 1.096794 1.862955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614994 0.9220402 0.8847189 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6118158039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548390790478E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-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 -0.001915090 0.000011821 0.000795952 2 1 -0.000229706 -0.000009679 0.000106487 3 6 -0.001103814 0.000008284 0.000351988 4 1 -0.000078303 -0.000000719 0.000020758 5 6 -0.001103941 -0.000008231 0.000352090 6 1 -0.000078327 0.000000721 0.000020774 7 6 -0.001915294 -0.000011777 0.000796079 8 1 -0.000229746 0.000009688 0.000106503 9 6 -0.001331168 -0.000005553 0.000453260 10 1 -0.000046285 -0.000002925 0.000059558 11 1 -0.000112879 0.000011944 -0.000033146 12 6 -0.001331182 0.000005559 0.000453218 13 1 -0.000112883 -0.000011964 -0.000033134 14 1 -0.000046301 0.000002942 0.000059542 15 6 0.001833392 -0.000000625 -0.000781757 16 1 0.000156990 -0.000000403 -0.000069845 17 6 0.001833393 0.000000556 -0.000781766 18 1 0.000156982 0.000000397 -0.000069840 19 8 0.002277284 0.000004675 -0.000929995 20 8 0.002277466 -0.000004754 -0.000930162 21 6 0.001019910 0.000000034 -0.000010817 22 1 0.000093643 0.000000020 0.000102933 23 1 -0.000014142 -0.000000010 -0.000038681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277466 RMS 0.000728239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003176711 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69954 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516171 1.420279 0.330592 2 1 0 -1.499364 2.509220 0.341995 3 6 0 -2.102246 0.730698 -0.660177 4 1 0 -2.597990 1.222860 -1.493285 5 6 0 -2.102136 -0.731023 -0.659997 6 1 0 -2.597784 -1.223465 -1.492996 7 6 0 -1.515982 -1.420269 0.330959 8 1 0 -1.499009 -2.509205 0.342632 9 6 0 -0.834931 -0.771108 1.498419 10 1 0 -1.310962 -1.136892 2.431997 11 1 0 0.214323 -1.141594 1.530376 12 6 0 -0.834978 0.771510 1.498188 13 1 0 0.214257 1.142073 1.529934 14 1 0 -1.310941 1.137543 2.431702 15 6 0 0.971496 0.672144 -1.230171 16 1 0 0.484273 1.449418 -1.777180 17 6 0 0.971529 -0.672381 -1.230028 18 1 0 0.484347 -1.449794 -1.776877 19 8 0 1.815973 1.165917 -0.219418 20 8 0 1.816026 -1.165899 -0.219169 21 6 0 2.435046 0.000088 0.397688 22 1 0 3.503961 0.000086 0.145351 23 1 0 2.190967 0.000196 1.467032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089131 0.000000 3 C 1.341875 2.128604 0.000000 4 H 2.129750 2.495988 1.087223 0.000000 5 C 2.439820 3.444778 1.461721 2.181261 0.000000 6 H 3.388915 4.301937 2.181261 2.446325 1.087223 7 C 2.840548 3.929540 2.439819 3.388914 1.341875 8 H 3.929540 5.018426 3.444778 4.301937 2.128605 9 C 2.574894 3.541093 2.919083 4.004320 2.503233 10 H 3.316192 4.206868 3.698049 4.757385 3.217314 11 H 3.316215 4.204452 3.697363 4.758390 3.214387 12 C 1.499401 2.190394 2.503233 3.501548 2.919085 13 H 2.123723 2.493348 3.214343 4.129784 3.697291 14 H 2.129958 2.506766 3.217360 4.131501 3.698125 15 C 3.030540 3.457124 3.126693 3.621291 3.426542 16 H 2.906085 3.090130 2.907634 3.103590 3.562574 17 C 3.606024 4.324252 3.426580 4.050025 3.126626 18 H 4.084216 4.909025 3.562587 4.089536 2.907568 19 O 3.386797 3.620927 3.966878 4.594459 4.375394 20 O 4.253715 4.981287 4.375434 5.178135 3.966792 21 C 4.199233 4.666736 4.715918 5.513837 4.715850 22 H 5.220439 5.600686 5.710712 6.435379 5.710642 23 H 4.129285 4.602113 4.846682 5.761292 4.846614 6 7 8 9 10 6 H 0.000000 7 C 2.129751 0.000000 8 H 2.495989 1.089131 0.000000 9 C 3.501548 1.499401 2.190394 0.000000 10 H 4.131461 2.129952 2.506801 1.109943 0.000000 11 H 4.129822 2.123727 2.493312 1.113200 1.771846 12 C 4.004322 2.574895 3.541093 1.542618 2.177282 13 H 4.758303 3.316152 4.204379 2.182212 2.886814 14 H 4.757476 3.316259 4.206942 2.177281 2.274435 15 C 4.049960 3.605949 4.324129 3.576500 4.679071 16 H 4.089516 4.084162 4.908942 4.171401 5.256334 17 C 3.621165 3.030466 3.456985 3.273754 4.340042 18 H 3.103441 2.906055 3.090044 3.595646 4.586465 19 O 5.178069 4.253610 4.981118 3.705444 4.702197 20 O 4.594308 3.386683 3.620712 3.183322 4.099705 21 C 5.513723 4.199106 4.666517 3.535406 4.411770 22 H 6.435259 5.220315 5.600463 4.609937 5.450226 23 H 5.761184 4.129147 4.601880 3.122811 3.806263 11 12 13 14 15 11 H 0.000000 12 C 2.182209 0.000000 13 H 2.283667 1.113202 0.000000 14 H 2.886743 1.109942 1.771845 0.000000 15 C 3.388743 3.273708 2.900418 4.339981 0.000000 16 H 4.210243 3.595556 3.332323 4.586366 1.068064 17 C 2.900578 3.576514 3.388672 4.679077 1.344525 18 H 3.332540 4.171434 4.210193 5.256378 2.244732 19 O 3.309330 3.183279 2.371981 4.099614 1.406618 20 O 2.372119 3.705495 3.309345 4.702222 2.261362 21 C 2.741903 3.535427 2.741900 4.411738 2.289883 22 H 3.747459 4.609952 3.747447 5.450183 2.959240 23 H 2.283598 3.122857 2.283686 3.806246 3.035379 16 17 18 19 20 16 H 0.000000 17 C 2.244733 0.000000 18 H 2.899212 1.068064 0.000000 19 O 2.068918 2.261362 3.322777 0.000000 20 O 3.322778 1.406618 2.068917 2.331816 0.000000 21 C 3.261307 2.289882 3.261306 1.457129 1.457129 22 H 3.862021 2.959239 3.862018 2.083632 2.083632 23 H 3.941822 3.035378 3.941823 2.084139 2.084138 21 22 23 21 C 0.000000 22 H 1.098296 0.000000 23 H 1.096846 1.863007 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595499 0.9134361 0.8772589 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0646125503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552618001122E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-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 -0.001643093 0.000008035 0.000644451 2 1 -0.000187780 -0.000006944 0.000082578 3 6 -0.001082976 0.000004887 0.000339028 4 1 -0.000082178 -0.000000549 0.000022989 5 6 -0.001083072 -0.000004848 0.000339104 6 1 -0.000082196 0.000000551 0.000023000 7 6 -0.001643263 -0.000008001 0.000644551 8 1 -0.000187812 0.000006950 0.000082590 9 6 -0.001195940 -0.000004217 0.000378886 10 1 -0.000051066 -0.000002272 0.000047911 11 1 -0.000101596 0.000009404 -0.000021404 12 6 -0.001195912 0.000004221 0.000378832 13 1 -0.000101595 -0.000009424 -0.000021402 14 1 -0.000051068 0.000002288 0.000047897 15 6 0.001600082 -0.000000169 -0.000628557 16 1 0.000136072 -0.000000277 -0.000055512 17 6 0.001600089 0.000000120 -0.000628569 18 1 0.000136066 0.000000272 -0.000055509 19 8 0.002081995 0.000004209 -0.000817858 20 8 0.002082157 -0.000004274 -0.000818003 21 6 0.000970150 0.000000029 -0.000033649 22 1 0.000085963 0.000000016 0.000085803 23 1 -0.000003027 -0.000000008 -0.000037158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082157 RMS 0.000648357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002980338 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95722 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528083 1.420319 0.335124 2 1 0 -1.515187 2.509277 0.348767 3 6 0 -2.110621 0.730706 -0.657618 4 1 0 -2.605807 1.222831 -1.491100 5 6 0 -2.110512 -0.731030 -0.657437 6 1 0 -2.605603 -1.223436 -1.490809 7 6 0 -1.527896 -1.420310 0.335491 8 1 0 -1.514835 -2.509262 0.349404 9 6 0 -0.843783 -0.771110 1.501090 10 1 0 -1.316037 -1.137179 2.436390 11 1 0 0.205938 -1.140878 1.528628 12 6 0 -0.843830 0.771512 1.500859 13 1 0 0.205872 1.141355 1.528186 14 1 0 -1.316016 1.137832 2.436095 15 6 0 0.983198 0.672135 -1.234567 16 1 0 0.495893 1.449358 -1.781598 17 6 0 0.983231 -0.672372 -1.234424 18 1 0 0.495967 -1.449734 -1.781294 19 8 0 1.827603 1.165968 -0.223920 20 8 0 1.827657 -1.165951 -0.223672 21 6 0 2.442442 0.000089 0.397335 22 1 0 3.513009 0.000088 0.152320 23 1 0 2.190953 0.000196 1.465009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089119 0.000000 3 C 1.341810 2.128536 0.000000 4 H 2.129691 2.495898 1.087239 0.000000 5 C 2.439817 3.444771 1.461736 2.181257 0.000000 6 H 3.388882 4.301882 2.181258 2.446267 1.087239 7 C 2.840629 3.929630 2.439816 3.388882 1.341810 8 H 3.929630 5.018539 3.444771 4.301882 2.128537 9 C 2.574899 3.541126 2.918964 4.004214 2.503087 10 H 3.316788 4.206480 3.700438 4.760077 3.219924 11 H 3.315270 4.204518 3.694447 4.755185 3.211354 12 C 1.499363 2.190402 2.503087 3.501438 2.918965 13 H 2.123162 2.494851 3.211309 4.126531 3.694375 14 H 2.130457 2.505488 3.219970 4.134446 3.700514 15 C 3.054545 3.481948 3.147700 3.640059 3.445721 16 H 2.928794 3.115497 2.928089 3.123499 3.579270 17 C 3.626229 4.344131 3.445758 4.066801 3.147634 18 H 4.100392 4.925004 3.579283 4.104609 2.928023 19 O 3.411430 3.647834 3.985869 4.611301 4.392640 20 O 4.273411 5.000959 4.392681 5.193096 3.985784 21 C 4.217345 4.686279 4.730444 5.526853 4.730377 22 H 5.240523 5.622933 5.728439 6.452584 5.728370 23 H 4.138191 4.612695 4.852085 5.765616 4.852017 6 7 8 9 10 6 H 0.000000 7 C 2.129691 0.000000 8 H 2.495899 1.089120 0.000000 9 C 3.501438 1.499364 2.190403 0.000000 10 H 4.134407 2.130452 2.505523 1.109872 0.000000 11 H 4.126570 2.123167 2.494815 1.113284 1.772133 12 C 4.004215 2.574901 3.541126 1.542623 2.177453 13 H 4.755098 3.315207 4.204446 2.181750 2.886653 14 H 4.760168 3.316854 4.206554 2.177452 2.275011 15 C 4.066736 3.626155 4.344010 3.592303 4.694255 16 H 4.104590 4.100339 4.924923 4.183450 5.269221 17 C 3.639935 3.054472 3.481811 3.291013 4.356324 18 H 3.123352 2.928765 3.115413 3.609641 4.601077 19 O 5.193031 4.273306 5.000791 3.723471 4.718497 20 O 4.611153 3.411318 3.647622 3.204262 4.118200 21 C 5.526740 4.217219 4.686062 3.551380 4.424623 22 H 6.452464 5.240400 5.622712 4.625534 5.461688 23 H 5.765508 4.138053 4.612463 3.131428 3.812635 11 12 13 14 15 11 H 0.000000 12 C 2.181747 0.000000 13 H 2.282234 1.113286 0.000000 14 H 2.886582 1.109872 1.772132 0.000000 15 C 3.395055 3.290967 2.908127 4.356261 0.000000 16 H 4.213193 3.609550 3.336711 4.600977 1.068075 17 C 2.908288 3.592315 3.394983 4.694260 1.344508 18 H 3.336929 4.183482 4.213141 5.269264 2.244690 19 O 3.320055 3.204218 2.387570 4.118107 1.406519 20 O 2.387710 3.723522 3.320068 4.718522 2.261322 21 C 2.753830 3.551400 2.753826 4.424591 2.290009 22 H 3.759354 4.625548 3.759342 5.461645 2.962270 23 H 2.290498 3.131473 2.290586 3.812618 3.032801 16 17 18 19 20 16 H 0.000000 17 C 2.244690 0.000000 18 H 2.899092 1.068075 0.000000 19 O 2.068845 2.261322 3.322735 0.000000 20 O 3.322735 1.406519 2.068844 2.331919 0.000000 21 C 3.261469 2.290008 3.261468 1.457141 1.457141 22 H 3.865671 2.962269 3.865668 2.083609 2.083609 23 H 3.938750 3.032801 3.938751 2.084114 2.084113 21 22 23 21 C 0.000000 22 H 1.098247 0.000000 23 H 1.096893 1.863057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579866 0.9048391 0.8696942 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5181664683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000475 0.000000 0.000224 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556361944616E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001412031 0.000005942 0.000517651 2 1 -0.000153653 -0.000004641 0.000063389 3 6 -0.001051898 0.000002380 0.000321104 4 1 -0.000084357 -0.000000414 0.000024304 5 6 -0.001051965 -0.000002351 0.000321155 6 1 -0.000084367 0.000000416 0.000024311 7 6 -0.001412166 -0.000005917 0.000517729 8 1 -0.000153677 0.000004646 0.000063398 9 6 -0.001063187 -0.000003177 0.000307486 10 1 -0.000051909 -0.000001706 0.000038020 11 1 -0.000090493 0.000007290 -0.000013951 12 6 -0.001063121 0.000003177 0.000307421 13 1 -0.000090489 -0.000007311 -0.000013958 14 1 -0.000051900 0.000001721 0.000038008 15 6 0.001393537 0.000000180 -0.000496818 16 1 0.000117433 -0.000000175 -0.000043041 17 6 0.001393554 -0.000000211 -0.000496837 18 1 0.000117429 0.000000173 -0.000043039 19 8 0.001890921 0.000003359 -0.000708310 20 8 0.001891063 -0.000003410 -0.000708437 21 6 0.000923859 0.000000023 -0.000054064 22 1 0.000079562 0.000000014 0.000069086 23 1 0.000007856 -0.000000007 -0.000034606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891063 RMS 0.000576371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002809110 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.21489 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539671 1.420350 0.339205 2 1 0 -1.529852 2.509307 0.354600 3 6 0 -2.119751 0.730711 -0.654881 4 1 0 -2.614761 1.222805 -1.488507 5 6 0 -2.119643 -0.731035 -0.654699 6 1 0 -2.614558 -1.223410 -1.488216 7 6 0 -1.539484 -1.420340 0.339572 8 1 0 -1.529502 -2.509291 0.355239 9 6 0 -0.852624 -0.771113 1.503497 10 1 0 -1.321627 -1.137414 2.440279 11 1 0 0.197487 -1.140225 1.527235 12 6 0 -0.852670 0.771516 1.503265 13 1 0 0.197422 1.140700 1.526791 14 1 0 -1.321604 1.138068 2.439982 15 6 0 0.994695 0.672129 -1.238448 16 1 0 0.507189 1.449306 -1.785386 17 6 0 0.994728 -0.672366 -1.238306 18 1 0 0.507263 -1.449682 -1.785082 19 8 0 1.839497 1.166017 -0.228292 20 8 0 1.839551 -1.166000 -0.228045 21 6 0 2.450399 0.000089 0.396768 22 1 0 3.522441 0.000089 0.158515 23 1 0 2.192079 0.000195 1.462853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089110 0.000000 3 C 1.341753 2.128482 0.000000 4 H 2.129641 2.495828 1.087255 0.000000 5 C 2.439810 3.444757 1.461746 2.181254 0.000000 6 H 3.388851 4.301829 2.181254 2.446215 1.087255 7 C 2.840690 3.929687 2.439809 3.388851 1.341753 8 H 3.929687 5.018598 3.444757 4.301829 2.128482 9 C 2.574902 3.541152 2.918850 4.004114 2.502950 10 H 3.317260 4.206184 3.702284 4.762162 3.221935 11 H 3.314465 4.204504 3.692103 4.752615 3.208951 12 C 1.499331 2.190417 2.502949 3.501332 2.918851 13 H 2.122747 2.496115 3.208905 4.123971 3.692029 14 H 2.130846 2.504492 3.221980 4.136721 3.702360 15 C 3.077634 3.505191 3.169189 3.659775 3.465362 16 H 2.950315 3.138898 2.948769 3.144204 3.596191 17 C 3.645706 4.362785 3.465399 4.084444 3.169123 18 H 4.115776 4.939805 3.596202 4.120337 2.948703 19 O 3.435914 3.673786 4.005885 4.629447 4.410829 20 O 4.293031 5.019983 4.410870 5.209228 4.005802 21 C 4.235695 4.705354 4.746162 5.541223 4.746094 22 H 5.260681 5.644492 5.747152 6.470932 5.747083 23 H 4.147937 4.623487 4.859046 5.771569 4.858978 6 7 8 9 10 6 H 0.000000 7 C 2.129642 0.000000 8 H 2.495829 1.089110 0.000000 9 C 3.501333 1.499332 2.190417 0.000000 10 H 4.136682 2.130840 2.504527 1.109820 0.000000 11 H 4.124010 2.122752 2.496079 1.113346 1.772390 12 C 4.004115 2.574903 3.541153 1.542629 2.177597 13 H 4.752527 3.314402 4.204431 2.181323 2.886482 14 H 4.762253 3.317326 4.206259 2.177595 2.275483 15 C 4.084380 3.645633 4.362665 3.607464 4.708804 16 H 4.120319 4.115724 4.939725 4.194772 5.281282 17 C 3.659651 3.077563 3.505056 3.307559 4.371929 18 H 3.144057 2.950286 3.138815 3.622776 4.614762 19 O 5.209162 4.292927 5.019816 3.741534 4.734952 20 O 4.629299 3.435805 3.673578 3.225210 4.136885 21 C 5.541110 4.235571 4.705139 3.567852 4.438247 22 H 6.470813 5.260559 5.644273 4.641651 5.474062 23 H 5.771462 4.147800 4.623256 3.141144 3.820425 11 12 13 14 15 11 H 0.000000 12 C 2.181320 0.000000 13 H 2.280925 1.113348 0.000000 14 H 2.886411 1.109819 1.772390 0.000000 15 C 3.401348 3.307511 2.915776 4.371864 0.000000 16 H 4.216046 3.622685 3.340915 4.614661 1.068086 17 C 2.915939 3.607476 3.401274 4.708808 1.344494 18 H 3.341133 4.194802 4.215992 5.281324 2.244656 19 O 3.331189 3.225164 2.403615 4.136789 1.406425 20 O 2.403757 3.741585 3.331201 4.734977 2.261286 21 C 2.766566 3.567871 2.766560 4.438213 2.290119 22 H 3.772138 4.641664 3.772125 5.474017 2.965239 23 H 2.298500 3.141188 2.298586 3.820407 3.030223 16 17 18 19 20 16 H 0.000000 17 C 2.244656 0.000000 18 H 2.898988 1.068086 0.000000 19 O 2.068777 2.261286 3.322698 0.000000 20 O 3.322698 1.406424 2.068776 2.332017 0.000000 21 C 3.261609 2.290118 3.261608 1.457151 1.457151 22 H 3.869202 2.965238 3.869200 2.083581 2.083581 23 H 3.935712 3.030222 3.935713 2.084088 2.084088 21 22 23 21 C 0.000000 22 H 1.098197 0.000000 23 H 1.096935 1.863105 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568314 0.8962750 0.8620464 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9743388550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559677020329E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001217494 0.000004718 0.000412582 2 1 -0.000126340 -0.000002898 0.000048263 3 6 -0.001011936 0.000000716 0.000299704 4 1 -0.000084964 -0.000000318 0.000024876 5 6 -0.001011978 -0.000000695 0.000299734 6 1 -0.000084970 0.000000319 0.000024880 7 6 -0.001217599 -0.000004701 0.000412640 8 1 -0.000126357 0.000002901 0.000048269 9 6 -0.000935188 -0.000002426 0.000239962 10 1 -0.000049656 -0.000001220 0.000029636 11 1 -0.000079823 0.000005591 -0.000010038 12 6 -0.000935092 0.000002421 0.000239886 13 1 -0.000079815 -0.000005613 -0.000010054 14 1 -0.000049636 0.000001236 0.000029626 15 6 0.001210713 0.000000457 -0.000383593 16 1 0.000100874 -0.000000103 -0.000032225 17 6 0.001210735 -0.000000473 -0.000383615 18 1 0.000100874 0.000000102 -0.000032227 19 8 0.001707336 0.000002446 -0.000604152 20 8 0.001707462 -0.000002485 -0.000604264 21 6 0.000880433 0.000000018 -0.000071893 22 1 0.000074357 0.000000011 0.000053221 23 1 0.000018066 -0.000000006 -0.000031218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707462 RMS 0.000511721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002627017 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.47257 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550986 1.420375 0.342849 2 1 0 -1.543537 2.509322 0.359587 3 6 0 -2.129619 0.730714 -0.652000 4 1 0 -2.624851 1.222782 -1.485529 5 6 0 -2.129511 -0.731038 -0.651818 6 1 0 -2.624648 -1.223387 -1.485238 7 6 0 -1.550800 -1.420365 0.343217 8 1 0 -1.543188 -2.509307 0.360227 9 6 0 -0.861359 -0.771117 1.505568 10 1 0 -1.327484 -1.137602 2.443670 11 1 0 0.189078 -1.139633 1.525954 12 6 0 -0.861404 0.771519 1.505335 13 1 0 0.189014 1.140105 1.525508 14 1 0 -1.327458 1.138258 2.443372 15 6 0 1.005961 0.672124 -1.241782 16 1 0 0.518114 1.449261 -1.788494 17 6 0 1.005994 -0.672361 -1.241640 18 1 0 0.518188 -1.449638 -1.788191 19 8 0 1.851597 1.166060 -0.232471 20 8 0 1.851652 -1.166044 -0.232225 21 6 0 2.458966 0.000089 0.395965 22 1 0 3.532282 0.000090 0.163747 23 1 0 2.194552 0.000195 1.460591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089101 0.000000 3 C 1.341704 2.128437 0.000000 4 H 2.129600 2.495773 1.087271 0.000000 5 C 2.439801 3.444741 1.461752 2.181250 0.000000 6 H 3.388824 4.301779 2.181250 2.446170 1.087271 7 C 2.840740 3.929727 2.439801 3.388823 1.341704 8 H 3.929728 5.018629 3.444741 4.301779 2.128438 9 C 2.574905 3.541174 2.918746 4.004023 2.502824 10 H 3.317627 4.205964 3.703673 4.763736 3.223443 11 H 3.313789 4.204430 3.690262 4.750604 3.207100 12 C 1.499304 2.190434 2.502824 3.501236 2.918747 13 H 2.122459 2.497170 3.207054 4.122016 3.690187 14 H 2.131139 2.503730 3.223489 4.138435 3.703750 15 C 3.099824 3.526984 3.191102 3.680412 3.485412 16 H 2.970628 3.160441 2.969583 3.165645 3.613261 17 C 3.664463 4.380313 3.485450 4.102936 3.191037 18 H 4.130349 4.953486 3.613273 4.136680 2.969517 19 O 3.460237 3.698894 4.026861 4.648866 4.429904 20 O 4.312565 5.038438 4.429946 5.226504 4.026779 21 C 4.254380 4.724151 4.763104 5.556995 4.763036 22 H 5.280994 5.665556 5.766834 6.490406 5.766766 23 H 4.158763 4.634785 4.867767 5.779359 4.867699 6 7 8 9 10 6 H 0.000000 7 C 2.129600 0.000000 8 H 2.495773 1.089101 0.000000 9 C 3.501237 1.499304 2.190434 0.000000 10 H 4.138395 2.131134 2.503765 1.109783 0.000000 11 H 4.122056 2.122464 2.497133 1.113390 1.772616 12 C 4.004024 2.574906 3.541175 1.542636 2.177716 13 H 4.750514 3.313725 4.204356 2.180929 2.886302 14 H 4.763827 3.317693 4.206039 2.177714 2.275860 15 C 4.102871 3.664390 4.380193 3.621845 4.722566 16 H 4.136661 4.130297 4.953406 4.205220 5.292383 17 C 3.680289 3.099754 3.526850 3.323238 4.386693 18 H 3.165499 2.970600 3.160358 3.634885 4.627366 19 O 5.226437 4.312460 5.038271 3.759463 4.751331 20 O 4.648720 3.460129 3.698688 3.245970 4.155494 21 C 5.556883 4.254256 4.723937 3.584765 4.452487 22 H 6.490287 5.280873 5.665339 4.658253 5.487232 23 H 5.779252 4.158627 4.634555 3.152069 3.829591 11 12 13 14 15 11 H 0.000000 12 C 2.180926 0.000000 13 H 2.279738 1.113392 0.000000 14 H 2.886230 1.109783 1.772616 0.000000 15 C 3.407363 3.323189 2.923063 4.386626 0.000000 16 H 4.218555 3.634793 3.344622 4.627262 1.068097 17 C 2.923229 3.621855 3.407285 4.722569 1.344484 18 H 3.344842 4.205250 4.218497 5.292423 2.244628 19 O 3.342491 3.245922 2.419782 4.155394 1.406337 20 O 2.419926 3.759513 3.342501 4.751354 2.261252 21 C 2.779970 3.584783 2.779961 4.452450 2.290212 22 H 3.785708 4.658266 3.785692 5.487184 2.968070 23 H 2.307684 3.152112 2.307768 3.829569 3.027715 16 17 18 19 20 16 H 0.000000 17 C 2.244629 0.000000 18 H 2.898899 1.068097 0.000000 19 O 2.068716 2.261251 3.322668 0.000000 20 O 3.322668 1.406336 2.068716 2.332104 0.000000 21 C 3.261728 2.290211 3.261728 1.457161 1.457161 22 H 3.872538 2.968069 3.872536 2.083549 2.083549 23 H 3.932785 3.027714 3.932785 2.084063 2.084063 21 22 23 21 C 0.000000 22 H 1.098149 0.000000 23 H 1.096970 1.863149 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561088 0.8877692 0.8543375 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4351015899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000475 0.000000 0.000195 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562612264186E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-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 -0.001054608 0.000003847 0.000326158 2 1 -0.000104765 -0.000001703 0.000036518 3 6 -0.000965050 -0.000000215 0.000276259 4 1 -0.000084220 -0.000000262 0.000024895 5 6 -0.000965067 0.000000230 0.000276271 6 1 -0.000084220 0.000000263 0.000024895 7 6 -0.001054683 -0.000003837 0.000326196 8 1 -0.000104775 0.000001704 0.000036522 9 6 -0.000813864 -0.000001932 0.000177084 10 1 -0.000045153 -0.000000816 0.000022540 11 1 -0.000069757 0.000004275 -0.000008875 12 6 -0.000813744 0.000001924 0.000176998 13 1 -0.000069747 -0.000004297 -0.000008899 14 1 -0.000045124 0.000000832 0.000022531 15 6 0.001048905 0.000000667 -0.000286315 16 1 0.000086190 -0.000000061 -0.000022860 17 6 0.001048928 -0.000000671 -0.000286337 18 1 0.000086191 0.000000061 -0.000022862 19 8 0.001533926 0.000001665 -0.000507499 20 8 0.001534040 -0.000001693 -0.000507601 21 6 0.000839198 0.000000014 -0.000086944 22 1 0.000070151 0.000000009 0.000038588 23 1 0.000027249 -0.000000005 -0.000027262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534040 RMS 0.000453911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002398205 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73024 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562085 1.420396 0.346074 2 1 0 -1.556426 2.509331 0.363824 3 6 0 -2.140197 0.730716 -0.649008 4 1 0 -2.636062 1.222763 -1.482194 5 6 0 -2.140089 -0.731040 -0.648826 6 1 0 -2.635859 -1.223367 -1.481903 7 6 0 -1.561900 -1.420386 0.346442 8 1 0 -1.556078 -2.509316 0.364463 9 6 0 -0.869896 -0.771120 1.507230 10 1 0 -1.333351 -1.137749 2.446569 11 1 0 0.180818 -1.139097 1.524533 12 6 0 -0.869939 0.771522 1.506996 13 1 0 0.180756 1.139567 1.524083 14 1 0 -1.333320 1.138408 2.446270 15 6 0 1.016961 0.672120 -1.244528 16 1 0 0.528612 1.449224 -1.790863 17 6 0 1.016994 -0.672357 -1.244387 18 1 0 0.528685 -1.449601 -1.790560 19 8 0 1.863850 1.166097 -0.236401 20 8 0 1.863907 -1.166081 -0.236155 21 6 0 2.468185 0.000089 0.394909 22 1 0 3.542557 0.000091 0.167852 23 1 0 2.198557 0.000194 1.458256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089095 0.000000 3 C 1.341662 2.128400 0.000000 4 H 2.129566 2.495727 1.087287 0.000000 5 C 2.439793 3.444724 1.461756 2.181247 0.000000 6 H 3.388801 4.301734 2.181247 2.446130 1.087287 7 C 2.840781 3.929759 2.439792 3.388800 1.341662 8 H 3.929759 5.018647 3.444724 4.301734 2.128400 9 C 2.574908 3.541195 2.918653 4.003944 2.502713 10 H 3.317906 4.205803 3.704694 4.764898 3.224547 11 H 3.313228 4.204318 3.688846 4.749063 3.205715 12 C 1.499280 2.190453 2.502712 3.501152 2.918654 13 H 2.122278 2.498050 3.205667 4.120569 3.688770 14 H 2.131355 2.503155 3.224594 4.139696 3.704771 15 C 3.121124 3.547458 3.213366 3.701928 3.505807 16 H 2.989707 3.180233 2.990423 3.187746 3.630394 17 C 3.682503 4.396814 3.505844 4.122239 3.213302 18 H 4.144081 4.966105 3.630407 4.153582 2.990358 19 O 3.484391 3.723283 4.048727 4.669521 4.449803 20 O 4.332006 5.056412 4.449846 5.244893 4.048646 21 C 4.273492 4.742863 4.781292 5.574207 4.781225 22 H 5.301547 5.686327 5.787466 6.510984 5.787398 23 H 4.170893 4.646875 4.878422 5.789167 4.878354 6 7 8 9 10 6 H 0.000000 7 C 2.129566 0.000000 8 H 2.495728 1.089095 0.000000 9 C 3.501152 1.499281 2.190453 0.000000 10 H 4.139656 2.131349 2.503191 1.109759 0.000000 11 H 4.120610 2.122283 2.498013 1.113421 1.772811 12 C 4.003945 2.574909 3.541196 1.542643 2.177812 13 H 4.748971 3.313162 4.204242 2.180568 2.886116 14 H 4.764990 3.317974 4.205880 2.177810 2.276157 15 C 4.122173 3.682430 4.396694 3.635291 4.735376 16 H 4.153562 4.144029 4.966025 4.214638 5.302373 17 C 3.701805 3.121054 3.547325 3.337888 4.400439 18 H 3.187599 2.989679 3.180151 3.645789 4.638716 19 O 5.244826 4.331901 5.056245 3.777092 4.767403 20 O 4.669375 3.484285 3.723080 3.266353 4.173759 21 C 5.574094 4.273369 4.742650 3.602055 4.467175 22 H 6.510865 5.301428 5.686112 4.675301 5.501064 23 H 5.789059 4.170757 4.646645 3.164289 3.840058 11 12 13 14 15 11 H 0.000000 12 C 2.180565 0.000000 13 H 2.278664 1.113422 0.000000 14 H 2.886043 1.109758 1.772811 0.000000 15 C 3.412820 3.337837 2.929668 4.400368 0.000000 16 H 4.220453 3.645696 3.347500 4.638609 1.068109 17 C 2.929838 3.635301 3.412739 4.735377 1.344477 18 H 3.347725 4.214666 4.220391 5.302413 2.244607 19 O 3.353716 3.266302 2.435737 4.173654 1.406256 20 O 2.435886 3.777141 3.353721 4.767424 2.261220 21 C 2.793894 3.602071 2.793881 4.467135 2.290291 22 H 3.799951 4.675312 3.799931 5.501012 2.970703 23 H 2.318113 3.164331 2.318194 3.840034 3.025342 16 17 18 19 20 16 H 0.000000 17 C 2.244607 0.000000 18 H 2.898825 1.068110 0.000000 19 O 2.068665 2.261220 3.322642 0.000000 20 O 3.322642 1.406255 2.068664 2.332178 0.000000 21 C 3.261830 2.290290 3.261829 1.457171 1.457171 22 H 3.875618 2.970702 3.875617 2.083518 2.083518 23 H 3.930035 3.025341 3.930035 2.084039 2.084039 21 22 23 21 C 0.000000 22 H 1.098104 0.000000 23 H 1.096998 1.863191 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558462 0.8793478 0.8465903 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9025588861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000467 0.000000 0.000174 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565212112558E-01 A.U. after 9 cycles NFock= 8 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918383 0.000003033 0.000255353 2 1 -0.000087839 -0.000000961 0.000027493 3 6 -0.000913504 -0.000000556 0.000252072 4 1 -0.000082387 -0.000000247 0.000024540 5 6 -0.000913505 0.000000566 0.000252072 6 1 -0.000082387 0.000000248 0.000024540 7 6 -0.000918421 -0.000003029 0.000255369 8 1 -0.000087844 0.000000961 0.000027493 9 6 -0.000700707 -0.000001653 0.000119448 10 1 -0.000039189 -0.000000488 0.000016529 11 1 -0.000060422 0.000003293 -0.000009687 12 6 -0.000700567 0.000001644 0.000119352 13 1 -0.000060411 -0.000003315 -0.000009714 14 1 -0.000039157 0.000000503 0.000016520 15 6 0.000905769 0.000000833 -0.000202784 16 1 0.000073185 -0.000000056 -0.000014746 17 6 0.000905783 -0.000000829 -0.000202797 18 1 0.000073186 0.000000056 -0.000014748 19 8 0.001372713 0.000001082 -0.000419801 20 8 0.001372807 -0.000001099 -0.000419887 21 6 0.000799467 0.000000010 -0.000099050 22 1 0.000066666 0.000000008 0.000025487 23 1 0.000035148 -0.000000005 -0.000023053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372807 RMS 0.000402495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002112823 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98791 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573020 1.420414 0.348896 2 1 0 -1.568697 2.509337 0.367400 3 6 0 -2.151454 0.730717 -0.645937 4 1 0 -2.648375 1.222745 -1.478526 5 6 0 -2.151345 -0.731041 -0.645756 6 1 0 -2.648170 -1.223350 -1.478236 7 6 0 -1.572835 -1.420404 0.349264 8 1 0 -1.568350 -2.509322 0.368039 9 6 0 -0.878140 -0.771124 1.508409 10 1 0 -1.338976 -1.137863 2.448975 11 1 0 0.172811 -1.138612 1.522723 12 6 0 -0.878182 0.771526 1.508174 13 1 0 0.172751 1.139079 1.522268 14 1 0 -1.338940 1.138525 2.448676 15 6 0 1.027653 0.672117 -1.246643 16 1 0 0.538616 1.449194 -1.792427 17 6 0 1.027686 -0.672354 -1.246501 18 1 0 0.538690 -1.449570 -1.792124 19 8 0 1.876208 1.166127 -0.240033 20 8 0 1.876265 -1.166111 -0.239788 21 6 0 2.478085 0.000089 0.393588 22 1 0 3.553287 0.000092 0.170693 23 1 0 2.204241 0.000194 1.455878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089089 0.000000 3 C 1.341626 2.128367 0.000000 4 H 2.129538 2.495689 1.087303 0.000000 5 C 2.439785 3.444708 1.461758 2.181244 0.000000 6 H 3.388783 4.301696 2.181244 2.446095 1.087303 7 C 2.840818 3.929786 2.439784 3.388782 1.341626 8 H 3.929786 5.018660 3.444708 4.301696 2.128368 9 C 2.574911 3.541214 2.918572 4.003877 2.502616 10 H 3.318116 4.205687 3.705428 4.765739 3.225339 11 H 3.312765 4.204184 3.687775 4.747904 3.204702 12 C 1.499261 2.190472 2.502615 3.501080 2.918572 13 H 2.122185 2.498794 3.204653 4.119529 3.687696 14 H 2.131509 2.502724 3.225386 4.140607 3.705507 15 C 3.141527 3.566728 3.235892 3.724264 3.526464 16 H 3.007507 3.198363 3.011166 3.210408 3.647488 17 C 3.699817 4.412374 3.526502 4.142302 3.235828 18 H 4.156933 4.977707 3.647501 4.170970 3.011101 19 O 3.508371 3.747073 4.071412 4.691366 4.470463 20 O 4.351348 5.073989 4.470507 5.264359 4.071332 21 C 4.293108 4.761666 4.800735 5.592879 4.800668 22 H 5.322414 5.706990 5.809024 6.532642 5.808957 23 H 4.184511 4.660005 4.891152 5.801141 4.891084 6 7 8 9 10 6 H 0.000000 7 C 2.129538 0.000000 8 H 2.495690 1.089089 0.000000 9 C 3.501081 1.499261 2.190472 0.000000 10 H 4.140566 2.131503 2.502760 1.109744 0.000000 11 H 4.119571 2.122190 2.498756 1.113441 1.772976 12 C 4.003877 2.574912 3.541215 1.542650 2.177890 13 H 4.747809 3.312697 4.204106 2.180238 2.885926 14 H 4.765834 3.318185 4.205766 2.177888 2.276388 15 C 4.142235 3.699743 4.412254 3.647644 4.747057 16 H 4.170949 4.156881 4.977627 4.222858 5.311093 17 C 3.724140 3.141458 3.566595 3.351337 4.412974 18 H 3.210261 3.007479 3.198280 3.655299 4.648624 19 O 5.264289 4.351242 5.073821 3.794262 4.782943 20 O 4.691220 3.508267 3.746871 3.286177 4.191422 21 C 5.592765 4.292985 4.761453 3.619647 4.482132 22 H 6.532523 5.322295 5.706775 4.692740 5.515410 23 H 5.801033 4.184375 4.659775 3.177855 3.851727 11 12 13 14 15 11 H 0.000000 12 C 2.180235 0.000000 13 H 2.277691 1.113442 0.000000 14 H 2.885851 1.109743 1.772976 0.000000 15 C 3.417438 3.351284 2.935265 4.412899 0.000000 16 H 4.221466 3.655204 3.349214 4.648514 1.068122 17 C 2.935441 3.647651 3.417351 4.747056 1.344471 18 H 3.349443 4.222885 4.221398 5.311131 2.244591 19 O 3.364624 3.286123 2.451163 4.191312 1.406184 20 O 2.451318 3.794310 3.364625 4.782962 2.261190 21 C 2.808181 3.619661 2.808163 4.482087 2.290356 22 H 3.814742 4.692748 3.814717 5.515353 2.973094 23 H 2.329819 3.177895 2.329896 3.851698 3.023154 16 17 18 19 20 16 H 0.000000 17 C 2.244591 0.000000 18 H 2.898763 1.068122 0.000000 19 O 2.068624 2.261190 3.322621 0.000000 20 O 3.322621 1.406184 2.068623 2.332238 0.000000 21 C 3.261918 2.290356 3.261917 1.457181 1.457181 22 H 3.878399 2.973093 3.878398 2.083490 2.083489 23 H 3.927518 3.023153 3.927517 2.084016 2.084015 21 22 23 21 C 0.000000 22 H 1.098062 0.000000 23 H 1.097020 1.863230 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560731 0.8710380 0.8388290 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3789864556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567517066223E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804020 0.000002130 0.000197346 2 1 -0.000074543 -0.000000555 0.000020586 3 6 -0.000859619 -0.000000445 0.000228296 4 1 -0.000079761 -0.000000275 0.000023992 5 6 -0.000859593 0.000000451 0.000228278 6 1 -0.000079753 0.000000276 0.000023986 7 6 -0.000804046 -0.000002130 0.000197356 8 1 -0.000074545 0.000000554 0.000020584 9 6 -0.000596748 -0.000001553 0.000067433 10 1 -0.000032455 -0.000000217 0.000011403 11 1 -0.000051914 0.000002587 -0.000011763 12 6 -0.000596598 0.000001541 0.000067332 13 1 -0.000051901 -0.000002612 -0.000011798 14 1 -0.000032413 0.000000236 0.000011394 15 6 0.000779297 0.000000949 -0.000131144 16 1 0.000061700 -0.000000087 -0.000007715 17 6 0.000779322 -0.000000938 -0.000131167 18 1 0.000061704 0.000000088 -0.000007719 19 8 0.001224975 0.000000673 -0.000341830 20 8 0.001225063 -0.000000684 -0.000341908 21 6 0.000760650 0.000000007 -0.000108147 22 1 0.000063585 0.000000006 0.000014133 23 1 0.000041610 -0.000000004 -0.000018927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225063 RMS 0.000357049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001814018 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24558 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583825 1.420431 0.351325 2 1 0 -1.580499 2.509343 0.370392 3 6 0 -2.163354 0.730717 -0.642818 4 1 0 -2.661764 1.222730 -1.474546 5 6 0 -2.163246 -0.731041 -0.642637 6 1 0 -2.661559 -1.223334 -1.474257 7 6 0 -1.583641 -1.420421 0.351693 8 1 0 -1.580151 -2.509328 0.371031 9 6 0 -0.886000 -0.771127 1.509038 10 1 0 -1.344124 -1.137950 2.450886 11 1 0 0.165158 -1.138172 1.520295 12 6 0 -0.886039 0.771529 1.508801 13 1 0 0.165102 1.138634 1.519834 14 1 0 -1.344081 1.138616 2.450586 15 6 0 1.037985 0.672115 -1.248078 16 1 0 0.548050 1.449168 -1.793117 17 6 0 1.038019 -0.672352 -1.247937 18 1 0 0.548124 -1.449544 -1.792814 19 8 0 1.888622 1.166150 -0.243328 20 8 0 1.888680 -1.166134 -0.243084 21 6 0 2.488683 0.000089 0.391997 22 1 0 3.564481 0.000093 0.172176 23 1 0 2.211703 0.000193 1.453490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089084 0.000000 3 C 1.341595 2.128338 0.000000 4 H 2.129517 2.495657 1.087318 0.000000 5 C 2.439778 3.444693 1.461758 2.181242 0.000000 6 H 3.388768 4.301662 2.181242 2.446064 1.087318 7 C 2.840851 3.929809 2.439777 3.388768 1.341595 8 H 3.929810 5.018671 3.444693 4.301662 2.128339 9 C 2.574915 3.541233 2.918502 4.003821 2.502532 10 H 3.318272 4.205601 3.705949 4.766341 3.225898 11 H 3.312383 4.204041 3.686974 4.747044 3.203981 12 C 1.499244 2.190490 2.502532 3.501021 2.918503 13 H 2.122161 2.499436 3.203930 4.118805 3.686891 14 H 2.131618 2.502397 3.225947 4.141259 3.706031 15 C 3.161005 3.584872 3.258581 3.747348 3.547293 16 H 3.023962 3.214881 3.031678 3.233523 3.664429 17 C 3.716375 4.427054 3.547332 4.163062 3.258516 18 H 4.168848 4.988315 3.664444 4.188762 3.031614 19 O 3.532161 3.770361 4.094839 4.714352 4.491816 20 O 4.370576 5.091236 4.491861 5.284858 4.094759 21 C 4.313276 4.780697 4.821422 5.613016 4.821355 22 H 5.343642 5.727690 5.831477 6.555354 5.831408 23 H 4.199748 4.674370 4.906048 5.815383 4.905979 6 7 8 9 10 6 H 0.000000 7 C 2.129517 0.000000 8 H 2.495658 1.089085 0.000000 9 C 3.501021 1.499244 2.190490 0.000000 10 H 4.141216 2.131612 2.502435 1.109736 0.000000 11 H 4.118849 2.122166 2.499396 1.113454 1.773113 12 C 4.003821 2.574916 3.541234 1.542657 2.177952 13 H 4.746944 3.312312 4.203960 2.179936 2.885734 14 H 4.766439 3.318344 4.205683 2.177951 2.276566 15 C 4.162993 3.716301 4.426933 3.658737 4.757427 16 H 4.188738 4.168795 4.988233 4.229709 5.318371 17 C 3.747223 3.160937 3.584739 3.363408 4.424102 18 H 3.233375 3.023935 3.214798 3.663221 4.656896 19 O 5.284786 4.370470 5.091067 3.810821 4.797741 20 O 4.714205 3.532058 3.770159 3.305270 4.208241 21 C 5.612901 4.313154 4.780484 3.637450 4.497173 22 H 6.555233 5.343523 5.727476 4.710494 5.530105 23 H 5.815273 4.199612 4.674139 3.192771 3.864464 11 12 13 14 15 11 H 0.000000 12 C 2.179933 0.000000 13 H 2.276806 1.113456 0.000000 14 H 2.885655 1.109735 1.773114 0.000000 15 C 3.420944 3.363352 2.939541 4.424023 0.000000 16 H 4.221331 3.663123 3.349436 4.656782 1.068136 17 C 2.939725 3.658743 3.420849 4.757423 1.344467 18 H 3.349673 4.229735 4.221257 5.318407 2.244580 19 O 3.374996 3.305212 2.465769 4.208123 1.406121 20 O 2.465931 3.810867 3.374990 4.797757 2.261163 21 C 2.822670 3.637461 2.822646 4.497122 2.290413 22 H 3.829944 4.710500 3.829913 5.530042 2.975216 23 H 2.342795 3.192809 2.342868 3.864429 3.021186 16 17 18 19 20 16 H 0.000000 17 C 2.244580 0.000000 18 H 2.898712 1.068136 0.000000 19 O 2.068593 2.261162 3.322604 0.000000 20 O 3.322604 1.406120 2.068593 2.332284 0.000000 21 C 3.261995 2.290412 3.261994 1.457192 1.457192 22 H 3.880856 2.975216 3.880855 2.083467 2.083467 23 H 3.925268 3.021185 3.925267 2.083993 2.083993 21 22 23 21 C 0.000000 22 H 1.098026 0.000000 23 H 1.097035 1.863269 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568200 0.8628694 0.8310802 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8668575990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569564162817E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000707409 0.000001061 0.000149764 2 1 -0.000064004 -0.000000373 0.000015287 3 6 -0.000805335 -0.000000009 0.000205799 4 1 -0.000076579 -0.000000343 0.000023386 5 6 -0.000805289 0.000000014 0.000205766 6 1 -0.000076565 0.000000343 0.000023376 7 6 -0.000707412 -0.000001065 0.000149754 8 1 -0.000064000 0.000000372 0.000015282 9 6 -0.000502601 -0.000001606 0.000021237 10 1 -0.000025493 0.000000011 0.000006982 11 1 -0.000044307 0.000002105 -0.000014520 12 6 -0.000502431 0.000001597 0.000021122 13 1 -0.000044294 -0.000002134 -0.000014566 14 1 -0.000025440 0.000000008 0.000006972 15 6 0.000667860 0.000001037 -0.000069892 16 1 0.000051603 -0.000000161 -0.000001624 17 6 0.000667891 -0.000001019 -0.000069921 18 1 0.000051605 0.000000164 -0.000001627 19 8 0.001091326 0.000000347 -0.000273828 20 8 0.001091420 -0.000000355 -0.000273911 21 6 0.000722261 0.000000005 -0.000114271 22 1 0.000060595 0.000000003 0.000004627 23 1 0.000046596 -0.000000002 -0.000015194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091420 RMS 0.000317163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614601 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.50323 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594521 1.420445 0.353366 2 1 0 -1.591942 2.509348 0.372860 3 6 0 -2.175859 0.730717 -0.639674 4 1 0 -2.676200 1.222716 -1.470271 5 6 0 -2.175749 -0.731041 -0.639493 6 1 0 -2.675991 -1.223321 -1.469983 7 6 0 -1.594336 -1.420435 0.353734 8 1 0 -1.591593 -2.509333 0.373498 9 6 0 -0.893388 -0.771131 1.509054 10 1 0 -1.348589 -1.138017 2.452289 11 1 0 0.157953 -1.137770 1.517052 12 6 0 -0.893424 0.771532 1.508815 13 1 0 0.157901 1.138227 1.516582 14 1 0 -1.348535 1.138687 2.451989 15 6 0 1.047900 0.672114 -1.248787 16 1 0 0.556833 1.449147 -1.792864 17 6 0 1.047935 -0.672350 -1.248646 18 1 0 0.556908 -1.449522 -1.792562 19 8 0 1.901048 1.166167 -0.246253 20 8 0 1.901108 -1.166151 -0.246010 21 6 0 2.499970 0.000089 0.390144 22 1 0 3.576129 0.000094 0.172253 23 1 0 2.220984 0.000193 1.451121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089081 0.000000 3 C 1.341569 2.128312 0.000000 4 H 2.129501 2.495629 1.087334 0.000000 5 C 2.439772 3.444679 1.461758 2.181240 0.000000 6 H 3.388758 4.301633 2.181240 2.446037 1.087334 7 C 2.840881 3.929831 2.439772 3.388757 1.341569 8 H 3.929831 5.018682 3.444679 4.301633 2.128312 9 C 2.574919 3.541251 2.918443 4.003776 2.502461 10 H 3.318387 4.205535 3.706316 4.766770 3.226290 11 H 3.312068 4.203901 3.686379 4.746411 3.203480 12 C 1.499229 2.190508 2.502461 3.500972 2.918443 13 H 2.122192 2.500005 3.203426 4.118319 3.686291 14 H 2.131693 2.502146 3.226342 4.141723 3.706403 15 C 3.179510 3.601935 3.281322 3.771093 3.568192 16 H 3.038989 3.229802 3.051818 3.256968 3.681099 17 C 3.732132 4.440882 3.568234 4.184444 3.281257 18 H 4.179757 4.997926 3.681115 4.206865 3.051753 19 O 3.555729 3.793207 4.118928 4.738420 4.513792 20 O 4.389664 5.108199 4.513839 5.306340 4.118849 21 C 4.334007 4.800044 4.843317 5.634598 4.843248 22 H 5.365242 5.748526 5.854776 6.579081 5.854707 23 H 4.216665 4.690087 4.923141 5.831939 4.923072 6 7 8 9 10 6 H 0.000000 7 C 2.129502 0.000000 8 H 2.495630 1.089081 0.000000 9 C 3.500973 1.499229 2.190508 0.000000 10 H 4.141678 2.131686 2.502186 1.109733 0.000000 11 H 4.118366 2.122198 2.499962 1.113466 1.773228 12 C 4.003776 2.574920 3.541252 1.542663 2.178003 13 H 4.746306 3.311994 4.203816 2.179659 2.885541 14 H 4.766873 3.318463 4.205622 2.178001 2.276704 15 C 4.184372 3.732057 4.440759 3.668411 4.766308 16 H 4.206838 4.179703 4.997842 4.235024 5.324038 17 C 3.770966 3.179441 3.601800 3.373929 4.433632 18 H 3.256818 3.038961 3.229717 3.669365 4.663337 19 O 5.306266 4.389557 5.108027 3.826630 4.811604 20 O 4.738271 3.555627 3.793005 3.323476 4.223996 21 C 5.634481 4.333885 4.799830 3.655354 4.512110 22 H 6.578958 5.365123 5.748311 4.728467 5.544971 23 H 5.831827 4.216528 4.689855 3.208989 3.878106 11 12 13 14 15 11 H 0.000000 12 C 2.179655 0.000000 13 H 2.275998 1.113468 0.000000 14 H 2.885458 1.109732 1.773228 0.000000 15 C 3.423091 3.373869 2.942214 4.433546 0.000000 16 H 4.219809 3.669263 3.347872 4.663217 1.068152 17 C 2.942408 3.668414 3.422986 4.766300 1.344464 18 H 3.348119 4.235048 4.219725 5.324072 2.244572 19 O 3.384635 3.323414 2.479300 4.223868 1.406067 20 O 2.479472 3.826674 3.384621 4.811617 2.261137 21 C 2.837198 3.655362 2.837165 4.512051 2.290462 22 H 3.845406 4.728469 3.845367 5.544899 2.977063 23 H 2.356991 3.209024 2.357058 3.878063 3.019455 16 17 18 19 20 16 H 0.000000 17 C 2.244572 0.000000 18 H 2.898668 1.068152 0.000000 19 O 2.068574 2.261137 3.322591 0.000000 20 O 3.322591 1.406066 2.068573 2.332318 0.000000 21 C 3.262065 2.290461 3.262065 1.457204 1.457204 22 H 3.882987 2.977063 3.882986 2.083451 2.083451 23 H 3.923303 3.019454 3.923303 2.083971 2.083971 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.097045 1.863309 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581161 0.8548735 0.8233739 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3688153392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000418 0.000000 0.000090 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571387219483E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.87D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-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 -0.000625021 -0.000000198 0.000110551 2 1 -0.000055504 -0.000000336 0.000011184 3 6 -0.000752259 0.000000687 0.000185274 4 1 -0.000073068 -0.000000456 0.000022851 5 6 -0.000752193 -0.000000681 0.000185229 6 1 -0.000073053 0.000000456 0.000022838 7 6 -0.000624996 0.000000193 0.000110522 8 1 -0.000055495 0.000000334 0.000011176 9 6 -0.000418479 -0.000001803 -0.000019136 10 1 -0.000018708 0.000000217 0.000003095 11 1 -0.000037660 0.000001807 -0.000017493 12 6 -0.000418287 0.000001796 -0.000019265 13 1 -0.000037649 -0.000001838 -0.000017543 14 1 -0.000018650 -0.000000197 0.000003082 15 6 0.000570109 0.000001086 -0.000017837 16 1 0.000042787 -0.000000282 0.000003643 17 6 0.000570135 -0.000001066 -0.000017861 18 1 0.000042791 0.000000285 0.000003640 19 8 0.000971768 0.000000012 -0.000215573 20 8 0.000971853 -0.000000015 -0.000215652 21 6 0.000683981 0.000000001 -0.000117588 22 1 0.000057431 0.000000004 -0.000003041 23 1 0.000050165 -0.000000003 -0.000012096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971853 RMS 0.000282407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688055 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76088 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605106 1.420458 0.355022 2 1 0 -1.603095 2.509353 0.374845 3 6 0 -2.188923 0.730717 -0.636524 4 1 0 -2.691644 1.222704 -1.465710 5 6 0 -2.188811 -0.731040 -0.636344 6 1 0 -2.691431 -1.223308 -1.465425 7 6 0 -1.604920 -1.420449 0.355389 8 1 0 -1.602743 -2.509338 0.375481 9 6 0 -0.900223 -0.771134 1.508404 10 1 0 -1.352196 -1.138068 2.453172 11 1 0 0.151280 -1.137402 1.512838 12 6 0 -0.900256 0.771535 1.508162 13 1 0 0.151233 1.137853 1.512357 14 1 0 -1.352130 1.138743 2.452870 15 6 0 1.057338 0.672112 -1.248729 16 1 0 0.564884 1.449128 -1.791610 17 6 0 1.057373 -0.672348 -1.248589 18 1 0 0.564960 -1.449502 -1.791309 19 8 0 1.913442 1.166179 -0.248789 20 8 0 1.913502 -1.166162 -0.248547 21 6 0 2.511911 0.000089 0.388042 22 1 0 3.588202 0.000095 0.170929 23 1 0 2.232058 0.000192 1.448798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089077 0.000000 3 C 1.341547 2.128288 0.000000 4 H 2.129492 2.495606 1.087350 0.000000 5 C 2.439768 3.444665 1.461757 2.181239 0.000000 6 H 3.388750 4.301608 2.181240 2.446012 1.087350 7 C 2.840907 3.929850 2.439767 3.388750 1.341547 8 H 3.929851 5.018692 3.444665 4.301608 2.128288 9 C 2.574923 3.541268 2.918393 4.003739 2.502401 10 H 3.318472 4.205482 3.706574 4.767075 3.226563 11 H 3.311809 4.203770 3.685943 4.745952 3.203146 12 C 1.499216 2.190526 2.502401 3.500934 2.918393 13 H 2.122267 2.500522 3.203089 4.118013 3.685849 14 H 2.131743 2.501948 3.226618 4.142055 3.706666 15 C 3.196975 3.617921 3.304003 3.795405 3.589058 16 H 3.052492 3.243106 3.071448 3.280618 3.697379 17 C 3.747026 4.453858 3.589102 4.206363 3.303937 18 H 4.189582 5.006518 3.697398 4.225183 3.071382 19 O 3.579026 3.815634 4.143592 4.763497 4.536311 20 O 4.408572 5.124889 4.536360 5.328746 4.143512 21 C 4.355270 4.819736 4.866353 5.657576 4.866283 22 H 5.387186 5.769534 5.878856 6.603773 5.878786 23 H 4.235248 4.707192 4.942398 5.850788 4.942327 6 7 8 9 10 6 H 0.000000 7 C 2.129492 0.000000 8 H 2.495606 1.089077 0.000000 9 C 3.500935 1.499217 2.190526 0.000000 10 H 4.142007 2.131737 2.501990 1.109733 0.000000 11 H 4.118062 2.122273 2.500478 1.113477 1.773321 12 C 4.003740 2.574923 3.541269 1.542669 2.178044 13 H 4.745841 3.311730 4.203680 2.179405 2.885350 14 H 4.767185 3.318552 4.205574 2.178042 2.276811 15 C 4.206286 3.746949 4.453731 3.676518 4.773540 16 H 4.225151 4.189526 5.006431 4.238654 5.327941 17 C 3.795274 3.196906 3.617783 3.382743 4.441391 18 H 3.280464 3.052464 3.243018 3.673561 4.667772 19 O 5.328668 4.408463 5.124714 3.841564 4.824369 20 O 4.763346 3.578924 3.815431 3.340654 4.238497 21 C 5.657457 4.355146 4.819520 3.673235 4.526753 22 H 6.603647 5.387067 5.769316 4.746534 5.559818 23 H 5.850674 4.235111 4.706958 3.226403 3.892464 11 12 13 14 15 11 H 0.000000 12 C 2.179401 0.000000 13 H 2.275255 1.113479 0.000000 14 H 2.885262 1.109732 1.773321 0.000000 15 C 3.423673 3.382678 2.943049 4.441297 0.000000 16 H 4.216703 3.673454 3.344278 4.667644 1.068168 17 C 2.943256 3.676518 3.423556 4.773527 1.344461 18 H 3.344537 4.238676 4.216608 5.327974 2.244566 19 O 3.393380 3.340586 2.491549 4.238358 1.406021 20 O 2.491733 3.841606 3.393355 4.824376 2.261114 21 C 2.851602 3.673239 2.851559 4.526684 2.290506 22 H 3.860965 4.746532 3.860916 5.559735 2.978642 23 H 2.372310 3.226435 2.372370 3.892411 3.017962 16 17 18 19 20 16 H 0.000000 17 C 2.244566 0.000000 18 H 2.898630 1.068168 0.000000 19 O 2.068566 2.261113 3.322583 0.000000 20 O 3.322583 1.406020 2.068565 2.332341 0.000000 21 C 3.262133 2.290506 3.262132 1.457218 1.457218 22 H 3.884804 2.978641 3.884803 2.083443 2.083443 23 H 3.921623 3.017961 3.921622 2.083949 2.083948 21 22 23 21 C 0.000000 22 H 1.097970 0.000000 23 H 1.097051 1.863351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599865 0.8470837 0.8157421 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8875742940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000395 0.000000 0.000058 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573016888079E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-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 -0.000554173 -0.000001665 0.000078147 2 1 -0.000048513 -0.000000389 0.000007973 3 6 -0.000701438 0.000001583 0.000167134 4 1 -0.000069374 -0.000000612 0.000022466 5 6 -0.000701356 -0.000001577 0.000167077 6 1 -0.000069356 0.000000611 0.000022449 7 6 -0.000554120 0.000001659 0.000078100 8 1 -0.000048500 0.000000388 0.000007962 9 6 -0.000344275 -0.000002130 -0.000053827 10 1 -0.000012369 0.000000420 -0.000000385 11 1 -0.000031997 0.000001643 -0.000020358 12 6 -0.000344071 0.000002127 -0.000053966 13 1 -0.000031988 -0.000001676 -0.000020413 14 1 -0.000012304 -0.000000400 -0.000000401 15 6 0.000484931 0.000001109 0.000025963 16 1 0.000035186 -0.000000452 0.000008163 17 6 0.000484958 -0.000001088 0.000025939 18 1 0.000035190 0.000000455 0.000008159 19 8 0.000865692 -0.000000430 -0.000166455 20 8 0.000865772 0.000000427 -0.000166530 21 6 0.000645738 -0.000000001 -0.000118440 22 1 0.000053925 0.000000003 -0.000008967 23 1 0.000052442 -0.000000003 -0.000009791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865772 RMS 0.000252325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002206713 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01852 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615563 1.420470 0.356292 2 1 0 -1.613988 2.509358 0.376377 3 6 0 -2.202493 0.730717 -0.633381 4 1 0 -2.708044 1.222693 -1.460872 5 6 0 -2.202380 -0.731040 -0.633203 6 1 0 -2.707826 -1.223297 -1.460590 7 6 0 -1.615376 -1.420460 0.356659 8 1 0 -1.613632 -2.509343 0.377010 9 6 0 -0.906436 -0.771137 1.507050 10 1 0 -1.354814 -1.138106 2.453519 11 1 0 0.145209 -1.137063 1.507545 12 6 0 -0.906465 0.771537 1.506806 13 1 0 0.145168 1.137507 1.507050 14 1 0 -1.354734 1.138787 2.453217 15 6 0 1.066245 0.672111 -1.247880 16 1 0 0.572138 1.449110 -1.789316 17 6 0 1.066280 -0.672347 -1.247740 18 1 0 0.572214 -1.449484 -1.789016 19 8 0 1.925756 1.166186 -0.250926 20 8 0 1.925817 -1.166169 -0.250685 21 6 0 2.524448 0.000089 0.385719 22 1 0 3.600647 0.000095 0.168254 23 1 0 2.244835 0.000191 1.446541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089074 0.000000 3 C 1.341528 2.128265 0.000000 4 H 2.129487 2.495586 1.087365 0.000000 5 C 2.439764 3.444653 1.461757 2.181239 0.000000 6 H 3.388746 4.301586 2.181239 2.445989 1.087365 7 C 2.840930 3.929868 2.439764 3.388746 1.341528 8 H 3.929868 5.018701 3.444653 4.301586 2.128266 9 C 2.574926 3.541284 2.918351 4.003712 2.502351 10 H 3.318533 4.205435 3.706752 4.767291 3.226751 11 H 3.311597 4.203653 3.685630 4.745630 3.202941 12 C 1.499205 2.190543 2.502350 3.500906 2.918351 13 H 2.122378 2.501005 3.202879 4.117844 3.685530 14 H 2.131776 2.501787 3.226810 4.142291 3.706851 15 C 3.213333 3.632814 3.326513 3.820179 3.609788 16 H 3.064391 3.254765 3.090445 3.304351 3.713166 17 C 3.760995 4.465964 3.609834 4.228726 3.326446 18 H 4.198256 5.014064 3.713188 4.243620 3.090378 19 O 3.601987 3.837630 4.168734 4.789495 4.559288 20 O 4.427245 5.141296 4.559340 5.351999 4.168653 21 C 4.376990 4.839748 4.890435 5.681869 4.890363 22 H 5.409406 5.790693 5.903631 6.629357 5.903559 23 H 4.255409 4.725641 4.963715 5.871846 4.963643 6 7 8 9 10 6 H 0.000000 7 C 2.129487 0.000000 8 H 2.495586 1.089075 0.000000 9 C 3.500906 1.499206 2.190543 0.000000 10 H 4.142240 2.131769 2.501833 1.109735 0.000000 11 H 4.117897 2.122384 2.500957 1.113490 1.773397 12 C 4.003712 2.574927 3.541285 1.542674 2.178077 13 H 4.745509 3.311512 4.203556 2.179172 2.885163 14 H 4.767409 3.318620 4.205534 2.178075 2.276894 15 C 4.228644 3.760916 4.465833 3.682944 4.778993 16 H 4.243582 4.198197 5.013972 4.240485 5.329961 17 C 3.820044 3.213262 3.632671 3.389726 4.447241 18 H 3.304193 3.064362 3.254673 3.675679 4.670064 19 O 5.351915 4.427133 5.141117 3.855517 4.835899 20 O 4.789341 3.601886 3.837423 3.356686 4.251594 21 C 5.681745 4.376865 4.839528 3.690954 4.540921 22 H 6.629227 5.409286 5.790472 4.764554 5.574454 23 H 5.871728 4.255270 4.725402 3.244860 3.907327 11 12 13 14 15 11 H 0.000000 12 C 2.179168 0.000000 13 H 2.274569 1.113493 0.000000 14 H 2.885068 1.109734 1.773397 0.000000 15 C 3.422541 3.389656 2.941873 4.447139 0.000000 16 H 4.211871 3.675567 3.338477 4.669927 1.068187 17 C 2.942096 3.682941 3.422410 4.778975 1.344458 18 H 3.338750 4.240504 4.211762 5.329992 2.244562 19 O 3.401105 3.356612 2.502358 4.251441 1.405983 20 O 2.502556 3.855555 3.401069 4.835900 2.261092 21 C 2.865726 3.690953 2.865672 4.540841 2.290549 22 H 3.876452 4.764547 3.876392 5.574359 2.979972 23 H 2.388618 3.244888 2.388671 3.907262 3.016696 16 17 18 19 20 16 H 0.000000 17 C 2.244563 0.000000 18 H 2.898595 1.068187 0.000000 19 O 2.068568 2.261092 3.322578 0.000000 20 O 3.322578 1.405982 2.068567 2.332355 0.000000 21 C 3.262201 2.290548 3.262200 1.457233 1.457233 22 H 3.886334 2.979972 3.886333 2.083444 2.083443 23 H 3.920211 3.016695 3.920210 2.083926 2.083926 21 22 23 21 C 0.000000 22 H 1.097950 0.000000 23 H 1.097054 1.863396 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624481 0.8395323 0.8082185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4257325658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574480581037E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492838 -0.000003339 0.000051363 2 1 -0.000042655 -0.000000502 0.000005433 3 6 -0.000653454 0.000002650 0.000151563 4 1 -0.000065594 -0.000000810 0.000022276 5 6 -0.000653349 -0.000002643 0.000151495 6 1 -0.000065575 0.000000809 0.000022256 7 6 -0.000492763 0.000003334 0.000051296 8 1 -0.000042637 0.000000500 0.000005418 9 6 -0.000279654 -0.000002576 -0.000083062 10 1 -0.000006637 0.000000632 -0.000003550 11 1 -0.000027310 0.000001580 -0.000022898 12 6 -0.000279442 0.000002579 -0.000083210 13 1 -0.000027306 -0.000001616 -0.000022959 14 1 -0.000006565 -0.000000612 -0.000003571 15 6 0.000411373 0.000001111 0.000062220 16 1 0.000028734 -0.000000670 0.000011990 17 6 0.000411399 -0.000001092 0.000062198 18 1 0.000028739 0.000000673 0.000011985 19 8 0.000772120 -0.000001030 -0.000125642 20 8 0.000772200 0.000001025 -0.000125715 21 6 0.000607598 -0.000000002 -0.000117237 22 1 0.000050013 0.000000002 -0.000013327 23 1 0.000053602 -0.000000003 -0.000008322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772200 RMS 0.000226429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003038771 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.27615 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625865 1.420480 0.357181 2 1 0 -1.624624 2.509362 0.377477 3 6 0 -2.216510 0.730717 -0.630253 4 1 0 -2.725336 1.222682 -1.455760 5 6 0 -2.216394 -0.731040 -0.630076 6 1 0 -2.725112 -1.223286 -1.455483 7 6 0 -1.625675 -1.420470 0.357546 8 1 0 -1.624263 -2.509347 0.378106 9 6 0 -0.911977 -0.771139 1.504975 10 1 0 -1.356358 -1.138134 2.453322 11 1 0 0.139789 -1.136750 1.501116 12 6 0 -0.912001 0.771540 1.504727 13 1 0 0.139754 1.137186 1.500605 14 1 0 -1.356260 1.138823 2.453019 15 6 0 1.074580 0.672110 -1.246235 16 1 0 0.578551 1.449094 -1.785972 17 6 0 1.074616 -0.672345 -1.246096 18 1 0 0.578629 -1.449467 -1.785673 19 8 0 1.937945 1.166189 -0.252662 20 8 0 1.938008 -1.166173 -0.252422 21 6 0 2.537496 0.000089 0.383205 22 1 0 3.613392 0.000096 0.164323 23 1 0 2.259171 0.000191 1.444368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 C 1.341514 2.128245 0.000000 4 H 2.129487 2.495569 1.087381 0.000000 5 C 2.439762 3.444642 1.461757 2.181240 0.000000 6 H 3.388745 4.301566 2.181240 2.445969 1.087380 7 C 2.840950 3.929883 2.439761 3.388744 1.341514 8 H 3.929883 5.018709 3.444642 4.301566 2.128245 9 C 2.574929 3.541300 2.918317 4.003691 2.502309 10 H 3.318576 4.205393 3.706872 4.767439 3.226876 11 H 3.311427 4.203553 3.685419 4.745417 3.202839 12 C 1.499196 2.190560 2.502309 3.500885 2.918317 13 H 2.122518 2.501462 3.202772 4.117784 3.685309 14 H 2.131796 2.501654 3.226940 4.142457 3.706979 15 C 3.228530 3.646593 3.348753 3.845309 3.630289 16 H 3.074634 3.264761 3.108717 3.328059 3.728378 17 C 3.773991 4.477181 3.630338 4.251438 3.348683 18 H 4.205735 5.020545 3.728404 4.262090 3.108649 19 O 3.624543 3.859156 4.194246 4.816308 4.582625 20 O 4.445624 5.157390 4.582681 5.376005 4.194165 21 C 4.399064 4.860014 4.915434 5.707358 4.915360 22 H 5.431804 5.811942 5.928989 6.655739 5.928915 23 H 4.276996 4.745320 4.986927 5.894959 4.986853 6 7 8 9 10 6 H 0.000000 7 C 2.129487 0.000000 8 H 2.495570 1.089072 0.000000 9 C 3.500886 1.499196 2.190560 0.000000 10 H 4.142401 2.131788 2.501703 1.109739 0.000000 11 H 4.117842 2.122525 2.501410 1.113507 1.773458 12 C 4.003691 2.574930 3.541301 1.542679 2.178105 13 H 4.745286 3.311334 4.203447 2.178960 2.884979 14 H 4.767567 3.318670 4.205500 2.178102 2.276957 15 C 4.251349 3.773908 4.477042 3.687619 4.782590 16 H 4.262045 4.205672 5.020446 4.240453 5.330031 17 C 3.845168 3.228457 3.646445 3.394805 4.451099 18 H 3.327895 3.074603 3.264662 3.675649 4.670137 19 O 5.375915 4.445508 5.157205 3.868408 4.846100 20 O 4.816150 3.624440 3.858945 3.371485 4.263177 21 C 5.707229 4.398937 4.859788 3.708373 4.554453 22 H 6.655604 5.431682 5.811716 4.782376 5.588693 23 H 5.894837 4.276855 4.745077 3.264170 3.922476 11 12 13 14 15 11 H 0.000000 12 C 2.178956 0.000000 13 H 2.273937 1.113510 0.000000 14 H 2.884877 1.109738 1.773458 0.000000 15 C 3.419612 3.394730 2.938592 4.450987 0.000000 16 H 4.205241 3.675531 3.330378 4.669990 1.068207 17 C 2.938834 3.687612 3.419464 4.782565 1.344454 18 H 3.330669 4.240470 4.205117 5.330060 2.244560 19 O 3.407731 3.371403 2.511628 4.263008 1.405951 20 O 2.511843 3.868444 3.407680 4.846092 2.261073 21 C 2.879433 3.708367 2.879365 4.554358 2.290591 22 H 3.891703 4.782363 3.891630 5.588583 2.981080 23 H 2.405751 3.264193 2.405795 3.922397 3.015638 16 17 18 19 20 16 H 0.000000 17 C 2.244560 0.000000 18 H 2.898561 1.068207 0.000000 19 O 2.068581 2.261073 3.322577 0.000000 20 O 3.322577 1.405951 2.068580 2.332362 0.000000 21 C 3.262271 2.290591 3.262270 1.457250 1.457249 22 H 3.887609 2.981080 3.887609 2.083452 2.083452 23 H 3.919043 3.015637 3.919042 2.083902 2.083902 21 22 23 21 C 0.000000 22 H 1.097934 0.000000 23 H 1.097056 1.863446 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655069 0.8322478 0.8008353 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9855208304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575802348528E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-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 -0.000439514 -0.000005203 0.000029311 2 1 -0.000037672 -0.000000654 0.000003413 3 6 -0.000608483 0.000003867 0.000138548 4 1 -0.000061785 -0.000001047 0.000022291 5 6 -0.000608360 -0.000003857 0.000138465 6 1 -0.000061763 0.000001045 0.000022265 7 6 -0.000439417 0.000005198 0.000029224 8 1 -0.000037650 0.000000652 0.000003396 9 6 -0.000224126 -0.000003120 -0.000107115 10 1 -0.000001597 0.000000857 -0.000006447 11 1 -0.000023552 0.000001587 -0.000024988 12 6 -0.000223904 0.000003133 -0.000107272 13 1 -0.000023555 -0.000001626 -0.000025053 14 1 -0.000001519 -0.000000838 -0.000006475 15 6 0.000348542 0.000001094 0.000091497 16 1 0.000023368 -0.000000928 0.000015155 17 6 0.000348569 -0.000001079 0.000091478 18 1 0.000023372 0.000000929 0.000015151 19 8 0.000689835 -0.000001794 -0.000092193 20 8 0.000689912 0.000001787 -0.000092266 21 6 0.000569737 -0.000000005 -0.000114418 22 1 0.000045732 0.000000002 -0.000016337 23 1 0.000053829 -0.000000003 -0.000007629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689912 RMS 0.000204204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004185882 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53379 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635979 1.420488 0.357697 2 1 0 -1.634993 2.509365 0.378166 3 6 0 -2.230908 0.730717 -0.627138 4 1 0 -2.743438 1.222673 -1.450378 5 6 0 -2.230790 -0.731040 -0.626964 6 1 0 -2.743205 -1.223276 -1.450106 7 6 0 -1.635787 -1.420479 0.358061 8 1 0 -1.634625 -2.509351 0.378790 9 6 0 -0.916817 -0.771142 1.502180 10 1 0 -1.356788 -1.138154 2.452579 11 1 0 0.135043 -1.136464 1.493544 12 6 0 -0.916836 0.771542 1.501928 13 1 0 0.135016 1.136891 1.493013 14 1 0 -1.356669 1.138850 2.452276 15 6 0 1.082325 0.672108 -1.243814 16 1 0 0.584116 1.449077 -1.781605 17 6 0 1.082362 -0.672343 -1.243675 18 1 0 0.584195 -1.449449 -1.781307 19 8 0 1.949966 1.166189 -0.254009 20 8 0 1.950030 -1.166173 -0.253771 21 6 0 2.550957 0.000089 0.380536 22 1 0 3.626351 0.000096 0.159264 23 1 0 2.274877 0.000190 1.442288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.341502 2.128225 0.000000 4 H 2.129491 2.495556 1.087396 0.000000 5 C 2.439761 3.444632 1.461757 2.181241 0.000000 6 H 3.388745 4.301549 2.181241 2.445949 1.087396 7 C 2.840967 3.929896 2.439760 3.388745 1.341502 8 H 3.929896 5.018716 3.444631 4.301549 2.128225 9 C 2.574932 3.541315 2.918289 4.003678 2.502276 10 H 3.318603 4.205352 3.706943 4.767533 3.226950 11 H 3.311294 4.203471 3.685293 4.745298 3.202825 12 C 1.499187 2.190576 2.502275 3.500872 2.918289 13 H 2.122685 2.501900 3.202752 4.117816 3.685174 14 H 2.131805 2.501541 3.227020 4.142567 3.707060 15 C 3.242544 3.659256 3.370644 3.870692 3.650487 16 H 3.083222 3.273113 3.126211 3.351654 3.742967 17 C 3.785989 4.487500 3.650542 4.274407 3.370571 18 H 4.212013 5.025966 3.742999 4.280525 3.126141 19 O 3.646622 3.880167 4.220020 4.843813 4.606223 20 O 4.463650 5.173135 4.606283 5.400657 4.219937 21 C 4.421367 4.880436 4.941201 5.733897 4.941125 22 H 5.454265 5.833189 5.954807 6.682803 5.954730 23 H 4.299811 4.766068 5.011815 5.919921 5.011739 6 7 8 9 10 6 H 0.000000 7 C 2.129491 0.000000 8 H 2.495556 1.089070 0.000000 9 C 3.500873 1.499188 2.190576 0.000000 10 H 4.142506 2.131796 2.501595 1.109744 0.000000 11 H 4.117879 2.122693 2.501843 1.113528 1.773503 12 C 4.003678 2.574933 3.541316 1.542684 2.178126 13 H 4.745155 3.311193 4.203356 2.178767 2.884801 14 H 4.767673 3.318706 4.205469 2.178124 2.277004 15 C 4.274309 3.785902 4.487353 3.690531 4.784312 16 H 4.280471 4.211946 5.025860 4.238563 5.328151 17 C 3.870543 3.242467 3.659099 3.397969 4.452946 18 H 3.351483 3.083189 3.273007 3.673476 4.667988 19 O 5.400560 4.463530 5.172941 3.880192 4.854919 20 O 4.843649 3.646517 3.879950 3.385000 4.273191 21 C 5.733762 4.421238 4.880204 3.725365 4.567213 22 H 6.682661 5.454140 5.832957 4.799855 5.602373 23 H 5.919794 4.299667 4.765818 3.284121 3.937703 11 12 13 14 15 11 H 0.000000 12 C 2.178763 0.000000 13 H 2.273354 1.113531 0.000000 14 H 2.884688 1.109743 1.773503 0.000000 15 C 3.414879 3.397887 2.933196 4.452822 0.000000 16 H 4.196818 3.673350 3.319981 4.667830 1.068229 17 C 2.933460 3.690519 3.414711 4.784281 1.344451 18 H 3.320292 4.238577 4.196676 5.328177 2.244557 19 O 3.413223 3.384909 2.519322 4.273003 1.405927 20 O 2.519557 3.880224 3.413156 4.854903 2.261056 21 C 2.892607 3.725352 2.892524 4.567103 2.290634 22 H 3.906571 4.799836 3.906483 5.602246 2.981995 23 H 2.423530 3.284139 2.423565 3.937607 3.014763 16 17 18 19 20 16 H 0.000000 17 C 2.244558 0.000000 18 H 2.898526 1.068229 0.000000 19 O 2.068603 2.261056 3.322579 0.000000 20 O 3.322579 1.405926 2.068603 2.332362 0.000000 21 C 3.262344 2.290633 3.262343 1.457267 1.457267 22 H 3.888665 2.981995 3.888664 2.083467 2.083467 23 H 3.918090 3.014762 3.918089 2.083877 2.083877 21 22 23 21 C 0.000000 22 H 1.097922 0.000000 23 H 1.097058 1.863500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691547 0.8252511 0.7936202 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5685291338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577002775416E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-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 -0.000393042 -0.000007217 0.000011329 2 1 -0.000033390 -0.000000832 0.000001810 3 6 -0.000566435 0.000005194 0.000127913 4 1 -0.000057971 -0.000001313 0.000022484 5 6 -0.000566293 -0.000005180 0.000127819 6 1 -0.000057947 0.000001309 0.000022453 7 6 -0.000392923 0.000007215 0.000011218 8 1 -0.000033363 0.000000829 0.000001788 9 6 -0.000177099 -0.000003734 -0.000126262 10 1 0.000002708 0.000001094 -0.000009090 11 1 -0.000020645 0.000001638 -0.000026558 12 6 -0.000176871 0.000003758 -0.000126429 13 1 -0.000020656 -0.000001679 -0.000026626 14 1 0.000002794 -0.000001076 -0.000009126 15 6 0.000295548 0.000001070 0.000114264 16 1 0.000019009 -0.000001211 0.000017673 17 6 0.000295574 -0.000001059 0.000114244 18 1 0.000019013 0.000001213 0.000017669 19 8 0.000617524 -0.000002685 -0.000065156 20 8 0.000617599 0.000002675 -0.000065223 21 6 0.000532379 -0.000000007 -0.000110390 22 1 0.000041195 0.000000001 -0.000018223 23 1 0.000053292 -0.000000002 -0.000007579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617599 RMS 0.000185118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005678549 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79143 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645878 1.420496 0.357862 2 1 0 -1.645078 2.509369 0.378469 3 6 0 -2.245620 0.730717 -0.624034 4 1 0 -2.762254 1.222664 -1.444729 5 6 0 -2.245497 -0.731040 -0.623862 6 1 0 -2.762011 -1.223267 -1.444464 7 6 0 -1.645682 -1.420486 0.358222 8 1 0 -1.644700 -2.509354 0.379087 9 6 0 -0.920954 -0.771144 1.498690 10 1 0 -1.356116 -1.138164 2.451305 11 1 0 0.130969 -1.136202 1.484868 12 6 0 -0.920967 0.771545 1.498434 13 1 0 0.130950 1.136619 1.484316 14 1 0 -1.355973 1.138870 2.451000 15 6 0 1.089487 0.672106 -1.240664 16 1 0 0.588864 1.449059 -1.776279 17 6 0 1.089524 -0.672341 -1.240526 18 1 0 0.588944 -1.449431 -1.775982 19 8 0 1.961782 1.166187 -0.254987 20 8 0 1.961848 -1.166172 -0.254750 21 6 0 2.564725 0.000089 0.377751 22 1 0 3.639435 0.000096 0.153228 23 1 0 2.291738 0.000189 1.440304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089068 0.000000 3 C 1.341493 2.128206 0.000000 4 H 2.129499 2.495544 1.087411 0.000000 5 C 2.439760 3.444622 1.461758 2.181243 0.000000 6 H 3.388748 4.301534 2.181243 2.445932 1.087411 7 C 2.840982 3.929907 2.439760 3.388748 1.341493 8 H 3.929907 5.018723 3.444622 4.301534 2.128207 9 C 2.574935 3.541329 2.918267 4.003670 2.502248 10 H 3.318615 4.205311 3.706972 4.767579 3.226980 11 H 3.311198 4.203409 3.685245 4.745264 3.202888 12 C 1.499180 2.190592 2.502248 3.500865 2.918267 13 H 2.122876 2.502322 3.202808 4.117928 3.685114 14 H 2.131804 2.501446 3.227057 4.142626 3.707101 15 C 3.255395 3.670827 3.392139 3.896237 3.670338 16 H 3.090218 3.279893 3.142926 3.375081 3.756927 17 C 3.797003 4.496940 3.670398 4.297550 3.392062 18 H 4.217132 5.030369 3.756965 4.298878 3.142853 19 O 3.668169 3.900621 4.245946 4.871877 4.629982 20 O 4.481275 5.188495 4.630048 5.425839 4.245861 21 C 4.443774 4.900911 4.967576 5.761321 4.967496 22 H 5.476673 5.854337 5.980954 6.710421 5.980874 23 H 4.323629 4.787692 5.038132 5.946486 5.038053 6 7 8 9 10 6 H 0.000000 7 C 2.129499 0.000000 8 H 2.495545 1.089068 0.000000 9 C 3.500866 1.499180 2.190591 0.000000 10 H 4.142560 2.131794 2.501505 1.109750 0.000000 11 H 4.117998 2.122884 2.502259 1.113553 1.773534 12 C 4.003670 2.574935 3.541330 1.542689 2.178142 13 H 4.745107 3.311086 4.203282 2.178594 2.884627 14 H 4.767733 3.318728 4.205440 2.178139 2.277035 15 C 4.297442 3.796910 4.496783 3.691735 4.784212 16 H 4.298813 4.217058 5.030253 4.234888 5.324390 17 C 3.896079 3.255314 3.670660 3.399278 4.452837 18 H 3.374901 3.090181 3.279776 3.669243 4.663700 19 O 5.425732 4.481149 5.188291 3.890861 4.862355 20 O 4.871706 3.668062 3.900394 3.397226 4.281635 21 C 5.761179 4.443640 4.900670 3.741826 4.579108 22 H 6.710272 5.476544 5.854096 4.816869 5.615364 23 H 5.946353 4.323481 4.787435 3.304505 3.952822 11 12 13 14 15 11 H 0.000000 12 C 2.178589 0.000000 13 H 2.272821 1.113556 0.000000 14 H 2.884503 1.109748 1.773534 0.000000 15 C 3.408410 3.399187 2.925762 4.452699 0.000000 16 H 4.186684 3.669109 3.307383 4.663528 1.068252 17 C 2.926050 3.691718 3.408220 4.784172 1.344447 18 H 3.307718 4.234898 4.186520 5.324414 2.244555 19 O 3.417596 3.397126 2.525469 4.281426 1.405907 20 O 2.525725 3.890889 3.417511 4.862328 2.261041 21 C 2.905173 3.741807 2.905072 4.578980 2.290677 22 H 3.920940 4.816843 3.920834 5.615217 2.982745 23 H 2.441780 3.304518 2.441805 3.952707 3.014046 16 17 18 19 20 16 H 0.000000 17 C 2.244555 0.000000 18 H 2.898490 1.068252 0.000000 19 O 2.068635 2.261041 3.322584 0.000000 20 O 3.322584 1.405906 2.068634 2.332359 0.000000 21 C 3.262420 2.290677 3.262419 1.457286 1.457286 22 H 3.889534 2.982745 3.889533 2.083489 2.083489 23 H 3.917321 3.014044 3.917320 2.083850 2.083850 21 22 23 21 C 0.000000 22 H 1.097913 0.000000 23 H 1.097060 1.863559 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733689 0.8185527 0.7865937 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1754717419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578098957112E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352482 -0.000009316 -0.000003096 2 1 -0.000029681 -0.000001024 0.000000549 3 6 -0.000527039 0.000006595 0.000119379 4 1 -0.000054161 -0.000001598 0.000022804 5 6 -0.000526878 -0.000006576 0.000119273 6 1 -0.000054138 0.000001593 0.000022768 7 6 -0.000352338 0.000009316 -0.000003233 8 1 -0.000029651 0.000001022 0.000000523 9 6 -0.000137941 -0.000004381 -0.000140772 10 1 0.000006268 0.000001334 -0.000011461 11 1 -0.000018482 0.000001709 -0.000027577 12 6 -0.000137710 0.000004418 -0.000140946 13 1 -0.000018502 -0.000001750 -0.000027649 14 1 0.000006361 -0.000001318 -0.000011506 15 6 0.000251458 0.000001038 0.000130931 16 1 0.000015561 -0.000001500 0.000019552 17 6 0.000251486 -0.000001034 0.000130914 18 1 0.000015564 0.000001501 0.000019548 19 8 0.000553918 -0.000003637 -0.000043636 20 8 0.000553991 0.000003619 -0.000043700 21 6 0.000495717 -0.000000008 -0.000105483 22 1 0.000036555 0.000000001 -0.000019194 23 1 0.000052125 -0.000000002 -0.000007987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553991 RMS 0.000168643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007511806 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04908 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655546 1.420502 0.357702 2 1 0 -1.654869 2.509371 0.378418 3 6 0 -2.260580 0.730718 -0.620928 4 1 0 -2.781683 1.222657 -1.438818 5 6 0 -2.260452 -0.731040 -0.620760 6 1 0 -2.781428 -1.223259 -1.438562 7 6 0 -1.655344 -1.420492 0.358059 8 1 0 -1.654478 -2.509356 0.379028 9 6 0 -0.924416 -0.771146 1.494551 10 1 0 -1.354397 -1.138166 2.449522 11 1 0 0.127533 -1.135965 1.475171 12 6 0 -0.924421 0.771547 1.494290 13 1 0 0.127523 1.136372 1.474593 14 1 0 -1.354227 1.138883 2.449217 15 6 0 1.096100 0.672104 -1.236859 16 1 0 0.592864 1.449039 -1.770093 17 6 0 1.096138 -0.672339 -1.236721 18 1 0 0.592946 -1.449412 -1.769797 19 8 0 1.973367 1.166183 -0.255625 20 8 0 1.973435 -1.166168 -0.255389 21 6 0 2.578693 0.000089 0.374885 22 1 0 3.652556 0.000097 0.146377 23 1 0 2.309526 0.000188 1.438414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089067 0.000000 3 C 1.341486 2.128189 0.000000 4 H 2.129510 2.495535 1.087426 0.000000 5 C 2.439761 3.444613 1.461759 2.181246 0.000000 6 H 3.388753 4.301521 2.181246 2.445916 1.087426 7 C 2.840994 3.929916 2.439760 3.388752 1.341486 8 H 3.929916 5.018728 3.444613 4.301520 2.128189 9 C 2.574937 3.541343 2.918250 4.003666 2.502227 10 H 3.318612 4.205269 3.706961 4.767580 3.226967 11 H 3.311137 4.203367 3.685271 4.745310 3.203024 12 C 1.499173 2.190607 2.502226 3.500863 2.918250 13 H 2.123090 2.502728 3.202936 4.118117 3.685126 14 H 2.131793 2.501366 3.227052 4.142640 3.707103 15 C 3.267151 3.681372 3.413225 3.921874 3.689829 16 H 3.095751 3.285226 3.158910 3.398318 3.770296 17 C 3.807089 4.505551 3.689895 4.320804 3.413144 18 H 4.221181 5.033832 3.770342 4.317131 3.158833 19 O 3.689154 3.920493 4.271930 4.900372 4.653817 20 O 4.498471 5.203450 4.653889 5.451435 4.271842 21 C 4.466167 4.921337 4.994400 5.789458 4.994316 22 H 5.498923 5.875292 6.007307 6.738466 6.007222 23 H 4.348221 4.809992 5.065613 5.974388 5.065530 6 7 8 9 10 6 H 0.000000 7 C 2.129510 0.000000 8 H 2.495535 1.089067 0.000000 9 C 3.500864 1.499173 2.190607 0.000000 10 H 4.142566 2.131783 2.501431 1.109756 0.000000 11 H 4.118193 2.123099 2.502659 1.113582 1.773551 12 C 4.003666 2.574937 3.541344 1.542693 2.178153 13 H 4.745137 3.311014 4.203228 2.178439 2.884458 14 H 4.767750 3.318737 4.205411 2.178150 2.277049 15 C 4.320684 3.806989 4.505381 3.691348 4.782407 16 H 4.317053 4.221100 5.033703 4.229570 5.318892 17 C 3.921705 3.267064 3.681191 3.398859 4.450900 18 H 3.398127 3.095709 3.285095 3.663113 4.657432 19 O 5.451317 4.498338 5.203234 3.900450 4.868456 20 O 4.900192 3.689043 3.920254 3.408206 4.288566 21 C 5.789307 4.466028 4.921085 3.757689 4.590092 22 H 6.738307 5.498789 5.875040 4.833327 5.627584 23 H 5.974247 4.348069 4.809724 3.325130 3.967686 11 12 13 14 15 11 H 0.000000 12 C 2.178434 0.000000 13 H 2.272336 1.113585 0.000000 14 H 2.884322 1.109755 1.773551 0.000000 15 C 3.400344 3.398760 2.916446 4.450747 0.000000 16 H 4.174987 3.662970 3.292764 4.657247 1.068276 17 C 2.916762 3.691326 3.400128 4.782359 1.344443 18 H 3.293125 4.229577 4.174800 5.318913 2.244552 19 O 3.420913 3.408096 2.530155 4.288333 1.405893 20 O 2.530435 3.900473 3.420807 4.868418 2.261028 21 C 2.917093 3.757662 2.916973 4.589942 2.290722 22 H 3.934732 4.833293 3.934607 5.627414 2.983354 23 H 2.460343 3.325137 2.460358 3.967548 3.013463 16 17 18 19 20 16 H 0.000000 17 C 2.244552 0.000000 18 H 2.898451 1.068276 0.000000 19 O 2.068674 2.261027 3.322592 0.000000 20 O 3.322592 1.405892 2.068673 2.332352 0.000000 21 C 3.262500 2.290721 3.262499 1.457305 1.457305 22 H 3.890245 2.983354 3.890245 2.083515 2.083515 23 H 3.916710 3.013462 3.916708 2.083822 2.083822 21 22 23 21 C 0.000000 22 H 1.097905 0.000000 23 H 1.097062 1.863622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781127 0.8121505 0.7797665 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8060410366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579104594586E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-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 -0.000317032 -0.000011423 -0.000014372 2 1 -0.000026455 -0.000001221 -0.000000424 3 6 -0.000489920 0.000008015 0.000112596 4 1 -0.000050361 -0.000001888 0.000023185 5 6 -0.000489738 -0.000007992 0.000112480 6 1 -0.000050336 0.000001881 0.000023142 7 6 -0.000316865 0.000011428 -0.000014539 8 1 -0.000026421 0.000001219 -0.000000455 9 6 -0.000105994 -0.000005018 -0.000150888 10 1 0.000009088 0.000001568 -0.000013529 11 1 -0.000016941 0.000001779 -0.000028039 12 6 -0.000105766 0.000005072 -0.000151067 13 1 -0.000016973 -0.000001824 -0.000028113 14 1 0.000009186 -0.000001554 -0.000013584 15 6 0.000215316 0.000001001 0.000141897 16 1 0.000012914 -0.000001773 0.000020797 17 6 0.000215336 -0.000001008 0.000141891 18 1 0.000012918 0.000001773 0.000020793 19 8 0.000497835 -0.000004566 -0.000026839 20 8 0.000497907 0.000004543 -0.000026899 21 6 0.000459895 -0.000000010 -0.000099935 22 1 0.000031977 0.000000000 -0.000019433 23 1 0.000050431 -0.000000002 -0.000008662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497907 RMS 0.000154271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009626254 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.30675 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664977 1.420507 0.357253 2 1 0 -1.664364 2.509374 0.378049 3 6 0 -2.275730 0.730719 -0.617808 4 1 0 -2.801624 1.222650 -1.432649 5 6 0 -2.275596 -0.731041 -0.617643 6 1 0 -2.801355 -1.223252 -1.432403 7 6 0 -1.664769 -1.420497 0.357606 8 1 0 -1.663958 -2.509359 0.378649 9 6 0 -0.927255 -0.771148 1.489825 10 1 0 -1.351729 -1.138159 2.447270 11 1 0 0.124676 -1.135753 1.464565 12 6 0 -0.927253 0.771549 1.489559 13 1 0 0.124675 1.136149 1.463958 14 1 0 -1.351529 1.138887 2.446964 15 6 0 1.102227 0.672101 -1.232490 16 1 0 0.596222 1.449018 -1.763175 17 6 0 1.102266 -0.672337 -1.232352 18 1 0 0.596306 -1.449391 -1.762879 19 8 0 1.984712 1.166178 -0.255959 20 8 0 1.984781 -1.166164 -0.255725 21 6 0 2.592770 0.000088 0.371971 22 1 0 3.665640 0.000097 0.138878 23 1 0 2.328021 0.000188 1.436610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089065 0.000000 3 C 1.341481 2.128171 0.000000 4 H 2.129522 2.495526 1.087441 0.000000 5 C 2.439762 3.444604 1.461760 2.181250 0.000000 6 H 3.388759 4.301509 2.181250 2.445902 1.087441 7 C 2.841004 3.929924 2.439762 3.388758 1.341481 8 H 3.929924 5.018733 3.444604 4.301509 2.128171 9 C 2.574938 3.541356 2.918237 4.003667 2.502210 10 H 3.318594 4.205224 3.706910 4.767535 3.226913 11 H 3.311112 4.203347 3.685369 4.745434 3.203231 12 C 1.499166 2.190621 2.502209 3.500866 2.918237 13 H 2.123325 2.503119 3.203133 4.118378 3.685208 14 H 2.131772 2.501302 3.227007 4.142608 3.707068 15 C 3.277929 3.690994 3.433929 3.947559 3.708980 16 H 3.100009 3.289293 3.174261 3.421382 3.783153 17 C 3.816343 4.513415 3.709055 4.344129 3.433841 18 H 4.224296 5.036469 3.783208 4.335295 3.174179 19 O 3.709574 3.939783 4.297897 4.929178 4.677657 20 O 4.515235 5.217998 4.677737 5.477341 4.297805 21 C 4.488454 4.941633 5.021531 5.818144 5.021441 22 H 5.520936 5.895983 6.033760 6.766819 6.033670 23 H 4.373369 4.832774 5.093999 6.003359 5.093912 6 7 8 9 10 6 H 0.000000 7 C 2.129522 0.000000 8 H 2.495526 1.089066 0.000000 9 C 3.500867 1.499167 2.190621 0.000000 10 H 4.142526 2.131761 2.501374 1.109764 0.000000 11 H 4.118463 2.123335 2.503042 1.113612 1.773552 12 C 4.003667 2.574939 3.541357 1.542697 2.178158 13 H 4.745242 3.310976 4.203193 2.178303 2.884293 14 H 4.767724 3.318732 4.205382 2.178155 2.277046 15 C 4.343994 3.816234 4.513229 3.689548 4.779077 16 H 4.335201 4.224206 5.036326 4.222811 5.311859 17 C 3.947377 3.277834 3.690796 3.396906 4.447325 18 H 3.421177 3.099961 3.289144 3.655316 4.649415 19 O 5.477210 4.515093 5.217767 3.909034 4.873321 20 O 4.928988 3.709458 3.939531 3.418031 4.294096 21 C 5.817981 4.488308 4.941366 3.772927 4.600168 22 H 6.766648 5.520796 5.895717 4.849181 5.638997 23 H 6.003210 4.373210 4.832494 3.345834 3.982188 11 12 13 14 15 11 H 0.000000 12 C 2.178297 0.000000 13 H 2.271901 1.113616 0.000000 14 H 2.884142 1.109762 1.773552 0.000000 15 C 3.390877 3.396797 2.905474 4.447155 0.000000 16 H 4.161935 3.655164 3.276375 4.649214 1.068301 17 C 2.905821 3.689519 3.390633 4.779018 1.344438 18 H 3.276766 4.222814 4.161722 5.311876 2.244549 19 O 3.423277 3.417910 2.533526 4.293838 1.405881 20 O 2.533833 3.909052 3.423149 4.873269 2.261015 21 C 2.928376 3.772892 2.928235 4.599995 2.290767 22 H 3.947914 4.849139 3.947770 5.638802 2.983844 23 H 2.479086 3.345835 2.479090 3.982026 3.012994 16 17 18 19 20 16 H 0.000000 17 C 2.244549 0.000000 18 H 2.898409 1.068301 0.000000 19 O 2.068719 2.261015 3.322601 0.000000 20 O 3.322601 1.405880 2.068718 2.332342 0.000000 21 C 3.262583 2.290766 3.262582 1.457325 1.457325 22 H 3.890823 2.983844 3.890823 2.083546 2.083545 23 H 3.916230 3.012992 3.916228 2.083792 2.083791 21 22 23 21 C 0.000000 22 H 1.097899 0.000000 23 H 1.097064 1.863688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833372 0.8060292 0.7731385 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4588789247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580030227389E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-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 -0.000285973 -0.000013457 -0.000022844 2 1 -0.000023636 -0.000001412 -0.000001150 3 6 -0.000454668 0.000009405 0.000107187 4 1 -0.000046565 -0.000002170 0.000023553 5 6 -0.000454465 -0.000009374 0.000107058 6 1 -0.000046540 0.000002161 0.000023504 7 6 -0.000285785 0.000013467 -0.000023040 8 1 -0.000023599 0.000001410 -0.000001185 9 6 -0.000080600 -0.000005611 -0.000156843 10 1 0.000011182 0.000001785 -0.000015256 11 1 -0.000015900 0.000001837 -0.000027955 12 6 -0.000080377 0.000005681 -0.000157024 13 1 -0.000015944 -0.000001883 -0.000028031 14 1 0.000011285 -0.000001774 -0.000015321 15 6 0.000186133 0.000000960 0.000147582 16 1 0.000010952 -0.000002007 0.000021420 17 6 0.000186163 -0.000000979 0.000147576 18 1 0.000010955 0.000002005 0.000021417 19 8 0.000448221 -0.000005400 -0.000014091 20 8 0.000448286 0.000005365 -0.000014137 21 6 0.000424982 -0.000000007 -0.000093908 22 1 0.000027609 0.000000001 -0.000019089 23 1 0.000048281 -0.000000002 -0.000009423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454668 RMS 0.000141536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011955623 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56443 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674185 1.420512 0.356561 2 1 0 -1.673577 2.509377 0.377405 3 6 0 -2.291023 0.730721 -0.614654 4 1 0 -2.821982 1.222645 -1.426229 5 6 0 -2.290882 -0.731041 -0.614494 6 1 0 -2.821695 -1.223245 -1.425994 7 6 0 -1.673968 -1.420501 0.356908 8 1 0 -1.673153 -2.509361 0.377993 9 6 0 -0.929548 -0.771150 1.484590 10 1 0 -1.348238 -1.138141 2.444596 11 1 0 0.122315 -1.135566 1.453184 12 6 0 -0.929539 0.771551 1.484317 13 1 0 0.122323 1.135951 1.452545 14 1 0 -1.348005 1.138883 2.444289 15 6 0 1.107953 0.672099 -1.227664 16 1 0 0.599070 1.448996 -1.755671 17 6 0 1.107993 -0.672335 -1.227527 18 1 0 0.599155 -1.449369 -1.755375 19 8 0 1.995819 1.166172 -0.256034 20 8 0 1.995890 -1.166159 -0.255800 21 6 0 2.606875 0.000088 0.369037 22 1 0 3.678630 0.000097 0.130895 23 1 0 2.347010 0.000187 1.434882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089064 0.000000 3 C 1.341477 2.128154 0.000000 4 H 2.129537 2.495517 1.087455 0.000000 5 C 2.439764 3.444596 1.461762 2.181254 0.000000 6 H 3.388766 4.301499 2.181254 2.445890 1.087455 7 C 2.841013 3.929931 2.439763 3.388765 1.341477 8 H 3.929931 5.018737 3.444596 4.301498 2.128154 9 C 2.574939 3.541368 2.918228 4.003671 2.502198 10 H 3.318560 4.205177 3.706818 4.767443 3.226816 11 H 3.311122 4.203348 3.685537 4.745636 3.203507 12 C 1.499160 2.190635 2.502197 3.500871 2.918227 13 H 2.123582 2.503494 3.203399 4.118712 3.685360 14 H 2.131741 2.501252 3.226921 4.142527 3.706992 15 C 3.287884 3.699831 3.454310 3.973275 3.727850 16 H 3.103227 3.292316 3.189119 3.444323 3.795612 17 C 3.824899 4.520644 3.727934 4.367509 3.454216 18 H 4.226650 5.038426 3.795678 4.353410 3.189032 19 O 3.729462 3.958524 4.323800 4.958200 4.701460 20 O 4.531589 5.232160 4.701548 5.503469 4.323703 21 C 4.510569 4.961740 5.048849 5.847231 5.048753 22 H 5.542665 5.916365 6.060233 6.795382 6.060136 23 H 4.398875 4.855863 5.123049 6.033144 5.122957 6 7 8 9 10 6 H 0.000000 7 C 2.129537 0.000000 8 H 2.495518 1.089064 0.000000 9 C 3.500872 1.499161 2.190635 0.000000 10 H 4.142437 2.131729 2.501332 1.109773 0.000000 11 H 4.118805 2.123592 2.503409 1.113644 1.773537 12 C 4.003671 2.574940 3.541370 1.542701 2.178157 13 H 4.745423 3.310971 4.203177 2.178186 2.884131 14 H 4.767652 3.318713 4.205352 2.178153 2.277024 15 C 4.367356 3.824778 4.520439 3.686557 4.774447 16 H 4.353297 4.226548 5.038264 4.214856 5.303539 17 C 3.973077 3.287780 3.699612 3.393658 4.442356 18 H 3.444103 3.103171 3.292146 3.646134 4.639931 19 O 5.503323 4.531437 5.231911 3.916729 4.877088 20 O 4.957998 3.729339 3.958253 3.426833 4.298386 21 C 5.847055 4.510414 4.961456 3.787553 4.609385 22 H 6.795197 5.542517 5.916081 4.864424 5.649620 23 H 6.032985 4.398710 4.855569 3.366492 3.996270 11 12 13 14 15 11 H 0.000000 12 C 2.178179 0.000000 13 H 2.271517 1.113648 0.000000 14 H 2.883964 1.109771 1.773536 0.000000 15 C 3.380249 3.393540 2.893121 4.442168 0.000000 16 H 4.147771 3.645971 3.258518 4.639713 1.068327 17 C 2.893502 3.686522 3.379975 4.774376 1.344433 18 H 3.258942 4.214855 4.147530 5.303552 2.244545 19 O 3.424827 3.426700 2.535773 4.298099 1.405873 20 O 2.536109 3.916742 3.424676 4.877021 2.261004 21 C 2.939068 3.787510 2.938906 4.609186 2.290812 22 H 3.960499 4.864373 3.960334 5.649397 2.984234 23 H 2.497906 3.366485 2.497900 3.996081 3.012620 16 17 18 19 20 16 H 0.000000 17 C 2.244545 0.000000 18 H 2.898365 1.068327 0.000000 19 O 2.068769 2.261004 3.322612 0.000000 20 O 3.322612 1.405872 2.068768 2.332331 0.000000 21 C 3.262667 2.290811 3.262666 1.457345 1.457345 22 H 3.891289 2.984234 3.891290 2.083579 2.083578 23 H 3.915861 3.012618 3.915859 2.083760 2.083759 21 22 23 21 C 0.000000 22 H 1.097894 0.000000 23 H 1.097067 1.863758 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889840 0.8001614 0.7666991 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1316572783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580883594143E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-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 -0.000258666 -0.000015341 -0.000028809 2 1 -0.000021162 -0.000001589 -0.000001664 3 6 -0.000420871 0.000010705 0.000102776 4 1 -0.000042769 -0.000002430 0.000023840 5 6 -0.000420651 -0.000010666 0.000102634 6 1 -0.000042744 0.000002418 0.000023784 7 6 -0.000258461 0.000015357 -0.000029038 8 1 -0.000021122 0.000001588 -0.000001706 9 6 -0.000061089 -0.000006127 -0.000158871 10 1 0.000012582 0.000001975 -0.000016608 11 1 -0.000015241 0.000001871 -0.000027355 12 6 -0.000060878 0.000006214 -0.000159054 13 1 -0.000015298 -0.000001918 -0.000027428 14 1 0.000012687 -0.000001968 -0.000016685 15 6 0.000162961 0.000000916 0.000148416 16 1 0.000009561 -0.000002185 0.000021444 17 6 0.000162984 -0.000000954 0.000148420 18 1 0.000009564 0.000002181 0.000021444 19 8 0.000404124 -0.000006067 -0.000004805 20 8 0.000404195 0.000006033 -0.000004840 21 6 0.000390994 -0.000000012 -0.000087491 22 1 0.000023567 -0.000000001 -0.000018285 23 1 0.000045733 -0.000000001 -0.000010118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420871 RMS 0.000130027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014410000 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82213 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683193 1.420516 0.355671 2 1 0 -1.682534 2.509379 0.376532 3 6 0 -2.306425 0.730723 -0.611448 4 1 0 -2.842670 1.222641 -1.419561 5 6 0 -2.306276 -0.731042 -0.611294 6 1 0 -2.842365 -1.223240 -1.419340 7 6 0 -1.682967 -1.420504 0.356012 8 1 0 -1.682089 -2.509362 0.377105 9 6 0 -0.931392 -0.771151 1.478929 10 1 0 -1.344075 -1.138114 2.441555 11 1 0 0.120353 -1.135405 1.441176 12 6 0 -0.931375 0.771553 1.478650 13 1 0 0.120370 1.135778 1.440504 14 1 0 -1.343807 1.138868 2.441248 15 6 0 1.113381 0.672095 -1.222498 16 1 0 0.601559 1.448971 -1.747741 17 6 0 1.113422 -0.672333 -1.222360 18 1 0 0.601646 -1.449347 -1.747445 19 8 0 2.006711 1.166166 -0.255896 20 8 0 2.006784 -1.166153 -0.255663 21 6 0 2.620948 0.000088 0.366109 22 1 0 3.691489 0.000097 0.122589 23 1 0 2.366304 0.000186 1.433215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 C 1.341474 2.128136 0.000000 4 H 2.129552 2.495509 1.087469 0.000000 5 C 2.439766 3.444588 1.461765 2.181259 0.000000 6 H 3.388774 4.301489 2.181259 2.445880 1.087469 7 C 2.841020 3.929937 2.439765 3.388773 1.341474 8 H 3.929937 5.018742 3.444588 4.301488 2.128136 9 C 2.574940 3.541380 2.918221 4.003677 2.502188 10 H 3.318509 4.205126 3.706683 4.767302 3.226674 11 H 3.311167 4.203370 3.685777 4.745914 3.203853 12 C 1.499155 2.190649 2.502187 3.500879 2.918221 13 H 2.123859 2.503853 3.203734 4.119117 3.685581 14 H 2.131699 2.501218 3.226790 4.142398 3.706876 15 C 3.297207 3.708052 3.474463 3.999034 3.746521 16 H 3.105679 3.294553 3.203656 3.467224 3.807818 17 C 3.832917 4.527374 3.746616 4.390954 3.474360 18 H 4.228439 5.039868 3.807896 4.371537 3.203562 19 O 3.748880 3.976772 4.349617 4.987364 4.725205 20 O 4.547583 5.245977 4.725303 5.529756 4.349515 21 C 4.532478 4.981627 5.076263 5.876595 5.076160 22 H 5.564093 5.936422 6.086674 6.824081 6.086570 23 H 4.424575 4.879110 5.152545 6.063509 5.152447 6 7 8 9 10 6 H 0.000000 7 C 2.129552 0.000000 8 H 2.495509 1.089063 0.000000 9 C 3.500880 1.499155 2.190649 0.000000 10 H 4.142298 2.131686 2.501306 1.109784 0.000000 11 H 4.119219 2.123871 2.503758 1.113675 1.773503 12 C 4.003677 2.574941 3.541381 1.542704 2.178150 13 H 4.745679 3.311001 4.203181 2.178086 2.883971 14 H 4.767534 3.318678 4.205319 2.178146 2.276982 15 C 4.390782 3.832783 4.527146 3.682630 4.768777 16 H 4.371404 4.228324 5.039685 4.205981 5.294214 17 C 3.998818 3.297091 3.707808 3.389393 4.436273 18 H 3.466985 3.105611 3.294357 3.635883 4.629300 19 O 5.529592 4.547418 5.245707 3.923680 4.879930 20 O 4.987148 3.748747 3.976479 3.434780 4.301631 21 C 5.876406 4.532314 4.981323 3.801617 4.617834 22 H 6.823881 5.563935 5.936118 4.879089 5.659509 23 H 6.063338 4.424401 4.878800 3.387012 4.009911 11 12 13 14 15 11 H 0.000000 12 C 2.178078 0.000000 13 H 2.271183 1.113680 0.000000 14 H 2.883786 1.109782 1.773502 0.000000 15 C 3.368727 3.389265 2.879697 4.436066 0.000000 16 H 4.132766 3.635709 3.239528 4.629065 1.068353 17 C 2.880112 3.682588 3.368422 4.768694 1.344429 18 H 3.239986 4.205977 4.132496 5.294223 2.244540 19 O 3.425730 3.434635 2.537121 4.301314 1.405867 20 O 2.537485 3.923688 3.425555 4.879847 2.260994 21 C 2.949252 3.801566 2.949069 4.617608 2.290856 22 H 3.972537 4.879029 3.972351 5.659257 2.984540 23 H 2.516729 3.386998 2.516712 4.009694 3.012323 16 17 18 19 20 16 H 0.000000 17 C 2.244541 0.000000 18 H 2.898318 1.068353 0.000000 19 O 2.068823 2.260994 3.322624 0.000000 20 O 3.322624 1.405865 2.068822 2.332319 0.000000 21 C 3.262753 2.290855 3.262752 1.457366 1.457366 22 H 3.891663 2.984540 3.891663 2.083614 2.083613 23 H 3.915582 3.012321 3.915580 2.083726 2.083725 21 22 23 21 C 0.000000 22 H 1.097889 0.000000 23 H 1.097069 1.863829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949876 0.7945097 0.7604287 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8212370138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581670092579E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-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 -0.000234543 -0.000017015 -0.000032544 2 1 -0.000018983 -0.000001746 -0.000001995 3 6 -0.000388155 0.000011884 0.000098999 4 1 -0.000038970 -0.000002659 0.000023986 5 6 -0.000387921 -0.000011839 0.000098851 6 1 -0.000038948 0.000002645 0.000023922 7 6 -0.000234316 0.000017040 -0.000032809 8 1 -0.000018941 0.000001746 -0.000002041 9 6 -0.000046782 -0.000006543 -0.000157240 10 1 0.000013334 0.000002130 -0.000017567 11 1 -0.000014860 0.000001878 -0.000026280 12 6 -0.000046591 0.000006647 -0.000157414 13 1 -0.000014929 -0.000001924 -0.000026352 14 1 0.000013441 -0.000002127 -0.000017650 15 6 0.000144851 0.000000872 0.000144890 16 1 0.000008630 -0.000002295 0.000020907 17 6 0.000144878 -0.000000928 0.000144900 18 1 0.000008632 0.000002290 0.000020910 19 8 0.000364720 -0.000006534 0.000001519 20 8 0.000364782 0.000006490 0.000001507 21 6 0.000357905 -0.000000010 -0.000080752 22 1 0.000019935 0.000000000 -0.000017118 23 1 0.000042833 -0.000000001 -0.000010629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388155 RMS 0.000119404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016986042 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07984 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692041 1.420520 0.354635 2 1 0 -1.691275 2.509382 0.375479 3 6 0 -2.321913 0.730725 -0.608168 4 1 0 -2.863616 1.222638 -1.412654 5 6 0 -2.321754 -0.731043 -0.608021 6 1 0 -2.863289 -1.223235 -1.412449 7 6 0 -1.691804 -1.420506 0.354968 8 1 0 -1.690805 -2.509364 0.376034 9 6 0 -0.932893 -0.771152 1.472932 10 1 0 -1.339405 -1.138076 2.438211 11 1 0 0.118677 -1.135268 1.428695 12 6 0 -0.932869 0.771556 1.472648 13 1 0 0.118703 1.135631 1.427987 14 1 0 -1.339099 1.138844 2.437904 15 6 0 1.118625 0.672092 -1.217110 16 1 0 0.603853 1.448946 -1.739550 17 6 0 1.118666 -0.672333 -1.216972 18 1 0 0.603941 -1.449324 -1.739252 19 8 0 2.017420 1.166158 -0.255595 20 8 0 2.017495 -1.166147 -0.255362 21 6 0 2.634944 0.000087 0.363209 22 1 0 3.704196 0.000096 0.114110 23 1 0 2.385729 0.000186 1.431599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089062 0.000000 3 C 1.341471 2.128118 0.000000 4 H 2.129567 2.495499 1.087482 0.000000 5 C 2.439768 3.444580 1.461768 2.181265 0.000000 6 H 3.388783 4.301481 2.181265 2.445873 1.087482 7 C 2.841025 3.929942 2.439767 3.388781 1.341471 8 H 3.929942 5.018746 3.444580 4.301480 2.128119 9 C 2.574940 3.541391 2.918217 4.003685 2.502181 10 H 3.318441 4.205071 3.706503 4.767111 3.226487 11 H 3.311247 4.203412 3.686085 4.746268 3.204266 12 C 1.499149 2.190662 2.502180 3.500889 2.918216 13 H 2.124156 2.504193 3.204135 4.119592 3.685869 14 H 2.131647 2.501200 3.226614 4.142218 3.706716 15 C 3.306111 3.715846 3.494502 4.024870 3.765101 16 H 3.107660 3.296284 3.218069 3.490188 3.819932 17 C 3.840580 4.533760 3.765209 4.414496 3.494390 18 H 4.229883 5.040979 3.820025 4.389761 3.217966 19 O 3.767915 3.994612 4.375354 5.016621 4.748896 20 O 4.563289 5.259511 4.749006 5.556156 4.375245 21 C 4.554174 5.001288 5.103707 5.906139 5.103596 22 H 5.585234 5.956168 6.113059 6.852866 6.112947 23 H 4.450327 4.902389 5.182300 6.094242 5.182195 6 7 8 9 10 6 H 0.000000 7 C 2.129567 0.000000 8 H 2.495500 1.089062 0.000000 9 C 3.500890 1.499150 2.190661 0.000000 10 H 4.142108 2.131631 2.501297 1.109796 0.000000 11 H 4.119704 2.124169 2.504089 1.113705 1.773452 12 C 4.003685 2.574941 3.541393 1.542708 2.178136 13 H 4.746009 3.311064 4.203203 2.178003 2.883812 14 H 4.767367 3.318628 4.205285 2.178131 2.276919 15 C 4.414302 3.840430 4.533505 3.678044 4.762351 16 H 4.389603 4.229751 5.040770 4.196482 5.284185 17 C 4.024633 3.305980 3.715573 3.384412 4.429378 18 H 3.489929 3.107577 3.296055 3.624901 4.617864 19 O 5.555973 4.563109 5.259216 3.930055 4.882045 20 O 5.016390 3.767771 3.994294 3.442066 4.304056 21 C 5.905933 4.553998 5.000961 3.815201 4.625635 22 H 6.852648 5.585064 5.955840 4.893243 5.668756 23 H 6.094059 4.450143 4.902060 3.407334 4.023125 11 12 13 14 15 11 H 0.000000 12 C 2.177994 0.000000 13 H 2.270900 1.113710 0.000000 14 H 2.883609 1.109794 1.773451 0.000000 15 C 3.356596 3.384275 2.865529 4.429152 0.000000 16 H 4.117200 3.624718 3.219756 4.617612 1.068380 17 C 2.865980 3.677997 3.356258 4.762256 1.344425 18 H 3.220249 4.196474 4.116900 5.284189 2.244536 19 O 3.426168 3.441910 2.537816 4.303708 1.405861 20 O 2.538210 3.930058 3.425969 4.881945 2.260985 21 C 2.959036 3.815142 2.958831 4.625380 2.290900 22 H 3.984110 4.893174 3.983902 5.668473 2.984779 23 H 2.535506 3.407314 2.535480 4.022876 3.012087 16 17 18 19 20 16 H 0.000000 17 C 2.244536 0.000000 18 H 2.898270 1.068380 0.000000 19 O 2.068879 2.260985 3.322636 0.000000 20 O 3.322636 1.405859 2.068878 2.332306 0.000000 21 C 3.262838 2.290898 3.262837 1.457387 1.457386 22 H 3.891960 2.984779 3.891960 2.083650 2.083649 23 H 3.915376 3.012085 3.915373 2.083691 2.083690 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.097071 1.863902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012773 0.7890294 0.7543013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5238710438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582393300334E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-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 -0.000213074 -0.000018431 -0.000034312 2 1 -0.000017056 -0.000001879 -0.000002164 3 6 -0.000356222 0.000012900 0.000095538 4 1 -0.000035174 -0.000002849 0.000023942 5 6 -0.000355973 -0.000012846 0.000095381 6 1 -0.000035154 0.000002833 0.000023871 7 6 -0.000212833 0.000018464 -0.000034612 8 1 -0.000017011 0.000001881 -0.000002217 9 6 -0.000036971 -0.000006845 -0.000152275 10 1 0.000013500 0.000002246 -0.000018123 11 1 -0.000014666 0.000001856 -0.000024789 12 6 -0.000036804 0.000006963 -0.000152436 13 1 -0.000014747 -0.000001901 -0.000024856 14 1 0.000013605 -0.000002246 -0.000018216 15 6 0.000130913 0.000000830 0.000137545 16 1 0.000008055 -0.000002332 0.000019863 17 6 0.000130933 -0.000000905 0.000137570 18 1 0.000008058 0.000002324 0.000019868 19 8 0.000329240 -0.000006773 0.000005342 20 8 0.000329302 0.000006720 0.000005357 21 6 0.000325687 -0.000000009 -0.000073724 22 1 0.000016760 0.000000001 -0.000015675 23 1 0.000039630 0.000000000 -0.000010878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356222 RMS 0.000109403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019728553 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33756 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700777 1.420523 0.353507 2 1 0 -1.699850 2.509386 0.374299 3 6 0 -2.337472 0.730728 -0.604795 4 1 0 -2.884754 1.222637 -1.405516 5 6 0 -2.337303 -0.731043 -0.604656 6 1 0 -2.884403 -1.223231 -1.405329 7 6 0 -1.700526 -1.420507 0.353829 8 1 0 -1.699351 -2.509365 0.374832 9 6 0 -0.934167 -0.771152 1.466693 10 1 0 -1.334396 -1.138027 2.434629 11 1 0 0.117174 -1.135156 1.415893 12 6 0 -0.934136 0.771558 1.466402 13 1 0 0.117207 1.135509 1.415148 14 1 0 -1.334052 1.138808 2.434322 15 6 0 1.123807 0.672088 -1.211624 16 1 0 0.606121 1.448918 -1.731266 17 6 0 1.123850 -0.672333 -1.211485 18 1 0 0.606212 -1.449302 -1.730966 19 8 0 2.027991 1.166151 -0.255182 20 8 0 2.028068 -1.166142 -0.254946 21 6 0 2.648832 0.000087 0.360357 22 1 0 3.716747 0.000096 0.105606 23 1 0 2.405132 0.000187 1.430021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089061 0.000000 3 C 1.341469 2.128100 0.000000 4 H 2.129582 2.495488 1.087495 0.000000 5 C 2.439770 3.444572 1.461772 2.181271 0.000000 6 H 3.388792 4.301473 2.181272 2.445868 1.087495 7 C 2.841030 3.929946 2.439769 3.388790 1.341469 8 H 3.929947 5.018751 3.444572 4.301472 2.128100 9 C 2.574940 3.541401 2.918214 4.003694 2.502176 10 H 3.318356 4.205013 3.706279 4.766871 3.226253 11 H 3.311360 4.203472 3.686460 4.746694 3.204743 12 C 1.499143 2.190674 2.502174 3.500899 2.918213 13 H 2.124472 2.504515 3.204600 4.120134 3.686223 14 H 2.131583 2.501197 3.226393 4.141988 3.706514 15 C 3.314825 3.723420 3.514561 4.050834 3.783711 16 H 3.109480 3.297802 3.232565 3.513335 3.832131 17 C 3.848085 4.539969 3.783834 4.438182 3.514437 18 H 4.231208 5.041951 3.832241 4.408176 3.232453 19 O 3.786676 4.012147 4.401033 5.045941 4.772554 20 O 4.578792 5.272839 4.772678 5.582642 4.400918 21 C 4.575673 5.020738 5.131138 5.935781 5.131017 22 H 5.606124 5.975638 6.139386 6.881708 6.139264 23 H 4.476017 4.925597 5.212145 6.125156 5.212033 6 7 8 9 10 6 H 0.000000 7 C 2.129582 0.000000 8 H 2.495489 1.089061 0.000000 9 C 3.500900 1.499144 2.190673 0.000000 10 H 4.141867 2.131566 2.501305 1.109811 0.000000 11 H 4.120256 2.124485 2.504400 1.113732 1.773383 12 C 4.003694 2.574941 3.541403 1.542710 2.178115 13 H 4.746410 3.311158 4.203243 2.177936 2.883654 14 H 4.767152 3.318561 4.205248 2.178110 2.276835 15 C 4.437962 3.847916 4.539682 3.673089 4.755464 16 H 4.407990 4.231057 5.041712 4.186663 5.273763 17 C 4.050574 3.314675 3.723110 3.379029 4.421989 18 H 3.513052 3.109379 3.297535 3.613541 4.605978 19 O 5.582437 4.578595 5.272515 3.936036 4.883642 20 O 5.045693 3.786519 4.011798 3.448898 4.305900 21 C 5.935557 4.575483 5.020383 3.828403 4.632926 22 H 6.881470 5.605941 5.975282 4.906973 5.677474 23 H 6.124960 4.475822 4.925246 3.427423 4.035943 11 12 13 14 15 11 H 0.000000 12 C 2.177926 0.000000 13 H 2.270666 1.113736 0.000000 14 H 2.883430 1.109808 1.773381 0.000000 15 C 3.344143 3.378883 2.850954 4.421745 0.000000 16 H 4.101356 3.613349 3.199560 4.605710 1.068406 17 C 2.851441 3.673037 3.343774 4.755357 1.344421 18 H 3.200089 4.186652 4.101025 5.273762 2.244531 19 O 3.426329 3.448732 2.538117 4.305521 1.405855 20 O 2.538539 3.936036 3.426107 4.883525 2.260976 21 C 2.968539 3.828336 2.968315 4.632643 2.290941 22 H 3.995319 4.906896 3.995091 5.677160 2.984963 23 H 2.554203 3.427396 2.554169 4.035663 3.011899 16 17 18 19 20 16 H 0.000000 17 C 2.244531 0.000000 18 H 2.898220 1.068406 0.000000 19 O 2.068936 2.260976 3.322648 0.000000 20 O 3.322648 1.405854 2.068935 2.332293 0.000000 21 C 3.262923 2.290940 3.262922 1.457407 1.457407 22 H 3.892194 2.984963 3.892195 2.083686 2.083685 23 H 3.915226 3.011896 3.915223 2.083654 2.083654 21 22 23 21 C 0.000000 22 H 1.097880 0.000000 23 H 1.097073 1.863976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077780 0.7836720 0.7482865 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2354279373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583055518633E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-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 -0.000193789 -0.000019552 -0.000034382 2 1 -0.000015339 -0.000001985 -0.000002195 3 6 -0.000324868 0.000013729 0.000092102 4 1 -0.000031392 -0.000002996 0.000023676 5 6 -0.000324607 -0.000013666 0.000091941 6 1 -0.000031374 0.000002977 0.000023599 7 6 -0.000193534 0.000019593 -0.000034725 8 1 -0.000015293 0.000001987 -0.000002252 9 6 -0.000030898 -0.000007029 -0.000144374 10 1 0.000013162 0.000002319 -0.000018294 11 1 -0.000014582 0.000001812 -0.000022958 12 6 -0.000030762 0.000007162 -0.000144520 13 1 -0.000014674 -0.000001853 -0.000023019 14 1 0.000013263 -0.000002326 -0.000018392 15 6 0.000120252 0.000000783 0.000127008 16 1 0.000007740 -0.000002293 0.000018380 17 6 0.000120282 -0.000000883 0.000127031 18 1 0.000007744 0.000002284 0.000018386 19 8 0.000297026 -0.000006774 0.000007113 20 8 0.000297079 0.000006714 0.000007165 21 6 0.000294319 -0.000000004 -0.000066446 22 1 0.000014066 -0.000000001 -0.000014034 23 1 0.000036179 0.000000002 -0.000010812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324868 RMS 0.000099838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022504372 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59529 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709454 1.420527 0.352337 2 1 0 -1.708316 2.509389 0.373044 3 6 0 -2.353096 0.730732 -0.601309 4 1 0 -2.906028 1.222637 -1.398157 5 6 0 -2.352915 -0.731044 -0.601179 6 1 0 -2.905650 -1.223228 -1.397991 7 6 0 -1.709187 -1.420508 0.352648 8 1 0 -1.707783 -2.509367 0.373551 9 6 0 -0.935330 -0.771152 1.460302 10 1 0 -1.329216 -1.137968 2.430878 11 1 0 0.115727 -1.135066 1.402915 12 6 0 -0.935293 0.771560 1.460006 13 1 0 0.115765 1.135411 1.402133 14 1 0 -1.328834 1.138761 2.430573 15 6 0 1.129052 0.672084 -1.206162 16 1 0 0.608535 1.448889 -1.723059 17 6 0 1.129095 -0.672334 -1.206020 18 1 0 0.608628 -1.449281 -1.722755 19 8 0 2.038472 1.166144 -0.254704 20 8 0 2.038552 -1.166137 -0.254467 21 6 0 2.662588 0.000087 0.357576 22 1 0 3.729146 0.000096 0.097221 23 1 0 2.424367 0.000188 1.428475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089060 0.000000 3 C 1.341467 2.128080 0.000000 4 H 2.129596 2.495475 1.087507 0.000000 5 C 2.439773 3.444564 1.461776 2.181279 0.000000 6 H 3.388801 4.301465 2.181279 2.445865 1.087507 7 C 2.841035 3.929950 2.439772 3.388800 1.341467 8 H 3.929951 5.018756 3.444564 4.301464 2.128081 9 C 2.574939 3.541411 2.918211 4.003703 2.502171 10 H 3.318254 4.204952 3.706013 4.766583 3.225976 11 H 3.311503 4.203549 3.686896 4.747186 3.205280 12 C 1.499137 2.190686 2.502170 3.500909 2.918211 13 H 2.124802 2.504818 3.205124 4.120736 3.686637 14 H 2.131508 2.501211 3.226129 4.141709 3.706269 15 C 3.323582 3.730983 3.534776 4.076989 3.802482 16 H 3.111454 3.299410 3.247358 3.536793 3.844595 17 C 3.855633 4.546175 3.802622 4.462068 3.534639 18 H 4.232647 5.042982 3.844724 4.426885 3.247235 19 O 3.805281 4.029491 4.426691 5.075308 4.796212 20 O 4.594190 5.286046 4.796351 5.609201 4.426567 21 C 4.597002 5.040004 5.158526 5.965460 5.158395 22 H 5.626818 5.994883 6.165667 6.910593 6.165533 23 H 4.501545 4.948646 5.241934 6.156081 5.241814 6 7 8 9 10 6 H 0.000000 7 C 2.129596 0.000000 8 H 2.495476 1.089060 0.000000 9 C 3.500911 1.499138 2.190685 0.000000 10 H 4.141577 2.131490 2.501328 1.109828 0.000000 11 H 4.120869 2.124817 2.504692 1.113754 1.773295 12 C 4.003703 2.574941 3.541413 1.542713 2.178088 13 H 4.746875 3.311282 4.203298 2.177882 2.883494 14 H 4.766891 3.318479 4.205209 2.178082 2.276729 15 C 4.461819 3.855441 4.545851 3.668056 4.748413 16 H 4.426667 4.232474 5.042707 4.176828 5.263260 17 C 4.076703 3.323410 3.730632 3.373558 4.414424 18 H 3.536484 3.111332 3.299097 3.602154 4.593998 19 O 5.608970 4.593973 5.285690 3.941810 4.884937 20 O 5.075041 3.805106 4.029106 3.455491 4.307404 21 C 5.965215 4.596795 5.039619 3.841332 4.639855 22 H 6.910333 5.626617 5.994494 4.920382 5.685787 23 H 6.155870 4.501338 4.948271 3.447252 4.048406 11 12 13 14 15 11 H 0.000000 12 C 2.177872 0.000000 13 H 2.270477 1.113759 0.000000 14 H 2.883250 1.109825 1.773293 0.000000 15 C 3.331651 3.373406 2.836304 4.414163 0.000000 16 H 4.085510 3.601955 3.179294 4.593717 1.068432 17 C 2.836825 3.668000 3.331253 4.748294 1.344419 18 H 3.179857 4.176816 4.085152 5.263255 2.244526 19 O 3.426400 3.455315 2.538278 4.306996 1.405849 20 O 2.538727 3.941806 3.426157 4.884801 2.260967 21 C 2.977887 3.841259 2.977645 4.639542 2.290980 22 H 4.006274 4.920298 4.006028 5.685442 2.985107 23 H 2.572795 3.447219 2.572755 4.048094 3.011743 16 17 18 19 20 16 H 0.000000 17 C 2.244527 0.000000 18 H 2.898170 1.068432 0.000000 19 O 2.068992 2.260967 3.322660 0.000000 20 O 3.322660 1.405847 2.068990 2.332281 0.000000 21 C 3.263005 2.290978 3.263004 1.457428 1.457428 22 H 3.892381 2.985107 3.892382 2.083722 2.083721 23 H 3.915117 3.011740 3.915113 2.083617 2.083617 21 22 23 21 C 0.000000 22 H 1.097876 0.000000 23 H 1.097075 1.864051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144116 0.7783878 0.7423533 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9516297009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583658300969E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-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 -0.000176247 -0.000020351 -0.000033041 2 1 -0.000013799 -0.000002057 -0.000002109 3 6 -0.000294009 0.000014328 0.000088461 4 1 -0.000027648 -0.000003096 0.000023168 5 6 -0.000293736 -0.000014259 0.000088295 6 1 -0.000027634 0.000003074 0.000023088 7 6 -0.000175987 0.000020405 -0.000033419 8 1 -0.000013753 0.000002061 -0.000002173 9 6 -0.000027755 -0.000007103 -0.000134054 10 1 0.000012420 0.000002354 -0.000018109 11 1 -0.000014541 0.000001751 -0.000020877 12 6 -0.000027655 0.000007243 -0.000134176 13 1 -0.000014641 -0.000001787 -0.000020930 14 1 0.000012514 -0.000002364 -0.000018211 15 6 0.000112027 0.000000727 0.000113945 16 1 0.000007589 -0.000002179 0.000016541 17 6 0.000112040 -0.000000850 0.000114002 18 1 0.000007592 0.000002167 0.000016553 19 8 0.000267476 -0.000006543 0.000007302 20 8 0.000267529 0.000006479 0.000007385 21 6 0.000263828 -0.000000003 -0.000058971 22 1 0.000011844 -0.000000001 -0.000012260 23 1 0.000032546 0.000000002 -0.000010411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294009 RMS 0.000090597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025312702 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85302 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718127 1.420530 0.351180 2 1 0 -1.716734 2.509394 0.371767 3 6 0 -2.368780 0.730737 -0.597694 4 1 0 -2.927385 1.222640 -1.390592 5 6 0 -2.368585 -0.731044 -0.597575 6 1 0 -2.926978 -1.223225 -1.390450 7 6 0 -1.717840 -1.420508 0.351475 8 1 0 -1.716162 -2.509368 0.372244 9 6 0 -0.936494 -0.771152 1.453850 10 1 0 -1.324022 -1.137900 2.427029 11 1 0 0.114227 -1.134996 1.389896 12 6 0 -0.936451 0.771563 1.453549 13 1 0 0.114269 1.135335 1.389078 14 1 0 -1.323602 1.138704 2.426726 15 6 0 1.134481 0.672080 -1.200842 16 1 0 0.611262 1.448860 -1.715095 17 6 0 1.134525 -0.672337 -1.200698 18 1 0 0.611356 -1.449261 -1.714784 19 8 0 2.048912 1.166137 -0.254211 20 8 0 2.048993 -1.166133 -0.253968 21 6 0 2.676194 0.000087 0.354888 22 1 0 3.741405 0.000096 0.089096 23 1 0 2.443296 0.000190 1.426959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089059 0.000000 3 C 1.341464 2.128060 0.000000 4 H 2.129609 2.495460 1.087519 0.000000 5 C 2.439775 3.444556 1.461780 2.181287 0.000000 6 H 3.388811 4.301458 2.181287 2.445865 1.087518 7 C 2.841039 3.929955 2.439774 3.388809 1.341464 8 H 3.929955 5.018762 3.444556 4.301457 2.128061 9 C 2.574938 3.541421 2.918209 4.003712 2.502167 10 H 3.318137 4.204887 3.705708 4.766252 3.225659 11 H 3.311671 4.203639 3.687383 4.747733 3.205866 12 C 1.499131 2.190697 2.502165 3.500919 2.918209 13 H 2.125145 2.505101 3.205697 4.121389 3.687102 14 H 2.131424 2.501240 3.225826 4.141387 3.705988 15 C 3.332614 3.738749 3.555287 4.103398 3.821539 16 H 3.113896 3.301407 3.262658 3.560689 3.857502 17 C 3.863423 4.552552 3.821698 4.486213 3.555135 18 H 4.234430 5.044268 3.857653 4.445992 3.262520 19 O 3.823845 4.046760 4.452365 5.104712 4.819903 20 O 4.609579 5.299221 4.820060 5.635822 4.452231 21 C 4.618195 5.059122 5.185848 5.995118 5.185705 22 H 5.647371 6.013963 6.191920 6.939514 6.191773 23 H 4.526820 4.971456 5.271526 6.186856 5.271398 6 7 8 9 10 6 H 0.000000 7 C 2.129609 0.000000 8 H 2.495462 1.089059 0.000000 9 C 3.500920 1.499132 2.190696 0.000000 10 H 4.141243 2.131405 2.501368 1.109846 0.000000 11 H 4.121533 2.125160 2.504963 1.113771 1.773192 12 C 4.003712 2.574939 3.541423 1.542715 2.178055 13 H 4.747395 3.311431 4.203366 2.177841 2.883335 14 H 4.766588 3.318382 4.205167 2.178048 2.276604 15 C 4.485932 3.863205 4.552184 3.663229 4.741489 16 H 4.445737 4.234230 5.043953 4.167279 5.252984 17 C 4.103083 3.332415 3.738348 3.368309 4.406995 18 H 3.560350 3.113745 3.301039 3.591088 4.582275 19 O 5.635563 4.609340 5.298827 3.947557 4.886135 20 O 5.104423 3.823650 4.046334 3.462049 4.308802 21 C 5.994851 4.617969 5.058701 3.854094 4.646559 22 H 6.939229 5.647151 6.013537 4.933570 5.693813 23 H 6.186629 4.526600 4.971056 3.466795 4.060551 11 12 13 14 15 11 H 0.000000 12 C 2.177830 0.000000 13 H 2.270331 1.113776 0.000000 14 H 2.883068 1.109844 1.773189 0.000000 15 C 3.319393 3.368152 2.821901 4.406718 0.000000 16 H 4.069930 3.590884 3.159302 4.581984 1.068457 17 C 2.822453 3.663170 3.318966 4.741357 1.344417 18 H 3.159896 4.167265 4.069544 5.252974 2.244522 19 O 3.426559 3.461866 2.538540 4.308367 1.405841 20 O 2.539012 3.947550 3.426297 4.885980 2.260958 21 C 2.987195 3.854015 2.986937 4.646217 2.291015 22 H 4.017081 4.933480 4.016819 5.693438 2.985223 23 H 2.591252 3.466758 2.591207 4.060206 3.011606 16 17 18 19 20 16 H 0.000000 17 C 2.244523 0.000000 18 H 2.898120 1.068457 0.000000 19 O 2.069046 2.260958 3.322671 0.000000 20 O 3.322672 1.405839 2.069044 2.332270 0.000000 21 C 3.263083 2.291014 3.263082 1.457449 1.457449 22 H 3.892533 2.985223 3.892534 2.083757 2.083757 23 H 3.915034 3.011603 3.915030 2.083579 2.083579 21 22 23 21 C 0.000000 22 H 1.097870 0.000000 23 H 1.097077 1.864126 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210975 0.7731301 0.7364725 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6683149274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584202930252E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-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 -0.000160044 -0.000020827 -0.000030597 2 1 -0.000012404 -0.000002102 -0.000001933 3 6 -0.000263687 0.000014710 0.000084446 4 1 -0.000023983 -0.000003147 0.000022420 5 6 -0.000263406 -0.000014634 0.000084279 6 1 -0.000023973 0.000003123 0.000022334 7 6 -0.000159781 0.000020891 -0.000031011 8 1 -0.000012358 0.000002107 -0.000002002 9 6 -0.000026685 -0.000007077 -0.000121935 10 1 0.000011385 0.000002351 -0.000017624 11 1 -0.000014488 0.000001681 -0.000018645 12 6 -0.000026618 0.000007225 -0.000122033 13 1 -0.000014594 -0.000001713 -0.000018691 14 1 0.000011472 -0.000002364 -0.000017728 15 6 0.000105392 0.000000679 0.000099201 16 1 0.000007517 -0.000002001 0.000014442 17 6 0.000105413 -0.000000826 0.000099262 18 1 0.000007519 0.000001989 0.000014457 19 8 0.000240056 -0.000006097 0.000006346 20 8 0.000240098 0.000006025 0.000006476 21 6 0.000234283 0.000000004 -0.000051345 22 1 0.000010082 -0.000000001 -0.000010439 23 1 0.000028805 0.000000003 -0.000009679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263687 RMS 0.000081635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028176405 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11075 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726846 1.420534 0.350083 2 1 0 -1.725162 2.509399 0.370522 3 6 0 -2.384517 0.730742 -0.593937 4 1 0 -2.948778 1.222644 -1.382836 5 6 0 -2.384307 -0.731043 -0.593831 6 1 0 -2.948339 -1.223223 -1.382720 7 6 0 -1.726538 -1.420508 0.350360 8 1 0 -1.724547 -2.509369 0.370963 9 6 0 -0.937757 -0.771152 1.447419 10 1 0 -1.318950 -1.137824 2.423148 11 1 0 0.112578 -1.134944 1.376956 12 6 0 -0.937709 0.771565 1.447114 13 1 0 0.112622 1.135277 1.376101 14 1 0 -1.318493 1.138638 2.422849 15 6 0 1.140206 0.672075 -1.195781 16 1 0 0.614457 1.448829 -1.707537 17 6 0 1.140250 -0.672342 -1.195632 18 1 0 0.614553 -1.449243 -1.707216 19 8 0 2.059351 1.166131 -0.253742 20 8 0 2.059434 -1.166130 -0.253493 21 6 0 2.689626 0.000087 0.352322 22 1 0 3.753531 0.000096 0.081373 23 1 0 2.461782 0.000194 1.425480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089058 0.000000 3 C 1.341461 2.128039 0.000000 4 H 2.129621 2.495444 1.087529 0.000000 5 C 2.439777 3.444549 1.461785 2.181296 0.000000 6 H 3.388820 4.301452 2.181296 2.445867 1.087529 7 C 2.841043 3.929959 2.439777 3.388819 1.341461 8 H 3.929960 5.018768 3.444548 4.301451 2.128040 9 C 2.574936 3.541430 2.918207 4.003719 2.502162 10 H 3.318008 4.204821 3.705371 4.765885 3.225309 11 H 3.311860 4.203740 3.687911 4.748323 3.206489 12 C 1.499125 2.190707 2.502161 3.500926 2.918207 13 H 2.125494 2.505364 3.206306 4.122079 3.687606 14 H 2.131333 2.501282 3.225490 4.141029 3.705675 15 C 3.342136 3.746918 3.576217 4.130121 3.840999 16 H 3.117098 3.304082 3.278659 3.585141 3.871017 17 C 3.871642 4.559266 3.841180 4.510673 3.576047 18 H 4.236773 5.045999 3.871194 4.465594 3.278505 19 O 3.842475 4.064063 4.478086 5.134140 4.843658 20 O 4.625046 5.312445 4.843834 5.662494 4.477942 21 C 4.639278 5.078122 5.213079 6.024701 5.212922 22 H 5.667838 6.032933 6.218161 6.968463 6.218000 23 H 4.551752 4.993951 5.300788 6.217329 5.300651 6 7 8 9 10 6 H 0.000000 7 C 2.129621 0.000000 8 H 2.495445 1.089058 0.000000 9 C 3.500928 1.499126 2.190706 0.000000 10 H 4.140874 2.131312 2.501421 1.109867 0.000000 11 H 4.122235 2.125511 2.505213 1.113783 1.773076 12 C 4.003720 2.574938 3.541432 1.542717 2.178016 13 H 4.747957 3.311600 4.203444 2.177809 2.883175 14 H 4.766251 3.318274 4.205125 2.178009 2.276463 15 C 4.510354 3.871392 4.558847 3.658871 4.734959 16 H 4.465298 4.236543 5.045636 4.158296 5.243224 17 C 4.129774 3.341904 3.746459 3.363569 4.399990 18 H 3.584770 3.116914 3.303647 3.580669 4.571141 19 O 5.662204 4.624781 5.312009 3.953437 4.887419 20 O 5.133829 3.842256 4.063588 3.468754 4.310300 21 C 6.024409 4.639030 5.077661 3.866775 4.653155 22 H 6.968152 5.667595 6.032464 4.946624 5.701653 23 H 6.217085 4.551517 4.993522 3.486017 4.072390 11 12 13 14 15 11 H 0.000000 12 C 2.177797 0.000000 13 H 2.270221 1.113788 0.000000 14 H 2.882886 1.109864 1.773072 0.000000 15 C 3.307615 3.363410 2.808036 4.399701 0.000000 16 H 4.054857 3.580465 3.139901 4.570843 1.068481 17 C 2.808616 3.658810 3.307162 4.734816 1.344417 18 H 3.140523 4.158281 4.054445 5.243209 2.244520 19 O 3.426959 3.468568 2.539113 4.309841 1.405830 20 O 2.539603 3.953428 3.426679 4.887244 2.260948 21 C 2.996556 3.866692 2.996286 4.652785 2.291047 22 H 4.027827 4.946529 4.027553 5.701248 2.985322 23 H 2.609531 3.485975 2.609484 4.072012 3.011478 16 17 18 19 20 16 H 0.000000 17 C 2.244520 0.000000 18 H 2.898072 1.068481 0.000000 19 O 2.069095 2.260948 3.322681 0.000000 20 O 3.322682 1.405828 2.069093 2.332261 0.000000 21 C 3.263158 2.291046 3.263156 1.457470 1.457469 22 H 3.892661 2.985323 3.892663 2.083792 2.083791 23 H 3.914965 3.011475 3.914960 2.083542 2.083542 21 22 23 21 C 0.000000 22 H 1.097865 0.000000 23 H 1.097078 1.864200 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277556 0.7678587 0.7306199 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3817313843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584690804961E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 -0.000144832 -0.000020986 -0.000027396 2 1 -0.000011121 -0.000002117 -0.000001690 3 6 -0.000234062 0.000014856 0.000079963 4 1 -0.000020441 -0.000003153 0.000021453 5 6 -0.000233777 -0.000014777 0.000079797 6 1 -0.000020435 0.000003128 0.000021362 7 6 -0.000144566 0.000021062 -0.000027849 8 1 -0.000011075 0.000002123 -0.000001765 9 6 -0.000026816 -0.000006971 -0.000108729 10 1 0.000010181 0.000002317 -0.000016908 11 1 -0.000014380 0.000001611 -0.000016370 12 6 -0.000026777 0.000007123 -0.000108808 13 1 -0.000014492 -0.000001637 -0.000016410 14 1 0.000010263 -0.000002335 -0.000017013 15 6 0.000099583 0.000000633 0.000083579 16 1 0.000007441 -0.000001768 0.000012194 17 6 0.000099589 -0.000000801 0.000083668 18 1 0.000007445 0.000001753 0.000012213 19 8 0.000214320 -0.000005463 0.000004746 20 8 0.000214359 0.000005389 0.000004916 21 6 0.000205817 0.000000008 -0.000043672 22 1 0.000008731 -0.000000002 -0.000008635 23 1 0.000025044 0.000000005 -0.000008646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234062 RMS 0.000072955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031148333 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.36847 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735654 1.420539 0.349090 2 1 0 -1.733652 2.509405 0.369358 3 6 0 -2.400299 0.730748 -0.590028 4 1 0 -2.970161 1.222651 -1.374905 5 6 0 -2.400072 -0.731042 -0.589937 6 1 0 -2.969686 -1.223220 -1.374820 7 6 0 -1.735321 -1.420508 0.349345 8 1 0 -1.732987 -2.509370 0.369756 9 6 0 -0.939198 -0.771151 1.441078 10 1 0 -1.314108 -1.137743 2.419295 11 1 0 0.110705 -1.134905 1.364188 12 6 0 -0.939147 0.771567 1.440771 13 1 0 0.110749 1.135236 1.363295 14 1 0 -1.313612 1.138565 2.419002 15 6 0 1.146323 0.672070 -1.191085 16 1 0 0.618259 1.448798 -1.700537 17 6 0 1.146369 -0.672349 -1.190930 18 1 0 0.618355 -1.449229 -1.700204 19 8 0 2.069819 1.166125 -0.253331 20 8 0 2.069904 -1.166128 -0.253072 21 6 0 2.702855 0.000088 0.349912 22 1 0 3.765528 0.000096 0.074192 23 1 0 2.479687 0.000200 1.424054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089056 0.000000 3 C 1.341457 2.128018 0.000000 4 H 2.129630 2.495425 1.087539 0.000000 5 C 2.439780 3.444541 1.461791 2.181305 0.000000 6 H 3.388830 4.301445 2.181306 2.445871 1.087539 7 C 2.841047 3.929964 2.439779 3.388828 1.341457 8 H 3.929965 5.018775 3.444540 4.301444 2.128019 9 C 2.574934 3.541438 2.918203 4.003725 2.502156 10 H 3.317869 4.204752 3.705010 4.765493 3.224934 11 H 3.312063 4.203848 3.688464 4.748941 3.207135 12 C 1.499118 2.190717 2.502155 3.500932 2.918204 13 H 2.125845 2.505607 3.206937 4.122789 3.688134 14 H 2.131236 2.501335 3.225131 4.140647 3.705340 15 C 3.352334 3.755668 3.597672 4.157208 3.860961 16 H 3.121327 3.307694 3.295531 3.610255 3.885288 17 C 3.880451 4.566462 3.861168 4.535493 3.597482 18 H 4.239875 5.048347 3.885494 4.485779 3.295358 19 O 3.861252 4.081487 4.503874 5.163577 4.867492 20 O 4.640659 5.325786 4.867689 5.689203 4.503717 21 C 4.660263 5.097023 5.240185 6.054153 5.240013 22 H 5.688254 6.051837 6.244395 6.997431 6.244218 23 H 4.576245 5.016046 5.329587 6.247352 5.329439 6 7 8 9 10 6 H 0.000000 7 C 2.129631 0.000000 8 H 2.495426 1.089056 0.000000 9 C 3.500933 1.499119 2.190716 0.000000 10 H 4.140478 2.131213 2.501486 1.109890 0.000000 11 H 4.122958 2.125862 2.505444 1.113789 1.772950 12 C 4.003726 2.574936 3.541441 1.542718 2.177974 13 H 4.748544 3.311781 4.203526 2.177785 2.883016 14 H 4.765889 3.318158 4.205082 2.177966 2.276308 15 C 4.535132 3.880165 4.565984 3.655211 4.729058 16 H 4.485435 4.239608 5.047927 4.150132 5.234239 17 C 4.156824 3.352063 3.755140 3.359585 4.393661 18 H 3.609847 3.121101 3.307181 3.571192 4.560889 19 O 5.688878 4.640365 5.325302 3.959576 4.888936 20 O 5.163240 3.861004 4.080955 3.475751 4.312063 21 C 6.053835 4.659990 5.096516 3.879433 4.659721 22 H 6.997089 5.687984 6.051317 4.959601 5.709368 23 H 6.247089 4.575992 5.015586 3.504860 4.083907 11 12 13 14 15 11 H 0.000000 12 C 2.177772 0.000000 13 H 2.270141 1.113795 0.000000 14 H 2.882703 1.109887 1.772945 0.000000 15 C 3.296526 3.359427 2.794959 4.393362 0.000000 16 H 4.040505 3.570990 3.121371 4.560590 1.068504 17 C 2.795565 3.655149 3.296048 4.728903 1.344419 18 H 3.122020 4.150117 4.040068 5.234218 2.244518 19 O 3.427716 3.475562 2.540155 4.311581 1.405816 20 O 2.540662 3.959565 3.427419 4.888739 2.260938 21 C 3.006029 3.879347 3.005748 4.659321 2.291075 22 H 4.038570 4.959503 4.038284 5.708932 2.985416 23 H 2.627570 3.504813 2.627521 4.083493 3.011348 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.898027 1.068504 0.000000 19 O 2.069140 2.260938 3.322690 0.000000 20 O 3.322690 1.405814 2.069138 2.332254 0.000000 21 C 3.263226 2.291073 3.263225 1.457491 1.457490 22 H 3.892776 2.985416 3.892778 2.083824 2.083824 23 H 3.914898 3.011345 3.914893 2.083505 2.083505 21 22 23 21 C 0.000000 22 H 1.097859 0.000000 23 H 1.097080 1.864273 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343101 0.7625435 0.7247790 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0888546120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585123696172E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-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 -0.000130308 -0.000020869 -0.000023800 2 1 -0.000009922 -0.000002104 -0.000001411 3 6 -0.000205391 0.000014793 0.000075018 4 1 -0.000017070 -0.000003124 0.000020313 5 6 -0.000205090 -0.000014708 0.000074851 6 1 -0.000017069 0.000003093 0.000020216 7 6 -0.000130049 0.000020953 -0.000024296 8 1 -0.000009878 0.000002113 -0.000001493 9 6 -0.000027332 -0.000006811 -0.000095198 10 1 0.000008935 0.000002262 -0.000016047 11 1 -0.000014188 0.000001548 -0.000014153 12 6 -0.000027313 0.000006972 -0.000095264 13 1 -0.000014309 -0.000001573 -0.000014189 14 1 0.000009014 -0.000002284 -0.000016158 15 6 0.000093902 0.000000580 0.000067958 16 1 0.000007295 -0.000001492 0.000009912 17 6 0.000093913 -0.000000768 0.000068049 18 1 0.000007298 0.000001476 0.000009936 19 8 0.000189923 -0.000004687 0.000002955 20 8 0.000189960 0.000004611 0.000003172 21 6 0.000178600 0.000000015 -0.000036081 22 1 0.000007724 -0.000000002 -0.000006914 23 1 0.000021358 0.000000006 -0.000007377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205391 RMS 0.000064598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034331370 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62619 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744579 1.420545 0.348237 2 1 0 -1.742244 2.509411 0.368317 3 6 0 -2.416117 0.730756 -0.585960 4 1 0 -2.991502 1.222659 -1.366809 5 6 0 -2.415870 -0.731041 -0.585887 6 1 0 -2.990986 -1.223218 -1.366762 7 6 0 -1.744216 -1.420507 0.348465 8 1 0 -1.741519 -2.509371 0.368662 9 6 0 -0.940865 -0.771149 1.434880 10 1 0 -1.309555 -1.137658 2.415516 11 1 0 0.108564 -1.134878 1.351650 12 6 0 -0.940810 0.771569 1.434570 13 1 0 0.108607 1.135206 1.350716 14 1 0 -1.309016 1.138487 2.415232 15 6 0 1.152909 0.672064 -1.186844 16 1 0 0.622781 1.448767 -1.694233 17 6 0 1.152955 -0.672358 -1.186681 18 1 0 0.622878 -1.449220 -1.693881 19 8 0 2.080330 1.166121 -0.252998 20 8 0 2.080416 -1.166128 -0.252726 21 6 0 2.715842 0.000090 0.347698 22 1 0 3.777386 0.000096 0.067689 23 1 0 2.496874 0.000207 1.422706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089054 0.000000 3 C 1.341453 2.127996 0.000000 4 H 2.129638 2.495404 1.087549 0.000000 5 C 2.439783 3.444533 1.461796 2.181315 0.000000 6 H 3.388839 4.301439 2.181315 2.445877 1.087549 7 C 2.841052 3.929969 2.439781 3.388837 1.341453 8 H 3.929970 5.018782 3.444533 4.301438 2.127997 9 C 2.574932 3.541446 2.918199 4.003730 2.502149 10 H 3.317724 4.204682 3.704633 4.765084 3.224545 11 H 3.312275 4.203960 3.689030 4.749570 3.207788 12 C 1.499111 2.190727 2.502147 3.500935 2.918199 13 H 2.126190 2.505833 3.207574 4.123502 3.688671 14 H 2.131136 2.501395 3.224759 4.140251 3.704993 15 C 3.363352 3.765141 3.619732 4.184697 3.881499 16 H 3.126799 3.312464 3.313414 3.636121 3.900435 17 C 3.889977 4.574260 3.881736 4.560709 3.619518 18 H 4.243895 5.051457 3.900676 4.506624 3.313219 19 O 3.880225 4.099089 4.529729 5.193000 4.891405 20 O 4.656460 5.339289 4.891628 5.715928 4.529556 21 C 4.681138 5.115823 5.267124 6.083420 5.266935 22 H 5.708632 6.070696 6.270615 7.026400 6.270418 23 H 4.600193 5.037654 5.357791 6.276788 5.357632 6 7 8 9 10 6 H 0.000000 7 C 2.129638 0.000000 8 H 2.495406 1.089054 0.000000 9 C 3.500937 1.499112 2.190726 0.000000 10 H 4.140067 2.131111 2.501559 1.109914 0.000000 11 H 4.123685 2.126208 2.505655 1.113789 1.772817 12 C 4.003730 2.574934 3.541449 1.542719 2.177929 13 H 4.749139 3.311968 4.203610 2.177766 2.882862 14 H 4.765517 3.318038 4.205041 2.177920 2.276145 15 C 4.560299 3.889649 4.573712 3.652423 4.723963 16 H 4.506223 4.243586 5.050971 4.142989 5.226237 17 C 4.184271 3.363035 3.764531 3.356549 4.388198 18 H 3.635669 3.126522 3.311855 3.562894 4.551759 19 O 5.715562 4.656131 5.338748 3.966051 4.890775 20 O 5.192634 3.879942 4.098489 3.483124 4.314189 21 C 6.083070 4.680835 5.115262 3.892079 4.666279 22 H 7.026023 5.708331 6.070117 4.972516 5.716970 23 H 6.276504 4.599921 5.037159 3.523236 4.095035 11 12 13 14 15 11 H 0.000000 12 C 2.177752 0.000000 13 H 2.270084 1.113795 0.000000 14 H 2.882521 1.109910 1.772812 0.000000 15 C 3.286282 3.356394 2.782855 4.387890 0.000000 16 H 4.027039 3.562699 3.103934 4.551463 1.068526 17 C 2.783488 3.652361 3.285778 4.723795 1.344422 18 H 3.104608 4.142974 4.026574 5.226208 2.244518 19 O 3.428899 3.482936 2.541760 4.313685 1.405799 20 O 2.542282 3.966037 3.428584 4.890552 2.260928 21 C 3.015621 3.891989 3.015329 4.665847 2.291098 22 H 4.049318 4.972415 4.049021 5.716501 2.985511 23 H 2.645277 3.523183 2.645227 4.094581 3.011210 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897987 1.068526 0.000000 19 O 2.069177 2.260927 3.322697 0.000000 20 O 3.322697 1.405796 2.069175 2.332248 0.000000 21 C 3.263289 2.291096 3.263287 1.457512 1.457511 22 H 3.892885 2.985511 3.892887 2.083856 2.083855 23 H 3.914825 3.011206 3.914820 2.083470 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864345 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406953 0.7571675 0.7189426 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7876831152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585503855333E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116277 -0.000020552 -0.000020174 2 1 -0.000008783 -0.000002074 -0.000001122 3 6 -0.000177949 0.000014567 0.000069713 4 1 -0.000013906 -0.000003069 0.000019073 5 6 -0.000177635 -0.000014481 0.000069544 6 1 -0.000013910 0.000003032 0.000018965 7 6 -0.000116022 0.000020649 -0.000020718 8 1 -0.000008740 0.000002083 -0.000001212 9 6 -0.000027546 -0.000006628 -0.000082073 10 1 0.000007754 0.000002196 -0.000015142 11 1 -0.000013914 0.000001500 -0.000012074 12 6 -0.000027530 0.000006805 -0.000082130 13 1 -0.000014048 -0.000001528 -0.000012110 14 1 0.000007837 -0.000002223 -0.000015266 15 6 0.000087846 0.000000522 0.000053092 16 1 0.000007030 -0.000001193 0.000007711 17 6 0.000087851 -0.000000732 0.000053207 18 1 0.000007034 0.000001176 0.000007737 19 8 0.000166617 -0.000003822 0.000001369 20 8 0.000166655 0.000003746 0.000001621 21 6 0.000152829 0.000000018 -0.000028719 22 1 0.000006972 -0.000000004 -0.000005334 23 1 0.000017836 0.000000010 -0.000005959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177949 RMS 0.000056614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037935639 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88391 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88391 2 -0.05308 -12.62619 3 -0.05304 -12.36847 4 -0.05299 -12.11075 5 -0.05293 -11.85302 6 -0.05287 -11.59529 7 -0.05281 -11.33756 8 -0.05273 -11.07984 9 -0.05266 -10.82213 10 -0.05257 -10.56443 11 -0.05248 -10.30675 12 -0.05238 -10.04908 13 -0.05227 -9.79143 14 -0.05215 -9.53379 15 -0.05202 -9.27615 16 -0.05187 -9.01852 17 -0.05171 -8.76088 18 -0.05152 -8.50323 19 -0.05132 -8.24558 20 -0.05109 -7.98791 21 -0.05083 -7.73024 22 -0.05053 -7.47257 23 -0.05020 -7.21489 24 -0.04983 -6.95722 25 -0.04941 -6.69954 26 -0.04893 -6.44187 27 -0.04839 -6.18420 28 -0.04778 -5.92653 29 -0.04710 -5.66885 30 -0.04633 -5.41118 31 -0.04547 -5.15350 32 -0.04450 -4.89581 33 -0.04341 -4.63812 34 -0.04220 -4.38043 35 -0.04084 -4.12273 36 -0.03933 -3.86503 37 -0.03766 -3.60733 38 -0.03581 -3.34962 39 -0.03377 -3.09192 40 -0.03152 -2.83421 41 -0.02907 -2.57651 42 -0.02639 -2.31881 43 -0.02350 -2.06112 44 -0.02040 -1.80344 45 -0.01710 -1.54577 46 -0.01364 -1.28812 47 -0.01011 -1.03047 48 -0.00663 -0.77285 49 -0.00345 -0.51523 50 -0.00101 -0.25763 51 0.00000 0.00000 52 -0.00127 0.25773 53 -0.00520 0.51541 54 -0.01141 0.77309 55 -0.01914 1.03076 56 -0.02781 1.28843 57 -0.03699 1.54611 58 -0.04640 1.80379 59 -0.05579 2.06148 60 -0.06498 2.31918 61 -0.07377 2.57687 62 -0.08195 2.83457 63 -0.08933 3.09225 64 -0.09567 3.34991 65 -0.10075 3.60747 66 -0.10440 3.86468 67 -0.10658 4.12015 68 -0.10763 4.37153 69 -0.10809 4.62529 70 -0.10821 4.85133 71 -0.10824 5.10502 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744579 1.420545 0.348237 2 1 0 -1.742244 2.509411 0.368317 3 6 0 -2.416117 0.730756 -0.585960 4 1 0 -2.991502 1.222659 -1.366809 5 6 0 -2.415870 -0.731041 -0.585887 6 1 0 -2.990986 -1.223218 -1.366762 7 6 0 -1.744216 -1.420507 0.348465 8 1 0 -1.741519 -2.509371 0.368662 9 6 0 -0.940865 -0.771149 1.434880 10 1 0 -1.309555 -1.137658 2.415516 11 1 0 0.108564 -1.134878 1.351650 12 6 0 -0.940810 0.771569 1.434570 13 1 0 0.108607 1.135206 1.350716 14 1 0 -1.309016 1.138487 2.415232 15 6 0 1.152909 0.672064 -1.186844 16 1 0 0.622781 1.448767 -1.694233 17 6 0 1.152955 -0.672358 -1.186681 18 1 0 0.622878 -1.449220 -1.693881 19 8 0 2.080330 1.166121 -0.252998 20 8 0 2.080416 -1.166128 -0.252726 21 6 0 2.715842 0.000090 0.347698 22 1 0 3.777386 0.000096 0.067689 23 1 0 2.496874 0.000207 1.422706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089054 0.000000 3 C 1.341453 2.127996 0.000000 4 H 2.129638 2.495404 1.087549 0.000000 5 C 2.439783 3.444533 1.461796 2.181315 0.000000 6 H 3.388839 4.301439 2.181315 2.445877 1.087549 7 C 2.841052 3.929969 2.439781 3.388837 1.341453 8 H 3.929970 5.018782 3.444533 4.301438 2.127997 9 C 2.574932 3.541446 2.918199 4.003730 2.502149 10 H 3.317724 4.204682 3.704633 4.765084 3.224545 11 H 3.312275 4.203960 3.689030 4.749570 3.207788 12 C 1.499111 2.190727 2.502147 3.500935 2.918199 13 H 2.126190 2.505833 3.207574 4.123502 3.688671 14 H 2.131136 2.501395 3.224759 4.140251 3.704993 15 C 3.363352 3.765141 3.619732 4.184697 3.881499 16 H 3.126799 3.312464 3.313414 3.636121 3.900435 17 C 3.889977 4.574260 3.881736 4.560709 3.619518 18 H 4.243895 5.051457 3.900676 4.506624 3.313219 19 O 3.880225 4.099089 4.529729 5.193000 4.891405 20 O 4.656460 5.339289 4.891628 5.715928 4.529556 21 C 4.681138 5.115823 5.267124 6.083420 5.266935 22 H 5.708632 6.070696 6.270615 7.026400 6.270418 23 H 4.600193 5.037654 5.357791 6.276788 5.357632 6 7 8 9 10 6 H 0.000000 7 C 2.129638 0.000000 8 H 2.495406 1.089054 0.000000 9 C 3.500937 1.499112 2.190726 0.000000 10 H 4.140067 2.131111 2.501559 1.109914 0.000000 11 H 4.123685 2.126208 2.505655 1.113789 1.772817 12 C 4.003730 2.574934 3.541449 1.542719 2.177929 13 H 4.749139 3.311968 4.203610 2.177766 2.882862 14 H 4.765517 3.318038 4.205041 2.177920 2.276145 15 C 4.560299 3.889649 4.573712 3.652423 4.723963 16 H 4.506223 4.243586 5.050971 4.142989 5.226237 17 C 4.184271 3.363035 3.764531 3.356549 4.388198 18 H 3.635669 3.126522 3.311855 3.562894 4.551759 19 O 5.715562 4.656131 5.338748 3.966051 4.890775 20 O 5.192634 3.879942 4.098489 3.483124 4.314189 21 C 6.083070 4.680835 5.115262 3.892079 4.666279 22 H 7.026023 5.708331 6.070117 4.972516 5.716970 23 H 6.276504 4.599921 5.037159 3.523236 4.095035 11 12 13 14 15 11 H 0.000000 12 C 2.177752 0.000000 13 H 2.270084 1.113795 0.000000 14 H 2.882521 1.109910 1.772812 0.000000 15 C 3.286282 3.356394 2.782855 4.387890 0.000000 16 H 4.027039 3.562699 3.103934 4.551463 1.068526 17 C 2.783488 3.652361 3.285778 4.723795 1.344422 18 H 3.104608 4.142974 4.026574 5.226208 2.244518 19 O 3.428899 3.482936 2.541760 4.313685 1.405799 20 O 2.542282 3.966037 3.428584 4.890552 2.260928 21 C 3.015621 3.891989 3.015329 4.665847 2.291098 22 H 4.049318 4.972415 4.049021 5.716501 2.985511 23 H 2.645277 3.523183 2.645227 4.094581 3.011210 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897987 1.068526 0.000000 19 O 2.069177 2.260927 3.322697 0.000000 20 O 3.322697 1.405796 2.069175 2.332248 0.000000 21 C 3.263289 2.291096 3.263287 1.457512 1.457511 22 H 3.892885 2.985511 3.892887 2.083856 2.083855 23 H 3.914825 3.011206 3.914820 2.083470 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864345 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406953 0.7571675 0.7189426 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.120624 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867349 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177683 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859816 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177684 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859817 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.120626 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867348 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.261011 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862474 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851404 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261025 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.851386 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862479 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.017784 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808441 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.017771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808442 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.402996 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402992 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801858 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868004 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870987 Mulliken charges: 1 1 C -0.120624 2 H 0.132651 3 C -0.177683 4 H 0.140184 5 C -0.177684 6 H 0.140183 7 C -0.120626 8 H 0.132652 9 C -0.261011 10 H 0.137526 11 H 0.148596 12 C -0.261025 13 H 0.148614 14 H 0.137521 15 C -0.017784 16 H 0.191559 17 C -0.017771 18 H 0.191558 19 O -0.402996 20 O -0.402992 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012027 3 C -0.037499 5 C -0.037500 7 C 0.012026 9 C 0.025112 12 C 0.025110 15 C 0.173775 17 C 0.173786 19 O -0.402996 20 O -0.402992 21 C 0.459151 APT charges: 1 1 C -0.120624 2 H 0.132651 3 C -0.177683 4 H 0.140184 5 C -0.177684 6 H 0.140183 7 C -0.120626 8 H 0.132652 9 C -0.261011 10 H 0.137526 11 H 0.148596 12 C -0.261025 13 H 0.148614 14 H 0.137521 15 C -0.017784 16 H 0.191559 17 C -0.017771 18 H 0.191558 19 O -0.402996 20 O -0.402992 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012027 3 C -0.037499 5 C -0.037500 7 C 0.012026 9 C 0.025112 12 C 0.025110 15 C 0.173775 17 C 0.173786 19 O -0.402996 20 O -0.402992 21 C 0.459151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2787 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617876831152D+02 E-N=-6.474835008609D+02 KE=-3.714473091391D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.004 0.000 77.619 24.842 -0.001 50.932 This type of calculation cannot be archived. AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 18:19:18 2018.