Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13392. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45823 -0.68681 -0.25214 H 1.30491 -1.23685 -1.19191 H 2.00489 -1.23519 0.52939 C 1.45411 0.69615 -0.25196 H 1.9967 1.2477 0.53022 H 1.297 1.24566 -1.19138 C -0.37842 -1.41514 0.51246 H -0.08584 -1.04658 1.50763 H -0.26372 -2.49886 0.37126 C -1.25264 -0.70304 -0.28656 H -1.83798 -1.22931 -1.05757 C -1.25779 0.69436 -0.28678 H -1.8485 1.2161 -1.05679 C -0.38902 1.41323 0.51204 H -0.09324 1.04741 1.50725 H -0.28105 2.49745 0.36955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458225 -0.686806 -0.252141 2 1 0 1.304912 -1.236849 -1.191909 3 1 0 2.004893 -1.235186 0.529391 4 6 0 1.454112 0.696146 -0.251959 5 1 0 1.996703 1.247698 0.530221 6 1 0 1.296996 1.245662 -1.191379 7 6 0 -0.378418 -1.415143 0.512455 8 1 0 -0.085842 -1.046581 1.507629 9 1 0 -0.263715 -2.498858 0.371255 10 6 0 -1.252637 -0.703037 -0.286555 11 1 0 -1.837978 -1.229311 -1.057572 12 6 0 -1.257794 0.694361 -0.286780 13 1 0 -1.848502 1.216095 -1.056790 14 6 0 -0.389017 1.413225 0.512040 15 1 0 -0.093239 1.047414 1.507247 16 1 0 -0.281048 2.497445 0.369547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099644 0.000000 3 H 1.100163 1.858185 0.000000 4 C 1.382958 2.154585 2.154974 0.000000 5 H 2.155076 3.101174 2.482898 1.100191 0.000000 6 H 2.154668 2.482524 3.101092 1.099620 1.858360 7 C 2.118570 2.402133 2.390155 2.898282 3.568226 8 H 2.368622 3.042680 2.315965 2.916283 3.249005 9 H 2.576283 2.548870 2.601626 3.680676 4.378520 10 C 2.711129 2.765082 3.400066 3.047195 3.876945 11 H 3.436275 3.145769 4.157661 3.897981 4.833367 12 C 3.047225 3.334110 3.877424 2.712130 3.400797 13 H 3.899094 3.997401 4.834605 3.438802 4.159952 14 C 2.899380 3.577112 3.570040 2.120147 2.391525 15 H 2.917191 3.802384 3.250942 2.369069 2.315718 16 H 3.681171 4.347225 4.379910 2.577155 2.603043 6 7 8 9 10 6 H 0.000000 7 C 3.576303 0.000000 8 H 3.801482 1.100822 0.000000 9 H 4.347307 1.098878 1.852591 0.000000 10 C 3.334181 1.381945 2.167609 2.153057 0.000000 11 H 3.996431 2.151705 3.111853 2.476207 1.101842 12 C 2.765716 2.421174 2.761205 3.408497 1.397408 13 H 3.148515 3.398101 3.847456 4.283893 2.152065 14 C 2.402572 2.828388 2.670910 3.916620 2.421189 15 H 3.042144 2.671166 2.094008 3.727678 2.761523 16 H 2.548269 3.916408 3.727393 4.996333 3.408451 11 12 13 14 15 11 H 0.000000 12 C 2.152033 0.000000 13 H 2.445429 1.101843 0.000000 14 C 3.397965 1.381902 2.151786 0.000000 15 H 3.847842 2.167802 3.111862 1.100790 0.000000 16 H 4.283621 2.153116 2.476531 1.098861 1.852626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766972 3.8576631 2.4539380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1976786409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654891443 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.78D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.81D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.87D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.25D-08 NDo= 51 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36474 -1.17081 -1.10547 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58400 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45567 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32501 -0.32392 Alpha virt. eigenvalues -- 0.02314 0.03377 0.10686 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16105 0.16360 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211992 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892026 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895372 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212260 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895357 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891966 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890117 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897612 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165181 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878549 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165063 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878533 0.000000 0.000000 0.000000 14 C 0.000000 4.169265 0.000000 0.000000 15 H 0.000000 0.000000 0.890046 0.000000 16 H 0.000000 0.000000 0.000000 0.897589 Mulliken charges: 1 1 C -0.211992 2 H 0.107974 3 H 0.104628 4 C -0.212260 5 H 0.104643 6 H 0.108034 7 C -0.169071 8 H 0.109883 9 H 0.102388 10 C -0.165181 11 H 0.121451 12 C -0.165063 13 H 0.121467 14 C -0.169265 15 H 0.109954 16 H 0.102411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000609 4 C 0.000417 7 C 0.043199 10 C -0.043730 12 C -0.043596 14 C 0.043100 APT charges: 1 1 C -0.211992 2 H 0.107974 3 H 0.104628 4 C -0.212260 5 H 0.104643 6 H 0.108034 7 C -0.169071 8 H 0.109883 9 H 0.102388 10 C -0.165181 11 H 0.121451 12 C -0.165063 13 H 0.121467 14 C -0.169265 15 H 0.109954 16 H 0.102411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000609 4 C 0.000417 7 C 0.043199 10 C -0.043730 12 C -0.043596 14 C 0.043100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5458 Y= 0.0014 Z= 0.1266 Tot= 0.5603 N-N= 1.421976786409D+02 E-N=-2.403632933206D+02 KE=-2.140077132708D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.359 -0.020 63.271 7.298 0.033 28.362 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 0.000002049 0.000063757 -0.000029757 2 1 -0.000008107 -0.000016266 0.000001812 3 1 0.000028398 -0.000021666 0.000029558 4 6 -0.000087352 -0.000045066 0.000018414 5 1 -0.000005492 0.000006555 -0.000009363 6 1 0.000006261 0.000016915 0.000012671 7 6 -0.000089532 0.000038842 0.000041464 8 1 0.000010399 -0.000032725 -0.000013457 9 1 0.000036949 0.000003482 -0.000017738 10 6 0.000096712 -0.000078259 -0.000047898 11 1 -0.000041844 0.000000791 0.000029234 12 6 -0.000001980 0.000105323 0.000074296 13 1 0.000038792 -0.000000103 -0.000025549 14 6 0.000021331 -0.000064087 -0.000046199 15 1 0.000005945 0.000019172 -0.000027283 16 1 -0.000012528 0.000003334 0.000009795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105323 RMS 0.000040733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 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 1.500090 -0.679761 -0.254494 2 1 0 1.319749 -1.239994 -1.183553 3 1 0 2.020062 -1.238466 0.538045 4 6 0 1.495994 0.689400 -0.254291 5 1 0 2.011893 1.251073 0.538856 6 1 0 1.311794 1.248922 -1.183001 7 6 0 -0.368382 -1.419719 0.520593 8 1 0 -0.045307 -1.042305 1.503080 9 1 0 -0.241210 -2.501514 0.377725 10 6 0 -1.224421 -0.707889 -0.280555 11 1 0 -1.805338 -1.226515 -1.060420 12 6 0 -1.229614 0.699407 -0.280783 13 1 0 -1.815864 1.213530 -1.059636 14 6 0 -0.378973 1.417858 0.520152 15 1 0 -0.052645 1.043400 1.502667 16 1 0 -0.258594 2.500253 0.376035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099788 0.000000 3 H 1.100291 1.858585 0.000000 4 C 1.369167 2.148755 2.149212 0.000000 5 H 2.149294 3.106633 2.489553 1.100323 0.000000 6 H 2.148814 2.488929 3.106565 1.099771 1.858745 7 C 2.153947 2.405452 2.395375 2.919713 3.577593 8 H 2.368282 3.020009 2.288126 2.909083 3.228216 9 H 2.598194 2.542757 2.595062 3.687717 4.379993 10 C 2.724781 2.751607 3.387962 3.058392 3.870748 11 H 3.445913 3.127541 4.145952 3.901201 4.823627 12 C 3.058445 3.327990 3.871205 2.725756 3.388733 13 H 3.902353 3.983367 4.824853 3.448434 4.148290 14 C 2.920781 3.585030 3.579350 2.155438 2.396749 15 H 2.909964 3.783270 3.230097 2.368650 2.287876 16 H 3.688228 4.348899 4.381386 2.599053 2.596550 6 7 8 9 10 6 H 0.000000 7 C 3.584253 0.000000 8 H 3.782391 1.100954 0.000000 9 H 4.348961 1.098574 1.853130 0.000000 10 C 3.328048 1.371621 2.164139 2.148750 0.000000 11 H 3.982377 2.145175 3.114992 2.477979 1.102102 12 C 2.752221 2.423761 2.760129 3.414157 1.407305 13 H 3.130291 3.395045 3.845931 4.283351 2.156067 14 C 2.405818 2.837597 2.670185 3.924378 2.423780 15 H 3.019395 2.670414 2.085718 3.723905 2.760425 16 H 2.542152 3.924173 3.723633 5.001798 3.414104 11 12 13 14 15 11 H 0.000000 12 C 2.156030 0.000000 13 H 2.440068 1.102100 0.000000 14 C 3.394913 1.371590 2.145259 0.000000 15 H 3.846279 2.164320 3.115009 1.100929 0.000000 16 H 4.283062 2.148800 2.478285 1.098563 1.853142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3626111 3.8222993 2.4373429 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0941472772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.049819 0.000171 0.007129 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110700250495 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.41D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=1.00D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.74D-08 Max=1.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=1.66D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=9.64D-09 NDo= 51 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 0.010514161 0.002992983 -0.004233920 2 1 -0.000558460 -0.000039127 0.000423430 3 1 -0.000616736 -0.000055057 0.000092532 4 6 0.010423588 -0.002894511 -0.004171613 5 1 -0.000647313 0.000035744 0.000053523 6 1 -0.000544821 0.000036660 0.000435317 7 6 -0.010557919 -0.003563675 0.003701084 8 1 0.000626465 0.000047705 -0.000744624 9 1 -0.000309144 -0.000169979 0.000196422 10 6 0.000666808 -0.002781089 0.000845457 11 1 0.000278316 0.000179860 -0.000284130 12 6 0.000547067 0.002811694 0.000965568 13 1 0.000358689 -0.000176584 -0.000338705 14 6 -0.010442871 0.003458609 0.003594982 15 1 0.000623731 -0.000057950 -0.000760235 16 1 -0.000361563 0.000174718 0.000224911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010557919 RMS 0.003434677 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 = 0.000017071 at pt 1 Maximum DWI gradient std dev = 0.027747096 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.24941 # 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 1.516245 -0.674343 -0.260921 2 1 0 1.309561 -1.242703 -1.179220 3 1 0 2.011091 -1.241142 0.541592 4 6 0 1.511980 0.684123 -0.260660 5 1 0 2.002720 1.253760 0.542333 6 1 0 1.301641 1.251597 -1.178653 7 6 0 -0.384891 -1.425231 0.525702 8 1 0 -0.032897 -1.039728 1.494561 9 1 0 -0.247964 -2.505351 0.381498 10 6 0 -1.223275 -0.712256 -0.279004 11 1 0 -1.800797 -1.223819 -1.066184 12 6 0 -1.228561 0.703806 -0.279151 13 1 0 -1.810243 1.210874 -1.066192 14 6 0 -0.395327 1.423201 0.525144 15 1 0 -0.040195 1.040710 1.494033 16 1 0 -0.265960 2.504143 0.380221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099557 0.000000 3 H 1.100073 1.858317 0.000000 4 C 1.358473 2.144152 2.144614 0.000000 5 H 2.144634 3.110714 2.494916 1.100050 0.000000 6 H 2.144185 2.494312 3.110677 1.099536 1.858308 7 C 2.190189 2.410652 2.403096 2.943783 3.588587 8 H 2.369613 2.998750 2.264201 2.905014 3.211006 9 H 2.622542 2.540867 2.593682 3.698989 4.384332 10 C 2.739843 2.739895 3.378495 3.071129 3.866118 11 H 3.457331 3.112469 4.137117 3.906866 4.815856 12 C 3.071415 3.322813 3.866754 2.740674 3.379122 13 H 3.907432 3.970642 4.816632 3.458831 4.138584 14 C 2.944775 3.594238 3.590243 2.191243 2.404088 15 H 2.905817 3.765912 3.212751 2.369672 2.263763 16 H 3.700012 4.353502 4.386133 2.623789 2.595505 6 7 8 9 10 6 H 0.000000 7 C 3.593691 0.000000 8 H 3.765266 1.100545 0.000000 9 H 4.353160 1.098273 1.852893 0.000000 10 C 3.322843 1.363368 2.160966 2.145386 0.000000 11 H 3.970573 2.139967 3.117174 2.479798 1.102216 12 C 2.740638 2.427419 2.759633 3.420046 1.416072 13 H 3.114181 3.393347 3.844688 4.283322 2.159312 14 C 2.410823 2.848451 2.671543 3.933938 2.427413 15 H 2.998039 2.671581 2.080451 3.722291 2.759752 16 H 2.540931 3.933864 3.722243 5.009526 3.419979 11 12 13 14 15 11 H 0.000000 12 C 2.159309 0.000000 13 H 2.434711 1.102228 0.000000 14 C 3.393285 1.363341 2.139958 0.000000 15 H 3.844804 2.160995 3.117174 1.100529 0.000000 16 H 4.283166 2.145363 2.479811 1.098260 1.852885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3438635 3.7825024 2.4179583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9492297568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000358 -0.000001 -0.000122 Rot= 1.000000 -0.000001 0.000034 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108368783149 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.83D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=6.61D-08 Max=7.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.48D-09 NDo= 51 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 0.016641194 0.004050460 -0.006629909 2 1 -0.000728685 -0.000096387 0.000484822 3 1 -0.000735324 -0.000119253 0.000127744 4 6 0.016591546 -0.003916035 -0.006600120 5 1 -0.000737920 0.000116503 0.000127850 6 1 -0.000734842 0.000093879 0.000483312 7 6 -0.016300417 -0.005978951 0.005835189 8 1 0.000875675 0.000106389 -0.000910307 9 1 -0.000739229 -0.000370859 0.000414836 10 6 0.000579647 -0.003594612 0.001179914 11 1 0.000419718 0.000256724 -0.000490162 12 6 0.000567357 0.003602715 0.001162829 13 1 0.000438557 -0.000256367 -0.000496715 14 6 -0.016269057 0.005840252 0.005801084 15 1 0.000878442 -0.000103858 -0.000911579 16 1 -0.000746660 0.000369400 0.000421212 ------------------------------------------------------------------- Cartesian Forces: Max 0.016641194 RMS 0.005356758 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 = 0.000017270 at pt 67 Maximum DWI gradient std dev = 0.020410994 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # 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 1.532864 -0.670162 -0.267504 2 1 0 1.301503 -1.244915 -1.175617 3 1 0 2.004467 -1.243509 0.543961 4 6 0 1.528565 0.680074 -0.267218 5 1 0 1.996068 1.256098 0.544698 6 1 0 1.293509 1.253767 -1.175039 7 6 0 -0.401207 -1.431242 0.531312 8 1 0 -0.022554 -1.038067 1.486577 9 1 0 -0.258116 -2.510258 0.386900 10 6 0 -1.222720 -0.715838 -0.277809 11 1 0 -1.796381 -1.221041 -1.072090 12 6 0 -1.228014 0.707393 -0.277971 13 1 0 -1.805698 1.208126 -1.072172 14 6 0 -0.411624 1.429080 0.530726 15 1 0 -0.029825 1.039094 1.486032 16 1 0 -0.276180 2.508990 0.385674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099336 0.000000 3 H 1.099823 1.857717 0.000000 4 C 1.350243 2.140637 2.141184 0.000000 5 H 2.141193 3.113996 2.499621 1.099805 0.000000 6 H 2.140658 2.498695 3.113970 1.099324 1.857711 7 C 2.226652 2.418170 2.413021 2.969735 3.601237 8 H 2.373074 2.980468 2.244892 2.904096 3.197681 9 H 2.649869 2.544595 2.597807 3.714609 4.392230 10 C 2.755982 2.730876 3.371718 3.085166 3.863373 11 H 3.469107 3.099706 4.130203 3.913735 4.809667 12 C 3.085485 3.318995 3.864003 2.756734 3.372323 13 H 3.914263 3.960152 4.810380 3.470460 4.131585 14 C 2.970694 3.605088 3.602832 2.227568 2.413938 15 H 2.904900 3.751467 3.199393 2.373048 2.244425 16 H 3.715682 4.361022 4.394047 2.651095 2.599641 6 7 8 9 10 6 H 0.000000 7 C 3.604577 0.000000 8 H 3.750830 1.100225 0.000000 9 H 4.360629 1.098001 1.852600 0.000000 10 C 3.319003 1.356969 2.158076 2.142952 0.000000 11 H 3.960139 2.135789 3.118769 2.481329 1.102361 12 C 2.731544 2.431524 2.759238 3.425790 1.423241 13 H 3.101250 3.392642 3.843460 4.283723 2.161599 14 C 2.418233 2.860341 2.674293 3.944951 2.431518 15 H 2.979698 2.674318 2.077174 3.722649 2.759334 16 H 2.544668 3.944905 3.722624 5.019281 3.425736 11 12 13 14 15 11 H 0.000000 12 C 2.161603 0.000000 13 H 2.429185 1.102364 0.000000 14 C 3.392597 1.356951 2.135777 0.000000 15 H 3.843556 2.158099 3.118767 1.100213 0.000000 16 H 4.283599 2.142934 2.481328 1.097994 1.852585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3221181 3.7389416 2.3965611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7674234607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000410 -0.000001 -0.000107 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105381935214 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.08D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.69D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.11D-08 NDo= 51 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 0.019270485 0.003471030 -0.007632203 2 1 -0.000604294 -0.000104493 0.000420807 3 1 -0.000527281 -0.000133849 0.000060757 4 6 0.019225421 -0.003317905 -0.007605497 5 1 -0.000528606 0.000132168 0.000060477 6 1 -0.000610094 0.000101621 0.000422293 7 6 -0.018329286 -0.007201882 0.006995563 8 1 0.000797287 0.000017898 -0.000884695 9 1 -0.001157997 -0.000531712 0.000609490 10 6 0.000166555 -0.003356463 0.000971695 11 1 0.000400684 0.000285604 -0.000529080 12 6 0.000163182 0.003359014 0.000955472 13 1 0.000412131 -0.000282858 -0.000535688 14 6 -0.018312616 0.007053028 0.006962899 15 1 0.000798855 -0.000015346 -0.000886087 16 1 -0.001164426 0.000524145 0.000613795 ------------------------------------------------------------------- Cartesian Forces: Max 0.019270485 RMS 0.006097376 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 = 0.000012530 at pt 45 Maximum DWI gradient std dev = 0.012451843 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74808 # 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 1.549843 -0.667113 -0.274188 2 1 0 1.296056 -1.246736 -1.172921 3 1 0 2.000971 -1.245519 0.544957 4 6 0 1.545510 0.677158 -0.273881 5 1 0 1.992556 1.258101 0.545688 6 1 0 1.287998 1.255566 -1.172328 7 6 0 -0.417319 -1.437617 0.537325 8 1 0 -0.014584 -1.037808 1.479562 9 1 0 -0.271885 -2.516225 0.393864 10 6 0 -1.222640 -0.718703 -0.276972 11 1 0 -1.792749 -1.218252 -1.077583 12 6 0 -1.227935 0.710259 -0.277148 13 1 0 -1.801966 1.205363 -1.077722 14 6 0 -0.427726 1.435325 0.536713 15 1 0 -0.021840 1.038864 1.479002 16 1 0 -0.290008 2.514864 0.392674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099132 0.000000 3 H 1.099577 1.856882 0.000000 4 C 1.344278 2.138193 2.138838 0.000000 5 H 2.138840 3.116558 2.503634 1.099562 0.000000 6 H 2.138203 2.502315 3.116541 1.099124 1.856875 7 C 2.263174 2.428380 2.425919 2.997169 3.615862 8 H 2.379178 2.965989 2.231388 2.906813 3.189345 9 H 2.680337 2.554380 2.608333 3.734502 4.404121 10 C 2.772965 2.724954 3.368200 3.100176 3.862901 11 H 3.481683 3.090407 4.126220 3.922051 4.805815 12 C 3.100518 3.317042 3.863517 2.773644 3.368791 13 H 3.922558 3.952163 4.806479 3.482924 4.127546 14 C 2.998097 3.617696 3.617398 2.263966 2.426779 15 H 2.907614 3.740790 3.191020 2.379078 2.230903 16 H 3.735604 4.372222 4.405935 2.681527 2.610166 6 7 8 9 10 6 H 0.000000 7 C 3.617216 0.000000 8 H 3.740161 1.099933 0.000000 9 H 4.371796 1.097783 1.852205 0.000000 10 C 3.317032 1.352205 2.155606 2.141272 0.000000 11 H 3.952183 2.132570 3.119843 2.482523 1.102521 12 C 2.725550 2.435946 2.759346 3.431397 1.428971 13 H 3.091820 3.392782 3.842688 4.284499 2.163064 14 C 2.428342 2.872961 2.678812 3.957201 2.435940 15 H 2.965162 2.678828 2.076684 3.725414 2.759421 16 H 2.554441 3.957176 3.725408 5.031123 3.431353 11 12 13 14 15 11 H 0.000000 12 C 2.163068 0.000000 13 H 2.423632 1.102524 0.000000 14 C 3.392743 1.352193 2.132562 0.000000 15 H 3.842762 2.155623 3.119842 1.099925 0.000000 16 H 4.284395 2.141255 2.482514 1.097779 1.852188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2979149 3.6921844 2.3734438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5496946669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000453 -0.000001 -0.000080 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102228645892 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.05D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.36D-08 NDo= 51 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 0.019534964 0.002449003 -0.007687203 2 1 -0.000340368 -0.000084822 0.000298744 3 1 -0.000191275 -0.000119520 -0.000049686 4 6 0.019496437 -0.002296608 -0.007664665 5 1 -0.000192129 0.000119860 -0.000049729 6 1 -0.000345978 0.000083841 0.000300404 7 6 -0.018081886 -0.007450636 0.007252199 8 1 0.000571410 -0.000109093 -0.000742007 9 1 -0.001517362 -0.000630933 0.000758490 10 6 -0.000274589 -0.002662289 0.000665997 11 1 0.000316158 0.000278747 -0.000484647 12 6 -0.000271469 0.002660782 0.000648665 13 1 0.000324364 -0.000276455 -0.000488838 14 6 -0.018077819 0.007307139 0.007224342 15 1 0.000572011 0.000110654 -0.000743149 16 1 -0.001522470 0.000620331 0.000761083 ------------------------------------------------------------------- Cartesian Forces: Max 0.019534964 RMS 0.006095047 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= -0.0027782968 Current lowest Hessian eigenvalue = 0.0001580147 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007655 at pt 34 Maximum DWI gradient std dev = 0.009333341 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.99742 # 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 1.567012 -0.664965 -0.280894 2 1 0 1.293487 -1.248184 -1.171247 3 1 0 2.000868 -1.247186 0.544539 4 6 0 1.562650 0.675143 -0.280569 5 1 0 1.992441 1.259781 0.545268 6 1 0 1.285369 1.257012 -1.170637 7 6 0 -0.433160 -1.444151 0.543547 8 1 0 -0.009048 -1.038999 1.473731 9 1 0 -0.289489 -2.523136 0.402389 10 6 0 -1.222946 -0.720943 -0.276396 11 1 0 -1.790003 -1.215507 -1.082498 12 6 0 -1.228237 0.712497 -0.276588 13 1 0 -1.799146 1.202638 -1.082676 14 6 0 -0.443568 1.441734 0.542912 15 1 0 -0.016299 1.040072 1.473158 16 1 0 -0.307662 2.521652 0.401221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098949 0.000000 3 H 1.099342 1.855885 0.000000 4 C 1.340115 2.136572 2.137332 0.000000 5 H 2.137330 3.118469 2.506981 1.099331 0.000000 6 H 2.136576 2.505209 3.118457 1.098943 1.855880 7 C 2.299461 2.441358 2.441984 3.025530 3.632463 8 H 2.388007 2.955717 2.224073 2.913089 3.186281 9 H 2.714088 2.570535 2.625641 3.758436 4.420189 10 C 2.790523 2.722348 3.368062 3.115865 3.864856 11 H 3.495028 3.084941 4.125404 3.931657 4.804535 12 C 3.116222 3.317194 3.865453 2.791140 3.368640 13 H 3.932151 3.946993 4.805161 3.496183 4.126693 14 C 3.026428 3.631991 3.633946 2.300150 2.442795 15 H 2.913885 3.734238 3.187922 2.387846 2.223575 16 H 3.759549 4.387254 4.421990 2.715234 2.627459 6 7 8 9 10 6 H 0.000000 7 C 3.631535 0.000000 8 H 3.733612 1.099664 0.000000 9 H 4.386810 1.097623 1.851778 0.000000 10 C 3.317170 1.348739 2.153521 2.140091 0.000000 11 H 3.947028 2.130100 3.120459 2.483209 1.102701 12 C 2.722873 2.440471 2.760032 3.436797 1.433449 13 H 3.086248 3.393525 3.842474 4.285543 2.163853 14 C 2.441228 2.885904 2.685008 3.970350 2.440465 15 H 2.954835 2.685017 2.079084 3.730634 2.760092 16 H 2.570564 3.970340 3.730642 5.044821 3.436762 11 12 13 14 15 11 H 0.000000 12 C 2.163855 0.000000 13 H 2.418162 1.102703 0.000000 14 C 3.393491 1.348731 2.130093 0.000000 15 H 3.842531 2.153534 3.120458 1.099658 0.000000 16 H 4.285454 2.140077 2.483198 1.097620 1.851761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2722592 3.6430389 2.3490788 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3018342634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000489 -0.000002 -0.000043 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991837498813E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=3.33D-08 NDo= 51 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 0.018428080 0.001568711 -0.007188344 2 1 -0.000060489 -0.000059210 0.000167798 3 1 0.000138820 -0.000095839 -0.000152631 4 6 0.018397099 -0.001426925 -0.007170986 5 1 0.000138194 0.000098110 -0.000152529 6 1 -0.000065356 0.000060022 0.000169485 7 6 -0.016677824 -0.007030616 0.006869589 8 1 0.000330051 -0.000224545 -0.000563444 9 1 -0.001766356 -0.000662467 0.000845446 10 6 -0.000586667 -0.001939276 0.000429681 11 1 0.000210388 0.000252139 -0.000397173 12 6 -0.000579386 0.001935072 0.000413529 13 1 0.000216632 -0.000250562 -0.000400125 14 6 -0.016682406 0.006900714 0.006847237 15 1 0.000329766 0.000224893 -0.000564459 16 1 -0.001770545 0.000649781 0.000846925 ------------------------------------------------------------------- Cartesian Forces: Max 0.018428080 RMS 0.005686190 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 = 0.000004240 at pt 34 Maximum DWI gradient std dev = 0.007198361 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24677 # 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 1.584233 -0.663464 -0.287548 2 1 0 1.293776 -1.249298 -1.170593 3 1 0 2.004080 -1.248536 0.542812 4 6 0 1.579846 0.673774 -0.287208 5 1 0 1.995644 1.261165 0.543541 6 1 0 1.285602 1.258143 -1.169966 7 6 0 -0.448696 -1.450658 0.549799 8 1 0 -0.005708 -1.041563 1.469102 9 1 0 -0.310802 -2.530764 0.412315 10 6 0 -1.223550 -0.722674 -0.275987 11 1 0 -1.788229 -1.212856 -1.086689 12 6 0 -1.228834 0.714223 -0.276193 13 1 0 -1.797308 1.200001 -1.086897 14 6 0 -0.459111 1.448121 0.549146 15 1 0 -0.012964 1.042640 1.468516 16 1 0 -0.329019 2.529129 0.411160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098788 0.000000 3 H 1.099127 1.854802 0.000000 4 C 1.337245 2.135512 2.136395 0.000000 5 H 2.136390 3.119824 2.509715 1.099118 0.000000 6 H 2.135513 2.507454 3.119818 1.098785 1.854798 7 C 2.335300 2.456929 2.461100 3.054304 3.650865 8 H 2.399311 2.949543 2.222633 2.922497 3.188201 9 H 2.750960 2.592764 2.649494 3.785888 4.440230 10 C 2.808431 2.722973 3.371136 3.131968 3.869167 11 H 3.509125 3.083362 4.127730 3.942394 4.805843 12 C 3.132331 3.319477 3.869746 2.808993 3.371701 13 H 3.942877 3.944727 4.806437 3.510212 4.128990 14 C 3.055176 3.647764 3.652302 2.335904 2.461870 15 H 2.923284 3.731682 3.189809 2.399099 2.222124 16 H 3.787001 4.405896 4.442009 2.752059 2.651286 6 7 8 9 10 6 H 0.000000 7 C 3.647325 0.000000 8 H 3.731060 1.099416 0.000000 9 H 4.405444 1.097518 1.851378 0.000000 10 C 3.319439 1.346210 2.151781 2.139173 0.000000 11 H 3.944769 2.128143 3.120703 2.483282 1.102896 12 C 2.723429 2.444911 2.761318 3.441914 1.436907 13 H 3.084577 3.394631 3.842859 4.286718 2.164128 14 C 2.456717 2.898798 2.692660 3.983999 2.444905 15 H 2.948611 2.692664 2.084215 3.738113 2.761366 16 H 2.592753 3.983999 3.738130 5.059927 3.441886 11 12 13 14 15 11 H 0.000000 12 C 2.164130 0.000000 13 H 2.412874 1.102897 0.000000 14 C 3.394600 1.346204 2.128138 0.000000 15 H 3.842903 2.151792 3.120702 1.099411 0.000000 16 H 4.286642 2.139160 2.483270 1.097517 1.851363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2461640 3.5923435 2.3239380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0313977442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000518 -0.000002 -0.000002 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963821963331E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 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 0.016657570 0.000969892 -0.006418405 2 1 0.000167000 -0.000037048 0.000057594 3 1 0.000392924 -0.000072069 -0.000223127 4 6 0.016634765 -0.000843243 -0.006406070 5 1 0.000392494 0.000075775 -0.000222984 6 1 0.000163066 0.000039229 0.000059132 7 6 -0.014802269 -0.006250632 0.006134643 8 1 0.000140024 -0.000304400 -0.000402169 9 1 -0.001885588 -0.000632894 0.000869048 10 6 -0.000763109 -0.001347687 0.000289290 11 1 0.000107089 0.000216827 -0.000297165 12 6 -0.000753844 0.001341958 0.000275123 13 1 0.000112048 -0.000216014 -0.000299403 14 6 -0.014812262 0.006137274 0.006117765 15 1 0.000139035 0.000303836 -0.000403058 16 1 -0.001888943 0.000619197 0.000869788 ------------------------------------------------------------------- Cartesian Forces: Max 0.016657570 RMS 0.005090957 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 = 0.000002101 at pt 34 Maximum DWI gradient std dev = 0.005662072 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49614 # 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 1.601426 -0.662395 -0.294093 2 1 0 1.296664 -1.250134 -1.170861 3 1 0 2.010275 -1.249602 0.539986 4 6 0 1.597020 0.672835 -0.293742 5 1 0 2.001834 1.262284 0.540716 6 1 0 1.288442 1.259013 -1.170218 7 6 0 -0.463922 -1.457000 0.555951 8 1 0 -0.004123 -1.045309 1.465516 9 1 0 -0.335399 -2.538819 0.423373 10 6 0 -1.224396 -0.724005 -0.275668 11 1 0 -1.787488 -1.210333 -1.090066 12 6 0 -1.229670 0.715548 -0.275889 13 1 0 -1.796509 1.197484 -1.090300 14 6 0 -0.474350 1.454347 0.555283 15 1 0 -0.011392 1.046381 1.464919 16 1 0 -0.353657 2.537008 0.422224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098653 0.000000 3 H 1.098936 1.853710 0.000000 4 C 1.335237 2.134798 2.135802 0.000000 5 H 2.135795 3.120738 2.511900 1.098929 0.000000 6 H 2.134798 2.509160 3.120736 1.098651 1.853708 7 C 2.370577 2.474740 2.482926 3.083125 3.670789 8 H 2.412599 2.946945 2.226239 2.934393 3.194386 9 H 2.790523 2.620291 2.679154 3.816179 4.463722 10 C 2.826553 2.726523 3.377076 3.148313 3.875614 11 H 3.523995 3.085466 4.132991 3.954155 4.809598 12 C 3.148676 3.323740 3.876173 2.827069 3.377630 13 H 3.954624 3.945256 4.810163 3.525024 4.134225 14 C 3.083972 3.664735 3.672185 2.371113 2.483664 15 H 2.935169 3.732603 3.195963 2.412346 2.225723 16 H 3.817282 4.427632 4.465475 2.791575 2.680914 6 7 8 9 10 6 H 0.000000 7 C 3.664310 0.000000 8 H 3.731985 1.099187 0.000000 9 H 4.427180 1.097465 1.851048 0.000000 10 C 3.323692 1.344318 2.150354 2.138346 0.000000 11 H 3.945305 2.126509 3.120676 2.482727 1.103100 12 C 2.726915 2.449141 2.763164 3.446679 1.439563 13 H 3.086599 3.395911 3.843821 4.287891 2.164038 14 C 2.474458 2.911365 2.701465 3.997760 2.449135 15 H 2.945968 2.701466 2.091702 3.747460 2.763202 16 H 2.620235 3.997767 3.747483 5.075861 3.446657 11 12 13 14 15 11 H 0.000000 12 C 2.164038 0.000000 13 H 2.407834 1.103101 0.000000 14 C 3.395883 1.344314 2.126505 0.000000 15 H 3.843854 2.150364 3.120676 1.099184 0.000000 16 H 4.287826 2.138335 2.482715 1.097464 1.851035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2204544 3.5407843 2.2983977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7456953776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000538 -0.000002 0.000038 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938788420252E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.02D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 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 0.014671538 0.000604006 -0.005558728 2 1 0.000319436 -0.000020899 -0.000020551 3 1 0.000552386 -0.000051404 -0.000257055 4 6 0.014656338 -0.000493636 -0.005550606 5 1 0.000552183 0.000055949 -0.000256954 6 1 0.000316458 0.000023921 -0.000019262 7 6 -0.012833048 -0.005343237 0.005271356 8 1 0.000017536 -0.000344259 -0.000281116 9 1 -0.001881782 -0.000558161 0.000839026 10 6 -0.000852891 -0.000911850 0.000218784 11 1 0.000017622 0.000180242 -0.000203335 12 6 -0.000843268 0.000905348 0.000206895 13 1 0.000021673 -0.000180113 -0.000205140 14 6 -0.012845883 0.005246440 0.005259233 15 1 0.000016047 0.000343203 -0.000281853 16 1 -0.001884346 0.000544451 0.000839305 ------------------------------------------------------------------- Cartesian Forces: Max 0.014671538 RMS 0.004442668 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 = 0.000000820 at pt 34 Maximum DWI gradient std dev = 0.004647665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74554 # 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 1.618576 -0.661604 -0.300493 2 1 0 1.301771 -1.250750 -1.171892 3 1 0 2.019008 -1.250418 0.536316 4 6 0 1.614156 0.672173 -0.300134 5 1 0 2.010564 1.263169 0.537046 6 1 0 1.293508 1.259677 -1.171234 7 6 0 -0.478861 -1.463090 0.561926 8 1 0 -0.003795 -1.049990 1.462712 9 1 0 -0.362638 -2.546991 0.435231 10 6 0 -1.225469 -0.725029 -0.275386 11 1 0 -1.787820 -1.207955 -1.092598 12 6 0 -1.230733 0.716564 -0.275621 13 1 0 -1.796787 1.195103 -1.092858 14 6 0 -0.489305 1.460325 0.561245 15 1 0 -0.011086 1.051050 1.462105 16 1 0 -0.380933 2.544985 0.434084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098542 0.000000 3 H 1.098771 1.852675 0.000000 4 C 1.333784 2.134287 2.135394 0.000000 5 H 2.135387 3.121321 2.513601 1.098766 0.000000 6 H 2.134286 2.510441 3.121323 1.098541 1.852674 7 C 2.405283 2.494366 2.507036 3.111787 3.691930 8 H 2.427308 2.947193 2.233856 2.948090 3.203936 9 H 2.832169 2.652045 2.713587 3.848570 4.489964 10 C 2.844863 2.732590 3.385487 3.164847 3.883927 11 H 3.539698 3.090904 4.140906 3.966903 4.815590 12 C 3.165205 3.329745 3.884466 2.845341 3.386032 13 H 3.967354 3.948354 4.816126 3.540677 4.142117 14 C 3.112610 3.682615 3.693289 2.405766 2.507749 15 H 2.948852 3.736284 3.205483 2.427024 2.233338 16 H 3.849656 4.451770 4.491687 2.833175 2.715311 6 7 8 9 10 6 H 0.000000 7 C 3.682200 0.000000 8 H 3.735670 1.098979 0.000000 9 H 4.451323 1.097452 1.850811 0.000000 10 C 3.329692 1.342852 2.149203 2.137523 0.000000 11 H 3.948414 2.125069 3.120466 2.481618 1.103309 12 C 2.732926 2.453098 2.765482 3.451042 1.441602 13 H 3.091962 3.397239 3.845282 4.288952 2.163694 14 C 2.494026 2.923435 2.711096 4.011298 2.453093 15 H 2.946178 2.711095 2.101052 3.758185 2.765512 16 H 2.651945 4.011309 3.758211 5.092009 3.451026 11 12 13 14 15 11 H 0.000000 12 C 2.163693 0.000000 13 H 2.403075 1.103310 0.000000 14 C 3.397213 1.342848 2.125066 0.000000 15 H 3.845307 2.149211 3.120466 1.098976 0.000000 16 H 4.288897 2.137513 2.481606 1.097452 1.850799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1957116 3.4888091 2.2727001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4506062775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000547 -0.000002 0.000072 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916854582778E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 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 0.012723186 0.000388397 -0.004713976 2 1 0.000402246 -0.000010144 -0.000067383 3 1 0.000629084 -0.000034553 -0.000261511 4 6 0.012714226 -0.000293598 -0.004709040 5 1 0.000629122 0.000039429 -0.000261489 6 1 0.000400152 0.000013550 -0.000066382 7 6 -0.010958596 -0.004447320 0.004415741 8 1 -0.000049186 -0.000350447 -0.000201145 9 1 -0.001778509 -0.000457908 0.000770392 10 6 -0.000906693 -0.000608533 0.000189967 11 1 -0.000053487 0.000146705 -0.000125034 12 6 -0.000897734 0.000601599 0.000180349 13 1 -0.000050126 -0.000147119 -0.000126540 14 6 -0.010972367 0.004365734 0.004407350 15 1 -0.000050979 0.000349229 -0.000201703 16 1 -0.001780337 0.000444980 0.000770405 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723186 RMS 0.003814555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 34 Maximum DWI gradient std dev = 0.004178140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99496 # 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 1.635724 -0.660990 -0.306730 2 1 0 1.308699 -1.251200 -1.173508 3 1 0 2.029847 -1.251014 0.532039 4 6 0 1.631296 0.671686 -0.306365 5 1 0 2.021406 1.263847 0.532768 6 1 0 1.300404 1.260185 -1.172837 7 6 0 -0.493546 -1.468881 0.567683 8 1 0 -0.004307 -1.055346 1.460417 9 1 0 -0.391757 -2.554993 0.447543 10 6 0 -1.226806 -0.725821 -0.275100 11 1 0 -1.789248 -1.205720 -1.094311 12 6 0 -1.232058 0.717345 -0.275348 13 1 0 -1.798163 1.192857 -1.094595 14 6 0 -0.504010 1.466007 0.566992 15 1 0 -0.011627 1.056391 1.459801 16 1 0 -0.410087 2.552777 0.446394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098452 0.000000 3 H 1.098633 1.851741 0.000000 4 C 1.332683 2.133891 2.135073 0.000000 5 H 2.135065 3.121664 2.514875 1.098629 0.000000 6 H 2.133892 2.511398 3.121668 1.098451 1.851742 7 C 2.439483 2.515397 2.533031 3.140213 3.714028 8 H 2.442954 2.949560 2.244539 2.962998 3.216007 9 H 2.875214 2.686864 2.751666 3.882342 4.518203 10 C 2.863438 2.740793 3.396040 3.181627 3.893881 11 H 3.556325 3.099293 4.151211 3.980657 4.823612 12 C 3.181975 3.337260 3.894398 2.863886 3.396578 13 H 3.981087 3.953761 4.824116 3.557262 4.152403 14 C 3.141014 3.701144 3.715354 2.439924 2.533726 15 H 2.963746 3.741998 3.217526 2.442649 2.244025 16 H 3.883405 4.477560 4.519893 2.876177 2.753353 6 7 8 9 10 6 H 0.000000 7 C 3.700739 0.000000 8 H 3.741388 1.098790 0.000000 9 H 4.477123 1.097468 1.850668 0.000000 10 C 3.337206 1.341675 2.148281 2.136678 0.000000 11 H 3.953834 2.123752 3.120139 2.480088 1.103517 12 C 2.741081 2.456763 2.768156 3.454978 1.443176 13 H 3.100285 3.398535 3.847132 4.289819 2.163179 14 C 2.515011 2.934906 2.721237 4.024339 2.456758 15 H 2.948515 2.721234 2.111750 3.769782 2.768180 16 H 2.686724 4.024352 3.769808 5.107803 3.454966 11 12 13 14 15 11 H 0.000000 12 C 2.163179 0.000000 13 H 2.398593 1.103518 0.000000 14 C 3.398512 1.341672 2.123750 0.000000 15 H 3.847151 2.148289 3.120140 1.098787 0.000000 16 H 4.289773 2.136670 2.480077 1.097468 1.850658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723147 3.4366236 2.2469606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1501945334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000542 -0.000002 0.000097 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897912751266E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.86D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.84D-06 Max=4.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 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 0.010936604 0.000259775 -0.003936768 2 1 0.000432770 -0.000003297 -0.000089490 3 1 0.000646379 -0.000021505 -0.000246958 4 6 0.010932293 -0.000178990 -0.003934048 5 1 0.000646637 0.000026352 -0.000247014 6 1 0.000431429 0.000006766 -0.000088767 7 6 -0.009258352 -0.003627795 0.003632189 8 1 -0.000080616 -0.000332856 -0.000152093 9 1 -0.001606456 -0.000350494 0.000678404 10 6 -0.000959254 -0.000404673 0.000185703 11 1 -0.000105423 0.000118071 -0.000065186 12 6 -0.000951469 0.000397372 0.000178157 13 1 -0.000102631 -0.000118869 -0.000066453 14 6 -0.009271735 0.003559601 0.003626513 15 1 -0.000082536 0.000331659 -0.000152468 16 1 -0.001607639 0.000338884 0.000678281 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936604 RMS 0.003241273 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004262720 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24440 # 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 1.652952 -0.660490 -0.312792 2 1 0 1.317115 -1.251522 -1.175540 3 1 0 2.042459 -1.251420 0.527347 4 6 0 1.648521 0.671313 -0.312424 5 1 0 2.034025 1.264346 0.528074 6 1 0 1.308797 1.260576 -1.174859 7 6 0 -0.508011 -1.474336 0.573197 8 1 0 -0.005394 -1.061135 1.458412 9 1 0 -0.421956 -2.562581 0.459968 10 6 0 -1.228488 -0.726439 -0.274772 11 1 0 -1.791775 -1.203617 -1.095268 12 6 0 -1.233729 0.717951 -0.275031 13 1 0 -1.800639 1.190736 -1.095575 14 6 0 -0.518497 1.471356 0.572498 15 1 0 -0.012748 1.062162 1.457790 16 1 0 -0.440315 2.560148 0.458815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098381 0.000000 3 H 1.098520 1.850932 0.000000 4 C 1.331811 2.133564 2.134784 0.000000 5 H 2.134776 3.121835 2.515780 1.098517 0.000000 6 H 2.133565 2.512112 3.121841 1.098380 1.850933 7 C 2.473274 2.537482 2.560604 3.168401 3.736892 8 H 2.459226 2.953470 2.257608 2.978703 3.229957 9 H 2.918964 2.723625 2.792316 3.916827 4.547731 10 C 2.882446 2.750853 3.408533 3.198799 3.905353 11 H 3.573990 3.110296 4.163715 3.995478 4.833512 12 C 3.199133 3.346124 3.905846 2.882870 3.409068 13 H 3.995883 3.961238 4.833984 3.574889 4.164889 14 C 3.169179 3.720104 3.738186 2.473686 2.561288 15 H 2.979438 3.749146 3.231449 2.458909 2.257107 16 H 3.917864 4.504277 4.549386 2.919888 2.793969 6 7 8 9 10 6 H 0.000000 7 C 3.719709 0.000000 8 H 3.748541 1.098620 0.000000 9 H 4.503854 1.097499 1.850610 0.000000 10 C 3.346073 1.340704 2.147536 2.135827 0.000000 11 H 3.961330 2.122525 3.119735 2.478295 1.103723 12 C 2.751103 2.460138 2.771061 3.458481 1.444400 13 H 3.111230 3.399749 3.849244 4.290440 2.162553 14 C 2.537063 2.945710 2.731598 4.036661 2.460134 15 H 2.952404 2.731595 2.123310 3.781781 2.771081 16 H 2.723449 4.036673 3.781805 5.122763 3.458471 11 12 13 14 15 11 H 0.000000 12 C 2.162552 0.000000 13 H 2.394370 1.103724 0.000000 14 C 3.399730 1.340701 2.122523 0.000000 15 H 3.849259 2.147543 3.119736 1.098618 0.000000 16 H 4.290402 2.135819 2.478285 1.097500 1.850601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1505205 3.3842392 2.2211990 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8468745498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000522 -0.000002 0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881738961040E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.63D-08 Max=7.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 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 0.009359350 0.000179714 -0.003248009 2 1 0.000429532 0.000000969 -0.000094718 3 1 0.000627007 -0.000012016 -0.000222590 4 6 0.009358235 -0.000111113 -0.003246719 5 1 0.000627429 0.000016616 -0.000222702 6 1 0.000428791 0.000002371 -0.000094233 7 6 -0.007754405 -0.002905306 0.002941781 8 1 -0.000094333 -0.000300672 -0.000121760 9 1 -0.001395885 -0.000249950 0.000575758 10 6 -0.001027878 -0.000270123 0.000197050 11 1 -0.000139701 0.000094488 -0.000022831 12 6 -0.001021429 0.000262381 0.000191278 13 1 -0.000137403 -0.000095527 -0.000023883 14 6 -0.007766542 0.002848675 0.002937974 15 1 -0.000096232 0.000299555 -0.000121976 16 1 -0.001396537 0.000239938 0.000575579 ------------------------------------------------------------------- Cartesian Forces: Max 0.009359350 RMS 0.002735407 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004767346 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49385 # 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 1.670367 -0.660068 -0.318671 2 1 0 1.326777 -1.251748 -1.177843 3 1 0 2.056629 -1.251664 0.522378 4 6 0 1.665937 0.671017 -0.318301 5 1 0 2.048208 1.264694 0.523102 6 1 0 1.318444 1.260878 -1.177154 7 6 0 -0.522270 -1.479419 0.578438 8 1 0 -0.006951 -1.067131 1.456561 9 1 0 -0.452439 -2.569565 0.472169 10 6 0 -1.230646 -0.726929 -0.274361 11 1 0 -1.795391 -1.201639 -1.095554 12 6 0 -1.235875 0.718424 -0.274630 13 1 0 -1.804205 1.188731 -1.095884 14 6 0 -0.532777 1.476335 0.577733 15 1 0 -0.014345 1.068139 1.455933 16 1 0 -0.470825 2.566913 0.471012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098325 0.000000 3 H 1.098429 1.850253 0.000000 4 C 1.331093 2.133277 2.134499 0.000000 5 H 2.134491 3.121883 2.516372 1.098427 0.000000 6 H 2.133279 2.512641 3.121890 1.098324 1.850254 7 C 2.506750 2.560338 2.589543 3.196367 3.760395 8 H 2.475993 2.958546 2.272688 2.994970 3.245371 9 H 2.962754 2.761303 2.834574 3.951422 4.577922 10 C 2.902121 2.762631 3.422911 3.216578 3.918340 11 H 3.592816 3.123655 4.178309 4.011453 4.845214 12 C 3.216896 3.356272 3.918807 2.902527 3.423446 13 H 4.011829 3.970606 4.845652 3.593682 4.179470 14 C 3.197124 3.739309 3.761658 2.507141 2.590224 15 H 2.995692 3.757295 3.246836 2.475673 2.272208 16 H 3.952431 4.531255 4.579541 2.963644 2.836197 6 7 8 9 10 6 H 0.000000 7 C 3.738925 0.000000 8 H 3.756695 1.098469 0.000000 9 H 4.530849 1.097537 1.850620 0.000000 10 C 3.356229 1.339890 2.146918 2.134999 0.000000 11 H 3.970721 2.121379 3.119279 2.476388 1.103923 12 C 2.762852 2.463224 2.774073 3.461553 1.445362 13 H 3.124540 3.400844 3.851495 4.290787 2.161856 14 C 2.559897 2.955773 2.741907 4.048074 2.463221 15 H 2.957469 2.741904 2.135284 3.793759 2.774090 16 H 2.761098 4.048085 3.793780 5.136511 3.461546 11 12 13 14 15 11 H 0.000000 12 C 2.161855 0.000000 13 H 2.390386 1.103923 0.000000 14 C 3.400828 1.339887 2.121377 0.000000 15 H 3.851507 2.146924 3.119281 1.098468 0.000000 16 H 4.290757 2.134993 2.476379 1.097537 1.850613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1305384 3.3315427 2.1953775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5418600873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000482 -0.000002 0.000114 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868051199063E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.35D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.15D-08 Max=7.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.18D-08 NDo= 51 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 0.007998254 0.000127141 -0.002651378 2 1 0.000407293 0.000003568 -0.000089720 3 1 0.000588018 -0.000005626 -0.000194725 4 6 0.007999166 -0.000068921 -0.002650935 5 1 0.000588541 0.000009869 -0.000194864 6 1 0.000406999 -0.000000455 -0.000089421 7 6 -0.006443074 -0.002280431 0.002345344 8 1 -0.000100800 -0.000260722 -0.000100875 9 1 -0.001172304 -0.000165076 0.000471978 10 6 -0.001115728 -0.000181311 0.000218018 11 1 -0.000159530 0.000075178 0.000005073 12 6 -0.001110573 0.000173019 0.000213695 13 1 -0.000157677 -0.000076344 0.000004221 14 6 -0.006453472 0.002233688 0.002342772 15 1 -0.000102559 0.000259681 -0.000100971 16 1 -0.001172555 0.000156739 0.000471789 ------------------------------------------------------------------- Cartesian Forces: Max 0.007999166 RMS 0.002298600 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005451897 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74329 # 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 1.688078 -0.659700 -0.324348 2 1 0 1.337529 -1.251899 -1.180291 3 1 0 2.072237 -1.251778 0.517232 4 6 0 1.683652 0.670778 -0.323978 5 1 0 2.063832 1.264919 0.517952 6 1 0 1.329190 1.261112 -1.179597 7 6 0 -0.536306 -1.484081 0.583365 8 1 0 -0.008986 -1.073116 1.454792 9 1 0 -0.482442 -2.575802 0.483822 10 6 0 -1.233445 -0.727321 -0.273821 11 1 0 -1.800095 -1.199787 -1.095253 12 6 0 -1.238663 0.718795 -0.274098 13 1 0 -1.808862 1.186844 -1.095604 14 6 0 -0.546835 1.480896 0.582656 15 1 0 -0.016421 1.074103 1.454161 16 1 0 -0.500849 2.572936 0.482658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098282 0.000000 3 H 1.098358 1.849697 0.000000 4 C 1.330486 2.133017 2.134210 0.000000 5 H 2.134202 3.121845 2.516711 1.098356 0.000000 6 H 2.133020 2.513026 3.121852 1.098282 1.849699 7 C 2.539966 2.583727 2.619701 3.224112 3.784441 8 H 2.493246 2.964579 2.289635 3.011679 3.262001 9 H 3.005951 2.798979 2.877593 3.985572 4.608233 10 C 2.922742 2.776108 3.439237 3.235220 3.932932 11 H 3.612940 3.139208 4.194969 4.028693 4.858718 12 C 3.235520 3.367728 3.933373 2.923135 3.439778 13 H 4.029039 3.981761 4.859120 3.613777 4.196119 14 C 3.224847 3.758587 3.785673 2.540343 2.620384 15 H 3.012389 3.766139 3.263442 2.492929 2.289182 16 H 3.986552 4.557894 4.609815 3.006811 2.879191 6 7 8 9 10 6 H 0.000000 7 C 3.758217 0.000000 8 H 3.765547 1.098337 0.000000 9 H 4.557508 1.097572 1.850678 0.000000 10 C 3.367698 1.339200 2.146387 2.134224 0.000000 11 H 3.981904 2.120317 3.118789 2.474491 1.104114 12 C 2.776311 2.466012 2.777070 3.464201 1.446125 13 H 3.140054 3.401791 3.853764 4.290861 2.161125 14 C 2.583274 2.964996 2.751887 4.058413 2.466010 15 H 2.963498 2.751885 2.147233 3.805331 2.777084 16 H 2.798752 4.058422 3.805348 5.148771 3.464196 11 12 13 14 15 11 H 0.000000 12 C 2.161125 0.000000 13 H 2.386648 1.104114 0.000000 14 C 3.401779 1.339198 2.120315 0.000000 15 H 3.853775 2.146392 3.118791 1.098335 0.000000 16 H 4.290837 2.134219 2.474482 1.097573 1.850672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1125808 3.2783740 2.1694366 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2357110876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000424 -0.000002 0.000107 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856541550604E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.50D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.16D-07 Max=4.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.66D-08 Max=6.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=1.04D-08 NDo= 51 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 0.006840884 0.000090940 -0.002142393 2 1 0.000376047 0.000005062 -0.000079227 3 1 0.000540372 -0.000001676 -0.000167013 4 6 0.006842956 -0.000041453 -0.002142390 5 1 0.000540941 0.000005519 -0.000167156 6 1 0.000376064 -0.000002211 -0.000079062 7 6 -0.005312021 -0.001747943 0.001836691 8 1 -0.000103974 -0.000217607 -0.000084460 9 1 -0.000955069 -0.000099955 0.000373997 10 6 -0.001216133 -0.000121653 0.000242865 11 1 -0.000169179 0.000059130 0.000022441 12 6 -0.001212137 0.000112743 0.000239687 13 1 -0.000167725 -0.000060346 0.000021771 14 6 -0.005320467 0.001709603 0.001834908 15 1 -0.000105508 0.000216627 -0.000084482 16 1 -0.000955052 0.000093221 0.000373824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006842956 RMS 0.001927881 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006080358 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99272 # 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 1.706180 -0.659373 -0.329792 2 1 0 1.349269 -1.251991 -1.182771 3 1 0 2.089215 -1.251788 0.511991 4 6 0 1.701762 0.670582 -0.329422 5 1 0 2.080830 1.265050 0.512706 6 1 0 1.340932 1.261294 -1.182073 7 6 0 -0.550065 -1.488260 0.587918 8 1 0 -0.011539 -1.078865 1.453064 9 1 0 -0.511249 -2.581201 0.494619 10 6 0 -1.237076 -0.727638 -0.273105 11 1 0 -1.805921 -1.198080 -1.094422 12 6 0 -1.242285 0.719087 -0.273391 13 1 0 -1.814645 1.185095 -1.094793 14 6 0 -0.560614 1.484976 0.587205 15 1 0 -0.019016 1.079829 1.452431 16 1 0 -0.529673 2.578129 0.493450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098250 0.000000 3 H 1.098303 1.849253 0.000000 4 C 1.329963 2.132778 2.133917 0.000000 5 H 2.133910 3.121749 2.516852 1.098301 0.000000 6 H 2.132781 2.513299 3.121756 1.098250 1.849254 7 C 2.572915 2.607419 2.650940 3.251590 3.808935 8 H 2.510998 2.971430 2.308395 3.028733 3.279668 9 H 3.047961 2.835835 2.920625 4.018775 4.638194 10 C 2.944594 2.791347 3.457647 3.254990 3.949279 11 H 3.634518 3.156887 4.213731 4.047340 4.874085 12 C 3.255270 3.380573 3.949691 2.944980 3.458196 13 H 4.047654 3.994682 4.874451 3.635332 4.214875 14 C 3.252303 3.777758 3.810135 2.573284 2.651631 15 H 3.029430 3.775431 3.281082 2.510689 2.307974 16 H 4.019725 4.583662 4.639740 3.048796 2.922204 6 7 8 9 10 6 H 0.000000 7 C 3.777405 0.000000 8 H 3.774847 1.098222 0.000000 9 H 4.583300 1.097602 1.850767 0.000000 10 C 3.380562 1.338616 2.145918 2.133523 0.000000 11 H 3.994857 2.119351 3.118285 2.472701 1.104292 12 C 2.791541 2.468482 2.779930 3.466432 1.446734 13 H 3.157703 3.402574 3.855941 4.290694 2.160395 14 C 2.606963 2.973255 2.761246 4.067530 2.468481 15 H 2.970354 2.761245 2.158707 3.816128 2.779943 16 H 2.835594 4.067538 3.816141 5.159363 3.466428 11 12 13 14 15 11 H 0.000000 12 C 2.160395 0.000000 13 H 2.383191 1.104293 0.000000 14 C 3.402565 1.338614 2.119349 0.000000 15 H 3.855951 2.145922 3.118287 1.098221 0.000000 16 H 4.290676 2.133518 2.472693 1.097602 1.850762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968810 3.2246099 2.1433284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9288713089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000345 -0.000001 0.000090 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846895110693E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.81D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.06D-07 Max=3.84D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.57D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-09 NDo= 51 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 0.005867170 0.000065194 -0.001713467 2 1 0.000341882 0.000005787 -0.000066289 3 1 0.000490555 0.000000556 -0.000141307 4 6 0.005869822 -0.000022987 -0.001713653 5 1 0.000491124 0.000002885 -0.000141437 6 1 0.000342095 -0.000003203 -0.000066211 7 6 -0.004347693 -0.001302802 0.001408316 8 1 -0.000103974 -0.000174602 -0.000071064 9 1 -0.000757712 -0.000054837 0.000286796 10 6 -0.001317182 -0.000080443 0.000266080 11 1 -0.000173020 0.000045574 0.000033163 12 6 -0.001314174 0.000070916 0.000263790 13 1 -0.000171918 -0.000046800 0.000032654 14 6 -0.004354195 0.001271549 0.001407029 15 1 -0.000105237 0.000173679 -0.000071050 16 1 -0.000757543 0.000049535 0.000286649 ------------------------------------------------------------------- Cartesian Forces: Max 0.005869822 RMS 0.001618573 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006460568 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.24212 # 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 1.724733 -0.659079 -0.334955 2 1 0 1.361918 -1.252037 -1.185173 3 1 0 2.107501 -1.251721 0.506736 4 6 0 1.720325 0.670421 -0.334586 5 1 0 2.099140 1.265110 0.507446 6 1 0 1.353589 1.261437 -1.184474 7 6 0 -0.563454 -1.491894 0.592020 8 1 0 -0.014599 -1.084149 1.451312 9 1 0 -0.538240 -2.585716 0.504307 10 6 0 -1.241724 -0.727898 -0.272175 11 1 0 -1.812962 -1.196551 -1.093069 12 6 0 -1.246924 0.719313 -0.272467 13 1 0 -1.821648 1.183516 -1.093458 14 6 0 -0.574021 1.488514 0.591303 15 1 0 -0.022115 1.085085 1.450677 16 1 0 -0.556677 2.582453 0.503131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098229 0.000000 3 H 1.098261 1.848905 0.000000 4 C 1.329507 2.132557 2.133625 0.000000 5 H 2.133618 3.121617 2.516845 1.098260 0.000000 6 H 2.132560 2.513488 3.121623 1.098228 1.848906 7 C 2.605506 2.631161 2.683087 3.278696 3.833749 8 H 2.529171 2.978933 2.328865 3.045965 3.298150 9 H 3.088258 2.871175 2.963021 4.050590 4.667403 10 C 2.967919 2.808423 3.478275 3.276114 3.967526 11 H 3.657718 3.176701 4.234672 4.067554 4.891418 12 C 3.276372 3.394895 3.967908 2.968302 3.478837 13 H 4.067837 4.009417 4.891749 3.658514 4.235815 14 C 3.279387 3.796623 3.834918 2.605872 2.683791 15 H 3.046649 3.784891 3.299538 2.528875 2.328480 16 H 4.051512 4.608112 4.668913 3.089074 2.964587 6 7 8 9 10 6 H 0.000000 7 C 3.796290 0.000000 8 H 3.784320 1.098126 0.000000 9 H 4.607774 1.097623 1.850871 0.000000 10 C 3.394906 1.338122 2.145496 2.132910 0.000000 11 H 4.009626 2.118495 3.117790 2.471095 1.104453 12 C 2.808616 2.470608 2.782536 3.468260 1.447220 13 H 3.177497 3.403190 3.857924 4.290350 2.159703 14 C 2.630709 2.980426 2.769686 4.075316 2.470607 15 H 2.977866 2.769686 2.169247 3.825805 2.782547 16 H 2.870926 4.075322 3.825815 5.168202 3.468257 11 12 13 14 15 11 H 0.000000 12 C 2.159704 0.000000 13 H 2.380082 1.104454 0.000000 14 C 3.403183 1.338120 2.118493 0.000000 15 H 3.857932 2.145500 3.117792 1.098125 0.000000 16 H 4.290335 2.132905 2.471087 1.097624 1.850867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836760 3.1702446 2.1170450 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6221054157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000251 -0.000001 0.000069 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838803184864E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.99D-07 Max=3.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.50D-08 Max=6.03D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.19D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 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 0.005055323 0.000046587 -0.001356408 2 1 0.000308182 0.000005977 -0.000052771 3 1 0.000442310 0.000001716 -0.000118485 4 6 0.005058149 -0.000010404 -0.001356621 5 1 0.000442854 0.000001346 -0.000118596 6 1 0.000308507 -0.000003645 -0.000052747 7 6 -0.003537471 -0.000941046 0.001052879 8 1 -0.000099766 -0.000134443 -0.000061189 9 1 -0.000588579 -0.000027020 0.000213493 10 6 -0.001406064 -0.000051308 0.000283715 11 1 -0.000174544 0.000034159 0.000040445 12 6 -0.001403862 0.000041246 0.000282098 13 1 -0.000173742 -0.000035383 0.000040075 14 6 -0.003542198 0.000915700 0.001051908 15 1 -0.000100745 0.000133592 -0.000061170 16 1 -0.000588353 0.000022927 0.000213374 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058149 RMS 0.001365241 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006480403 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49150 # 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 1.743737 -0.658813 -0.339772 2 1 0 1.375376 -1.252050 -1.187389 3 1 0 2.127003 -1.251597 0.501551 4 6 0 1.739341 0.670290 -0.339404 5 1 0 2.118669 1.265121 0.502258 6 1 0 1.367061 1.261552 -1.186688 7 6 0 -0.576352 -1.494935 0.595582 8 1 0 -0.018042 -1.088762 1.449411 9 1 0 -0.562954 -2.589359 0.512716 10 6 0 -1.247531 -0.728112 -0.271000 11 1 0 -1.821363 -1.195235 -1.091146 12 6 0 -1.252724 0.719486 -0.271298 13 1 0 -1.830017 1.182141 -1.091549 14 6 0 -0.586933 1.491463 0.594862 15 1 0 -0.025592 1.089670 1.448775 16 1 0 -0.581401 2.585920 0.511535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098214 0.000000 3 H 1.098231 1.848638 0.000000 4 C 1.329110 2.132355 2.133339 0.000000 5 H 2.133333 3.121465 2.516732 1.098230 0.000000 6 H 2.132358 2.513616 3.121471 1.098214 1.848639 7 C 2.637574 2.654660 2.715913 3.305273 3.858725 8 H 2.547528 2.986803 2.350781 3.063089 3.317137 9 H 3.126431 2.904458 3.004264 4.080684 4.695554 10 C 2.992861 2.827352 3.501193 3.298729 3.987758 11 H 3.682696 3.198692 4.257871 4.089488 4.910819 12 C 3.298966 3.410731 3.988110 2.993245 3.501771 13 H 4.089743 4.026042 4.911116 3.683481 4.259017 14 C 3.305941 3.814962 3.859862 2.637940 2.716632 15 H 3.063758 3.794170 3.318498 2.547244 2.350433 16 H 4.081578 4.630911 4.697030 3.127232 3.005824 6 7 8 9 10 6 H 0.000000 7 C 3.814651 0.000000 8 H 3.793614 1.098049 0.000000 9 H 4.630599 1.097638 1.850977 0.000000 10 C 3.410768 1.337708 2.145117 2.132392 0.000000 11 H 4.026286 2.117764 3.117328 2.469727 1.104594 12 C 2.827552 2.472371 2.784787 3.469714 1.447607 13 H 3.199479 3.403648 3.859628 4.289909 2.159086 14 C 2.654218 2.986416 2.776950 4.081718 2.472371 15 H 2.985749 2.776951 2.178445 3.834086 2.784797 16 H 2.904207 4.081723 3.834093 5.175312 3.469711 11 12 13 14 15 11 H 0.000000 12 C 2.159087 0.000000 13 H 2.377392 1.104594 0.000000 14 C 3.403643 1.337707 2.117762 0.000000 15 H 3.859636 2.145121 3.117330 1.098048 0.000000 16 H 4.289898 2.132388 2.469720 1.097639 1.850975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731566 3.1154454 2.0906351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3167241132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000147 -0.000001 0.000045 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831975193864E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.93D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.44D-08 Max=5.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 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 0.004384252 0.000033090 -0.001063285 2 1 0.000276634 0.000005829 -0.000039762 3 1 0.000397838 0.000002285 -0.000098944 4 6 0.004387028 -0.000001854 -0.001063451 5 1 0.000398339 0.000000433 -0.000099031 6 1 0.000277010 -0.000003730 -0.000039767 7 6 -0.002869048 -0.000658219 0.000762897 8 1 -0.000090981 -0.000099514 -0.000055752 9 1 -0.000451262 -0.000011967 0.000155155 10 6 -0.001472727 -0.000030733 0.000294493 11 1 -0.000175728 0.000024856 0.000046435 12 6 -0.001471172 0.000020279 0.000293389 13 1 -0.000175170 -0.000026080 0.000046179 14 6 -0.002872273 0.000637724 0.000762125 15 1 -0.000091700 0.000098759 -0.000055744 16 1 -0.000451040 0.000008840 0.000155063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387028 RMS 0.001161716 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006159097 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.74086 # 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 1.763131 -0.658570 -0.344178 2 1 0 1.389499 -1.252040 -1.189311 3 1 0 2.147588 -1.251433 0.496520 4 6 0 1.758749 0.670185 -0.343810 5 1 0 2.139282 1.265098 0.497223 6 1 0 1.381203 1.261650 -1.188610 7 6 0 -0.588631 -1.497375 0.598522 8 1 0 -0.021619 -1.092573 1.447177 9 1 0 -0.585160 -2.592190 0.519783 10 6 0 -1.254568 -0.728291 -0.269568 11 1 0 -1.831286 -1.194157 -1.088563 12 6 0 -1.259756 0.719615 -0.269871 13 1 0 -1.839914 1.180993 -1.088976 14 6 0 -0.599224 1.493815 0.597799 15 1 0 -0.029196 1.093451 1.446539 16 1 0 -0.603612 2.588594 0.518597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098206 0.000000 3 H 1.098210 1.848438 0.000000 4 C 1.328762 2.132174 2.133065 0.000000 5 H 2.133059 3.121306 2.516544 1.098209 0.000000 6 H 2.132177 2.513704 3.121312 1.098206 1.848439 7 C 2.668906 2.677598 2.749142 3.331140 3.883687 8 H 2.565667 2.994621 2.373698 3.079718 3.336243 9 H 3.162244 2.935350 3.044024 4.108867 4.722474 10 C 3.019427 2.848040 3.526363 3.322849 4.009961 11 H 3.709555 3.222880 4.283363 4.113244 4.932348 12 C 3.323065 3.428024 4.010283 3.019815 3.526959 13 H 4.113472 4.044605 4.932612 3.710333 4.284519 14 C 3.331787 3.832558 3.884793 2.669275 2.749880 15 H 3.080371 3.802858 3.337575 2.565395 2.373386 16 H 4.109736 4.651872 4.723918 3.163035 3.045582 6 7 8 9 10 6 H 0.000000 7 C 3.832271 0.000000 8 H 3.802321 1.097990 0.000000 9 H 4.651588 1.097649 1.851078 0.000000 10 C 3.428088 1.337364 2.144780 2.131972 0.000000 11 H 4.044883 2.117165 3.116920 2.468624 1.104711 12 C 2.848253 2.473774 2.786622 3.470834 1.447915 13 H 3.223667 3.403970 3.861007 4.289455 2.158569 14 C 2.677171 2.991208 2.782889 4.086774 2.473774 15 H 2.993581 2.782890 2.186037 3.840824 2.786630 16 H 2.935103 4.086778 3.840829 5.180818 3.470832 11 12 13 14 15 11 H 0.000000 12 C 2.158570 0.000000 13 H 2.375165 1.104711 0.000000 14 C 3.403966 1.337363 2.117163 0.000000 15 H 3.861013 2.144783 3.116922 1.097990 0.000000 16 H 4.289446 2.131968 2.468618 1.097649 1.851076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654014 3.0605538 2.0642000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0144976378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826150314517E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.88D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.39D-08 Max=5.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-09 Max=1.01D-08 NDo= 51 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 0.003834124 0.000023311 -0.000826392 2 1 0.000247919 0.000005526 -0.000027826 3 1 0.000358376 0.000002580 -0.000082802 4 6 0.003836723 0.000003891 -0.000826480 5 1 0.000358828 -0.000000161 -0.000082868 6 1 0.000248305 -0.000003636 -0.000027842 7 6 -0.002328869 -0.000447312 0.000530107 8 1 -0.000078548 -0.000071469 -0.000055021 9 1 -0.000345040 -0.000004797 0.000110828 10 6 -0.001512154 -0.000016860 0.000299762 11 1 -0.000177056 0.000017726 0.000052234 12 6 -0.001511092 0.000006191 0.000299037 13 1 -0.000176689 -0.000018952 0.000052071 14 6 -0.002330927 0.000430724 0.000529469 15 1 -0.000079047 0.000070829 -0.000055036 16 1 -0.000344853 0.000002408 0.000110760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836723 RMS 0.001001004 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005655443 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99020 # 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 1.782809 -0.658349 -0.348118 2 1 0 1.404097 -1.252017 -1.190843 3 1 0 2.169091 -1.251243 0.491702 4 6 0 1.778440 0.670103 -0.347752 5 1 0 2.160815 1.265053 0.492402 6 1 0 1.395822 1.261738 -1.190142 7 6 0 -0.600191 -1.499255 0.600779 8 1 0 -0.025008 -1.095559 1.444395 9 1 0 -0.604869 -2.594320 0.525537 10 6 0 -1.262813 -0.728443 -0.267878 11 1 0 -1.842849 -1.193315 -1.085220 12 6 0 -1.267996 0.719709 -0.268184 13 1 0 -1.851458 1.180070 -1.085641 14 6 0 -0.610792 1.495613 0.600053 15 1 0 -0.032604 1.096410 1.443753 16 1 0 -0.623325 2.590585 0.524347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098203 0.000000 3 H 1.098197 1.848290 0.000000 4 C 1.328459 2.132013 2.132805 0.000000 5 H 2.132800 3.121150 2.516309 1.098196 0.000000 6 H 2.132016 2.513769 3.121156 1.098203 1.848291 7 C 2.699300 2.699668 2.782505 3.356145 3.908490 8 H 2.583109 3.001882 2.397067 3.095444 3.355085 9 H 3.195664 2.963728 3.082184 4.135124 4.748144 10 C 3.047484 2.870261 3.553625 3.348362 4.034015 11 H 3.738302 3.249193 4.311114 4.138831 4.955985 12 C 3.348558 3.446605 4.034309 3.047879 3.554242 13 H 4.139036 4.065065 4.956219 3.739079 4.312282 14 C 3.356770 3.849228 3.909566 2.699673 2.783263 15 H 3.096079 3.810553 3.356387 2.582849 2.396788 16 H 4.135970 4.670964 4.749557 3.196449 3.083746 6 7 8 9 10 6 H 0.000000 7 C 3.848967 0.000000 8 H 3.810037 1.097950 0.000000 9 H 4.670707 1.097657 1.851168 0.000000 10 C 3.446698 1.337081 2.144485 2.131642 0.000000 11 H 4.065376 2.116693 3.116577 2.467782 1.104806 12 C 2.870493 2.474845 2.788036 3.471674 1.448160 13 H 3.249988 3.404183 3.862058 4.289044 2.158161 14 C 2.699259 2.994887 2.787513 4.090616 2.474845 15 H 3.000856 2.787514 2.191982 3.846049 2.788042 16 H 2.963488 4.090619 3.846054 5.184938 3.471672 11 12 13 14 15 11 H 0.000000 12 C 2.158162 0.000000 13 H 2.373401 1.104806 0.000000 14 C 3.404180 1.337079 2.116692 0.000000 15 H 3.862062 2.144487 3.116578 1.097950 0.000000 16 H 4.289037 2.131639 2.467777 1.097658 1.851167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0603316 3.0060203 2.0378686 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7172952935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000059 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821106798494E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.35D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-09 NDo= 51 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 0.003386068 0.000016202 -0.000637895 2 1 0.000222187 0.000005217 -0.000017159 3 1 0.000324438 0.000002789 -0.000069965 4 6 0.003388429 0.000007730 -0.000637895 5 1 0.000324842 -0.000000623 -0.000070012 6 1 0.000222561 -0.000003517 -0.000017178 7 6 -0.001900942 -0.000297792 0.000345461 8 1 -0.000064314 -0.000050783 -0.000058313 9 1 -0.000265958 -0.000001664 0.000078147 10 6 -0.001524722 -0.000008537 0.000302134 11 1 -0.000178083 0.000012713 0.000058209 12 6 -0.001524044 -0.000002168 0.000301698 13 1 -0.000177856 -0.000013942 0.000058117 14 6 -0.001902149 0.000284290 0.000344908 15 1 -0.000064645 0.000050266 -0.000058354 16 1 -0.000265814 -0.000000180 0.000078098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388429 RMS 0.000875534 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005185558 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23955 # 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 1.802643 -0.658146 -0.351564 2 1 0 1.418945 -1.251986 -1.191910 3 1 0 2.191352 -1.251037 0.487129 4 6 0 1.798289 0.670040 -0.351198 5 1 0 2.183105 1.264997 0.487827 6 1 0 1.410695 1.261821 -1.191208 7 6 0 -0.610981 -1.500662 0.602325 8 1 0 -0.027896 -1.097806 1.440870 9 1 0 -0.622291 -2.595887 0.530068 10 6 0 -1.272165 -0.728574 -0.265936 11 1 0 -1.856088 -1.192683 -1.081042 12 6 0 -1.277346 0.719774 -0.266244 13 1 0 -1.864684 1.179346 -1.081467 14 6 0 -0.621587 1.496943 0.601596 15 1 0 -0.035505 1.098633 1.440223 16 1 0 -0.640749 2.592029 0.528874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098204 0.000000 3 H 1.098190 1.848184 0.000000 4 C 1.328194 2.131874 2.132564 0.000000 5 H 2.132559 3.121004 2.516048 1.098189 0.000000 6 H 2.131877 2.513821 3.121009 1.098204 1.848185 7 C 2.728610 2.720610 2.815786 3.380197 3.933051 8 H 2.599421 3.008097 2.420363 3.109941 3.373374 9 H 3.226828 2.989636 3.118822 4.159581 4.772678 10 C 3.076806 2.893694 3.582739 3.375067 4.059725 11 H 3.768842 3.277445 4.341005 4.166159 4.981628 12 C 3.375244 3.466220 4.059991 3.077210 3.583379 13 H 4.166344 4.087273 4.981836 3.769623 4.342190 14 C 3.380801 3.864848 3.934098 2.728989 2.816564 15 H 3.110556 3.816931 3.374645 2.599169 2.420116 16 H 4.160405 4.688271 4.774065 3.227611 3.120392 6 7 8 9 10 6 H 0.000000 7 C 3.864614 0.000000 8 H 3.816440 1.097925 0.000000 9 H 4.688041 1.097664 1.851246 0.000000 10 C 3.466343 1.336847 2.144230 2.131388 0.000000 11 H 4.087614 2.116333 3.116300 2.467166 1.104881 12 C 2.893948 2.475639 2.789079 3.472292 1.448357 13 H 3.278254 3.404316 3.862823 4.288703 2.157853 14 C 2.720220 2.997624 2.790981 4.093455 2.475639 15 H 3.007084 2.790982 2.196453 3.849958 2.789084 16 H 2.989407 4.093458 3.849962 5.187948 3.472291 11 12 13 14 15 11 H 0.000000 12 C 2.157854 0.000000 13 H 2.372045 1.104881 0.000000 14 C 3.404314 1.336846 2.116332 0.000000 15 H 3.862827 2.144232 3.116301 1.097925 0.000000 16 H 4.288697 2.131385 2.467162 1.097665 1.851245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0577173 2.9523029 2.0117658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4266734102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816666115248E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.31D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=9.73D-09 NDo= 51 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 0.003022130 0.000010948 -0.000489763 2 1 0.000199324 0.000005016 -0.000007717 3 1 0.000295955 0.000003018 -0.000060167 4 6 0.003024244 0.000010338 -0.000489688 5 1 0.000296312 -0.000001062 -0.000060200 6 1 0.000199673 -0.000003484 -0.000007733 7 6 -0.001567071 -0.000196557 0.000199875 8 1 -0.000050228 -0.000036752 -0.000064321 9 1 -0.000208468 -0.000000292 0.000054285 10 6 -0.001514814 -0.000004727 0.000303884 11 1 -0.000178131 0.000009573 0.000064340 12 6 -0.001514420 -0.000005864 0.000303653 13 1 -0.000178000 -0.000010799 0.000064306 14 6 -0.001567703 0.000185451 0.000199383 15 1 -0.000050444 0.000036350 -0.000064389 16 1 -0.000208359 -0.000001159 0.000054250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024244 RMS 0.000777833 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004920406 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48890 # 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 1.822517 -0.657961 -0.354514 2 1 0 1.433821 -1.251952 -1.192458 3 1 0 2.214236 -1.250825 0.482793 4 6 0 1.818177 0.669994 -0.354147 5 1 0 2.206018 1.264937 0.483491 6 1 0 1.425595 1.261900 -1.191754 7 6 0 -0.620998 -1.501704 0.603162 8 1 0 -0.030051 -1.099469 1.436469 9 1 0 -0.637737 -2.597033 0.533487 10 6 0 -1.282476 -0.728689 -0.263752 11 1 0 -1.870939 -1.192219 -1.075999 12 6 0 -1.287656 0.719818 -0.264062 13 1 0 -1.879529 1.178780 -1.076425 14 6 0 -0.631607 1.497915 0.602430 15 1 0 -0.037666 1.100278 1.435816 16 1 0 -0.656195 2.593066 0.532290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098207 0.000000 3 H 1.098187 1.848111 0.000000 4 C 1.327962 2.131753 2.132341 0.000000 5 H 2.132337 3.120869 2.515776 1.098187 0.000000 6 H 2.131756 2.513865 3.120874 1.098207 1.848111 7 C 2.756775 2.740239 2.848857 3.403277 3.957353 8 H 2.614298 3.012876 2.443201 3.123020 3.390957 9 H 3.255978 3.013217 3.154140 4.182448 4.796275 10 C 3.107124 2.917973 3.613441 3.402725 4.086870 11 H 3.800998 3.307351 4.372863 4.195056 5.009113 12 C 3.402885 3.486578 4.087111 3.107539 3.614104 13 H 4.195225 4.110986 5.009297 3.801787 4.374067 14 C 3.403860 3.879353 3.958372 2.757160 2.849656 15 H 3.123614 3.821790 3.392197 2.614051 2.442981 16 H 4.183253 4.703943 4.797638 3.256761 3.155721 6 7 8 9 10 6 H 0.000000 7 C 3.879146 0.000000 8 H 3.821325 1.097912 0.000000 9 H 4.703738 1.097670 1.851312 0.000000 10 C 3.486729 1.336655 2.144015 2.131194 0.000000 11 H 4.111355 2.116061 3.116082 2.466725 1.104941 12 C 2.918252 2.476220 2.789835 3.472747 1.448516 13 H 3.308180 3.404395 3.863369 4.288429 2.157625 14 C 2.739868 2.999637 2.793545 4.095532 2.476220 15 H 3.011873 2.793545 2.199760 3.852841 2.789839 16 H 3.013002 4.095534 3.852845 5.190132 3.472746 11 12 13 14 15 11 H 0.000000 12 C 2.157625 0.000000 13 H 2.371014 1.104941 0.000000 14 C 3.404393 1.336654 2.116060 0.000000 15 H 3.863372 2.144016 3.116083 1.097912 0.000000 16 H 4.288424 2.131192 2.466721 1.097671 1.851312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572361 2.8997811 1.9859920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1436497436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000216 0.000001 -0.000025 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812691063929E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=8.28D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-09 NDo= 51 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 0.002725775 0.000006925 -0.000374151 2 1 0.000179087 0.000004988 0.000000689 3 1 0.000272428 0.000003329 -0.000053049 4 6 0.002727642 0.000012216 -0.000374012 5 1 0.000272743 -0.000001543 -0.000053070 6 1 0.000179407 -0.000003605 0.000000677 7 6 -0.001308573 -0.000130192 0.000085183 8 1 -0.000037695 -0.000027945 -0.000071686 9 1 -0.000166983 0.000000364 0.000036739 10 6 -0.001488481 -0.000004303 0.000306080 11 1 -0.000176775 0.000007916 0.000070463 12 6 -0.001488297 -0.000006061 0.000305998 13 1 -0.000176704 -0.000009132 0.000070473 14 6 -0.001308834 0.000120932 0.000084730 15 1 -0.000037838 0.000027644 -0.000071779 16 1 -0.000166901 -0.000001530 0.000036716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727642 RMS 0.000701243 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005074526 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73828 # 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 1.842338 -0.657790 -0.356988 2 1 0 1.448517 -1.251915 -1.192448 3 1 0 2.237655 -1.250613 0.478658 4 6 0 1.838013 0.669963 -0.356620 5 1 0 2.229465 1.264879 0.479357 6 1 0 1.440316 1.261977 -1.191742 7 6 0 -0.630282 -1.502487 0.603323 8 1 0 -0.031346 -1.100715 1.431127 9 1 0 -0.651536 -2.597884 0.535910 10 6 0 -1.293585 -0.728792 -0.261341 11 1 0 -1.887269 -1.191877 -1.070101 12 6 0 -1.298764 0.719843 -0.261650 13 1 0 -1.895857 1.178325 -1.070524 14 6 0 -0.640891 1.498632 0.602587 15 1 0 -0.038963 1.101512 1.430466 16 1 0 -0.669995 2.593821 0.534711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098214 0.000000 3 H 1.098189 1.848062 0.000000 4 C 1.327760 2.131650 2.132138 0.000000 5 H 2.132134 3.120748 2.515505 1.098188 0.000000 6 H 2.131652 2.513905 3.120752 1.098214 1.848063 7 C 2.783803 2.758438 2.881674 3.425420 3.981436 8 H 2.627590 3.015958 2.465367 3.134620 3.407810 9 H 3.283389 3.034646 3.188393 4.203961 4.819161 10 C 3.138184 2.942744 3.645484 3.431107 4.115244 11 H 3.834546 3.338569 4.406484 4.225308 5.038251 12 C 3.431251 3.507388 4.115460 3.138610 3.646170 13 H 4.225465 4.135912 5.038415 3.835345 4.407709 14 C 3.425984 3.892723 3.982428 2.784194 2.882494 15 H 3.135192 3.825035 3.409020 2.627347 2.465170 16 H 4.204749 4.718141 4.820502 3.284175 3.189987 6 7 8 9 10 6 H 0.000000 7 C 3.892543 0.000000 8 H 3.824598 1.097910 0.000000 9 H 4.717961 1.097676 1.851369 0.000000 10 C 3.507566 1.336494 2.143834 2.131042 0.000000 11 H 4.136304 2.115854 3.115911 2.466406 1.104989 12 C 2.943049 2.476651 2.790391 3.473086 1.448645 13 H 3.339422 3.404438 3.863766 4.288207 2.157453 14 C 2.758088 3.001138 2.795466 4.097073 2.476651 15 H 3.014962 2.795466 2.202240 3.854998 2.790394 16 H 3.034446 4.097075 3.855001 5.191738 3.473085 11 12 13 14 15 11 H 0.000000 12 C 2.157454 0.000000 13 H 2.370218 1.104990 0.000000 14 C 3.404436 1.336493 2.115853 0.000000 15 H 3.863768 2.143835 3.115912 1.097910 0.000000 16 H 4.288203 2.131040 2.466403 1.097676 1.851369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585483 2.8487160 1.9606182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8687214338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000272 0.000001 -0.000037 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809079628829E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=8.25D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-09 NDo= 51 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 0.002482526 0.000003661 -0.000283933 2 1 0.000161169 0.000005165 0.000008314 3 1 0.000253131 0.000003769 -0.000048225 4 6 0.002484156 0.000013727 -0.000283747 5 1 0.000253408 -0.000002120 -0.000048237 6 1 0.000161458 -0.000003916 0.000008307 7 6 -0.001108259 -0.000087094 -0.000005408 8 1 -0.000027383 -0.000022786 -0.000079374 9 1 -0.000136826 0.000000711 0.000023646 10 6 -0.001451500 -0.000006188 0.000308758 11 1 -0.000173957 0.000007311 0.000076380 12 6 -0.001451475 -0.000003877 0.000308786 13 1 -0.000173921 -0.000008507 0.000076428 14 6 -0.001108278 0.000079254 -0.000005839 15 1 -0.000027484 0.000022561 -0.000079490 16 1 -0.000136766 -0.000001671 0.000023633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484156 RMS 0.000640334 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005725816 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98767 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862042 -0.657633 -0.359019 2 1 0 1.462856 -1.251878 -1.191856 3 1 0 2.261560 -1.250403 0.474668 4 6 0 1.857730 0.669943 -0.358650 5 1 0 2.253396 1.264827 0.475368 6 1 0 1.454679 1.262049 -1.191148 7 6 0 -0.638892 -1.503097 0.602851 8 1 0 -0.031745 -1.101688 1.424837 9 1 0 -0.663984 -2.598540 0.537447 10 6 0 -1.305339 -0.728885 -0.258717 11 1 0 -1.904902 -1.191620 -1.063386 12 6 0 -1.310519 0.719856 -0.259026 13 1 0 -1.913492 1.177946 -1.063805 14 6 0 -0.649501 1.499181 0.602112 15 1 0 -0.039360 1.102478 1.424167 16 1 0 -0.682442 2.594389 0.536247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098222 0.000000 3 H 1.098193 1.848034 0.000000 4 C 1.327582 2.131561 2.131954 0.000000 5 H 2.131950 3.120640 2.515243 1.098192 0.000000 6 H 2.131563 2.513941 3.120644 1.098222 1.848035 7 C 2.809746 2.775145 2.914259 3.446695 4.005369 8 H 2.639272 3.017196 2.486803 3.144776 3.423997 9 H 3.309317 3.054085 3.221835 4.224335 4.841545 10 C 3.169770 2.967689 3.678669 3.460017 4.144680 11 H 3.869256 3.370747 4.441675 4.256697 5.068860 12 C 3.460147 3.528387 4.144874 3.170208 3.679378 13 H 4.256844 4.161750 5.069007 3.870067 4.442922 14 C 3.447240 3.904958 4.006336 2.810143 2.915098 15 H 3.145325 3.826646 3.425176 2.639029 2.486626 16 H 4.225108 4.731005 4.842868 3.310107 3.223443 6 7 8 9 10 6 H 0.000000 7 C 3.904805 0.000000 8 H 3.826237 1.097915 0.000000 9 H 4.730848 1.097681 1.851419 0.000000 10 C 3.528591 1.336359 2.143683 2.130920 0.000000 11 H 4.162163 2.115691 3.115776 2.466165 1.105030 12 C 2.968021 2.476980 2.790820 3.473345 1.448750 13 H 3.371626 3.404459 3.864070 4.288021 2.157318 14 C 2.774813 3.002297 2.796965 4.098257 2.476980 15 H 3.016204 2.796965 2.204179 3.856677 2.790823 16 H 3.053900 4.098258 3.856680 5.192962 3.473344 11 12 13 14 15 11 H 0.000000 12 C 2.157319 0.000000 13 H 2.369581 1.105030 0.000000 14 C 3.404457 1.336358 2.115690 0.000000 15 H 3.864072 2.143684 3.115777 1.097915 0.000000 16 H 4.288018 2.130919 2.466163 1.097681 1.851420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613530 2.7992546 1.9356912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6020195001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000316 0.000001 -0.000047 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805757330123E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=8.23D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.41D-09 NDo= 51 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 0.002280353 0.000000803 -0.000213076 2 1 0.000145235 0.000005568 0.000015443 3 1 0.000237282 0.000004374 -0.000045359 4 6 0.002281760 0.000015136 -0.000212856 5 1 0.000237526 -0.000002834 -0.000045365 6 1 0.000145494 -0.000004440 0.000015440 7 6 -0.000951721 -0.000058520 -0.000077328 8 1 -0.000019377 -0.000019933 -0.000086757 9 1 -0.000114500 0.000000923 0.000013730 10 6 -0.001408374 -0.000009484 0.000311496 11 1 -0.000169874 0.000007377 0.000081930 12 6 -0.001408462 -0.000000244 0.000311600 13 1 -0.000169852 -0.000008544 0.000082009 14 6 -0.000951581 0.000051773 -0.000077737 15 1 -0.000019458 0.000019774 -0.000086893 16 1 -0.000114450 -0.000001731 0.000013724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281760 RMS 0.000590946 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006733238 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23708 # 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 1.881585 -0.657486 -0.360646 2 1 0 1.476687 -1.251840 -1.190658 3 1 0 2.285940 -1.250199 0.470755 4 6 0 1.877286 0.669933 -0.360276 5 1 0 2.277800 1.264784 0.471458 6 1 0 1.468533 1.262118 -1.189947 7 6 0 -0.646894 -1.503594 0.601801 8 1 0 -0.031273 -1.102488 1.417622 9 1 0 -0.675319 -2.599067 0.538202 10 6 0 -1.317610 -0.728971 -0.255896 11 1 0 -1.923658 -1.191417 -1.055909 12 6 0 -1.322791 0.719857 -0.256204 13 1 0 -1.932252 1.177615 -1.056321 14 6 0 -0.657502 1.499622 0.601058 15 1 0 -0.038884 1.103278 1.416941 16 1 0 -0.693777 2.594836 0.537000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098233 0.000000 3 H 1.098199 1.848022 0.000000 4 C 1.327426 2.131484 2.131788 0.000000 5 H 2.131785 3.120545 2.514996 1.098199 0.000000 6 H 2.131486 2.513971 3.120549 1.098233 1.848023 7 C 2.834680 2.790320 2.946675 3.467174 4.029235 8 H 2.649395 3.016517 2.507559 3.153568 3.439625 9 H 3.333979 3.071662 3.254696 4.243750 4.863610 10 C 3.201708 2.992536 3.712853 3.489296 4.175054 11 H 3.904913 3.403551 4.478267 4.289021 5.100787 12 C 3.489414 3.549348 4.175228 3.202158 3.713582 13 H 4.289162 4.188217 5.100920 3.905738 4.479536 14 C 3.467702 3.916063 4.030179 2.835083 2.947531 15 H 3.154094 3.826631 3.440774 2.649149 2.507398 16 H 4.244510 4.742640 4.864915 3.334774 3.256318 6 7 8 9 10 6 H 0.000000 7 C 3.915936 0.000000 8 H 3.826251 1.097925 0.000000 9 H 4.742504 1.097685 1.851465 0.000000 10 C 3.549575 1.336243 2.143558 2.130818 0.000000 11 H 4.188646 2.115557 3.115668 2.465972 1.105066 12 C 2.992894 2.477245 2.791174 3.473551 1.448837 13 H 3.404457 3.404467 3.864322 4.287856 2.157205 14 C 2.790005 3.003235 2.798198 4.099210 2.477245 15 H 3.015526 2.798198 2.205779 3.858055 2.791176 16 H 3.071493 4.099211 3.858058 5.193936 3.473550 11 12 13 14 15 11 H 0.000000 12 C 2.157206 0.000000 13 H 2.369048 1.105066 0.000000 14 C 3.404466 1.336242 2.115557 0.000000 15 H 3.864323 2.143559 3.115669 1.097926 0.000000 16 H 4.287853 2.130817 2.465970 1.097686 1.851466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654142 2.7514561 1.9112409 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3434765625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000349 0.000001 -0.000056 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802670091036E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.21D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 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 0.002109673 -0.000001926 -0.000156746 2 1 0.000130961 0.000006221 0.000022366 3 1 0.000224163 0.000005185 -0.000044194 4 6 0.002110869 0.000016650 -0.000156503 5 1 0.000224378 -0.000003732 -0.000044196 6 1 0.000131193 -0.000005201 0.000022366 7 6 -0.000827672 -0.000038572 -0.000134862 8 1 -0.000013444 -0.000018440 -0.000093543 9 1 -0.000097553 0.000001090 0.000006122 10 6 -0.001362173 -0.000013542 0.000313865 11 1 -0.000164817 0.000007830 0.000087016 12 6 -0.001362339 0.000004170 0.000314021 13 1 -0.000164795 -0.000008961 0.000087118 14 6 -0.000827416 0.000032685 -0.000135257 15 1 -0.000013518 0.000018325 -0.000093694 16 1 -0.000097508 -0.000001782 0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110869 RMS 0.000550011 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008063131 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48650 # 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 1.900941 -0.657350 -0.361905 2 1 0 1.489876 -1.251800 -1.188827 3 1 0 2.310811 -1.250002 0.466846 4 6 0 1.896653 0.669932 -0.361532 5 1 0 2.302693 1.264750 0.467552 6 1 0 1.481743 1.262181 -1.188113 7 6 0 -0.654352 -1.504018 0.600221 8 1 0 -0.029986 -1.103180 1.409522 9 1 0 -0.685728 -2.599509 0.538267 10 6 0 -1.330291 -0.729051 -0.252896 11 1 0 -1.943367 -1.191253 -1.047722 12 6 0 -1.335473 0.719849 -0.253203 13 1 0 -1.951967 1.177316 -1.048125 14 6 0 -0.664958 1.499993 0.599475 15 1 0 -0.037590 1.103976 1.408829 16 1 0 -0.704186 2.595205 0.537065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098247 0.000000 3 H 1.098207 1.848024 0.000000 4 C 1.327289 2.131417 2.131639 0.000000 5 H 2.131636 3.120463 2.514766 1.098207 0.000000 6 H 2.131419 2.513995 3.120466 1.098247 1.848024 7 C 2.858681 2.803930 2.979011 3.486926 4.053122 8 H 2.658044 3.013883 2.527750 3.161091 3.454821 9 H 3.357551 3.087463 3.287174 4.262343 4.885505 10 C 3.233865 3.017048 3.747938 3.518824 4.206288 11 H 3.941333 3.436675 4.516126 4.322108 5.133910 12 C 3.518930 3.570069 4.206444 3.234326 3.748687 13 H 4.322244 4.215055 5.134032 3.942172 4.517416 14 C 3.487438 3.926029 4.054043 2.859089 2.979882 15 H 3.161593 3.825003 3.455941 2.657794 2.527602 16 H 4.263092 4.753111 4.886794 3.358351 3.288809 6 7 8 9 10 6 H 0.000000 7 C 3.925927 0.000000 8 H 3.824652 1.097940 0.000000 9 H 4.752995 1.097690 1.851509 0.000000 10 C 3.570318 1.336142 2.143455 2.130730 0.000000 11 H 4.215498 2.115443 3.115580 2.465806 1.105098 12 C 3.017430 2.477467 2.791484 3.473720 1.448910 13 H 3.437609 3.404468 3.864544 4.287704 2.157106 14 C 2.803632 3.004030 2.799263 4.100011 2.477467 15 H 3.012890 2.799263 2.207168 3.859243 2.791486 16 H 3.087309 4.100012 3.859246 5.194747 3.473719 11 12 13 14 15 11 H 0.000000 12 C 2.157106 0.000000 13 H 2.368585 1.105098 0.000000 14 C 3.404467 1.336141 2.115442 0.000000 15 H 3.864545 2.143456 3.115580 1.097941 0.000000 16 H 4.287702 2.130729 2.465805 1.097690 1.851510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705615 2.7053232 1.8872866 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0929505727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000375 0.000001 -0.000064 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799778469723E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.19D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.21D-09 NDo= 51 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 0.001963081 -0.000004755 -0.000111213 2 1 0.000118061 0.000007157 0.000029380 3 1 0.000213156 0.000006252 -0.000044572 4 6 0.001964074 0.000018443 -0.000110958 5 1 0.000213347 -0.000004869 -0.000044571 6 1 0.000118270 -0.000006236 0.000029382 7 6 -0.000727646 -0.000023631 -0.000181402 8 1 -0.000009237 -0.000017697 -0.000099649 9 1 -0.000084328 0.000001261 0.000000209 10 6 -0.001314791 -0.000017942 0.000315621 11 1 -0.000159058 0.000008481 0.000091610 12 6 -0.001315006 0.000008933 0.000315815 13 1 -0.000159031 -0.000009573 0.000091731 14 6 -0.000727294 0.000018426 -0.000181785 15 1 -0.000009310 0.000017613 -0.000099811 16 1 -0.000084286 -0.000001863 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964074 RMS 0.000515317 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009682271 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73593 # 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 1.920093 -0.657223 -0.362826 2 1 0 1.502299 -1.251761 -1.186327 3 1 0 2.336213 -1.249813 0.462862 4 6 0 1.915815 0.669938 -0.362451 5 1 0 2.328114 1.264729 0.463571 6 1 0 1.494184 1.262238 -1.185609 7 6 0 -0.661323 -1.504391 0.598157 8 1 0 -0.027948 -1.103800 1.400577 9 1 0 -0.695353 -2.599891 0.537721 10 6 0 -1.343296 -0.729126 -0.249732 11 1 0 -1.963881 -1.191116 -1.038875 12 6 0 -1.348480 0.719835 -0.250037 13 1 0 -1.972487 1.177039 -1.039268 14 6 0 -0.671926 1.500316 0.597407 15 1 0 -0.035545 1.104606 1.399871 16 1 0 -0.713810 2.595520 0.536518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098263 0.000000 3 H 1.098216 1.848037 0.000000 4 C 1.327168 2.131359 2.131507 0.000000 5 H 2.131504 3.120393 2.514555 1.098216 0.000000 6 H 2.131361 2.514012 3.120396 1.098263 1.848038 7 C 2.881820 2.815931 3.011368 3.506011 4.077116 8 H 2.665311 3.009256 2.547526 3.167432 3.469717 9 H 3.380163 3.101527 3.319443 4.280220 4.907356 10 C 3.266140 3.041014 3.783872 3.548505 4.238339 11 H 3.978359 3.469845 4.555158 4.355814 5.168147 12 C 3.548602 3.590372 4.238478 3.266611 3.784639 13 H 4.355947 4.242032 5.168259 3.979212 4.556467 14 C 3.506506 3.934831 4.078016 2.882232 3.012252 15 H 3.167911 3.821760 3.470808 2.665055 2.547387 16 H 4.280958 4.762447 4.908630 3.380967 3.321089 6 7 8 9 10 6 H 0.000000 7 C 3.934751 0.000000 8 H 3.821437 1.097959 0.000000 9 H 4.762350 1.097694 1.851551 0.000000 10 C 3.590639 1.336053 2.143371 2.130651 0.000000 11 H 4.242486 2.115342 3.115507 2.465658 1.105127 12 C 3.041420 2.477659 2.791769 3.473862 1.448970 13 H 3.470805 3.404464 3.864751 4.287560 2.157015 14 C 2.815646 3.004726 2.800216 4.100709 2.477659 15 H 3.008260 2.800216 2.208419 3.860305 2.791770 16 H 3.101388 4.100710 3.860307 5.195444 3.473862 11 12 13 14 15 11 H 0.000000 12 C 2.157016 0.000000 13 H 2.368170 1.105128 0.000000 14 C 3.404464 1.336053 2.115342 0.000000 15 H 3.864751 2.143372 3.115508 1.097960 0.000000 16 H 4.287558 2.130650 2.465656 1.097694 1.851552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766797 2.6608280 1.8638403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8503011754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000395 0.000001 -0.000071 Rot= 1.000000 0.000001 -0.000171 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797053325977E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 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 0.001834967 -0.000007899 -0.000073666 2 1 0.000106314 0.000008433 0.000036787 3 1 0.000203750 0.000007640 -0.000046437 4 6 0.001835766 0.000020687 -0.000073405 5 1 0.000203921 -0.000006313 -0.000046433 6 1 0.000106502 -0.000007605 0.000036790 7 6 -0.000645437 -0.000011609 -0.000219616 8 1 -0.000006410 -0.000017359 -0.000105108 9 1 -0.000073723 0.000001454 -0.000004450 10 6 -0.001267319 -0.000022446 0.000316710 11 1 -0.000152820 0.000009228 0.000095739 12 6 -0.001267564 0.000013797 0.000316929 13 1 -0.000152780 -0.000010276 0.000095873 14 6 -0.000645001 0.000006956 -0.000219988 15 1 -0.000006488 0.000017294 -0.000105280 16 1 -0.000073679 -0.000001984 -0.000004444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835766 RMS 0.000485285 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011584859 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.98536 # 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 1.939027 -0.657103 -0.363433 2 1 0 1.513832 -1.251720 -1.183106 3 1 0 2.362204 -1.249632 0.458719 4 6 0 1.934757 0.669950 -0.363056 5 1 0 2.354122 1.264719 0.459433 6 1 0 1.505734 1.262287 -1.182384 7 6 0 -0.667851 -1.504726 0.595643 8 1 0 -0.025226 -1.104367 1.390822 9 1 0 -0.704297 -2.600230 0.536629 10 6 0 -1.356557 -0.729197 -0.246419 11 1 0 -1.985074 -1.190999 -1.029408 12 6 0 -1.361743 0.719815 -0.246721 13 1 0 -1.993687 1.176778 -1.029790 14 6 0 -0.678451 1.500605 0.594889 15 1 0 -0.032814 1.105188 1.390102 16 1 0 -0.722753 2.595795 0.535427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098282 0.000000 3 H 1.098228 1.848061 0.000000 4 C 1.327060 2.131309 2.131390 0.000000 5 H 2.131388 3.120335 2.514365 1.098228 0.000000 6 H 2.131310 2.514021 3.120337 1.098282 1.848062 7 C 2.904153 2.826252 3.043855 3.524470 4.101305 8 H 2.671282 3.002585 2.567049 3.172668 3.484444 9 H 3.401913 3.113850 3.351658 4.297455 4.929272 10 C 3.298449 3.064237 3.820636 3.578264 4.271191 11 H 4.015860 3.502806 4.595300 4.390015 5.203443 12 C 3.578352 3.610083 4.271317 3.298929 3.821417 13 H 4.390147 4.268935 5.203549 4.016726 4.596625 14 C 3.524951 3.942419 4.102186 2.904566 3.044749 15 H 3.173123 3.816874 3.485508 2.671017 2.566916 16 H 4.298182 4.770644 4.930533 3.402721 3.353312 6 7 8 9 10 6 H 0.000000 7 C 3.942361 0.000000 8 H 3.816580 1.097981 0.000000 9 H 4.770564 1.097698 1.851591 0.000000 10 C 3.610367 1.335975 2.143304 2.130580 0.000000 11 H 4.269397 2.115252 3.115449 2.465521 1.105155 12 C 3.064664 2.477830 2.792035 3.473985 1.449021 13 H 3.503790 3.404459 3.864948 4.287422 2.156930 14 C 2.825980 3.005349 2.801087 4.101330 2.477830 15 H 3.001582 2.801087 2.209568 3.861273 2.792036 16 H 3.113723 4.101331 3.861275 5.196058 3.473984 11 12 13 14 15 11 H 0.000000 12 C 2.156931 0.000000 13 H 2.367793 1.105155 0.000000 14 C 3.404458 1.335974 2.115252 0.000000 15 H 3.864948 2.143304 3.115450 1.097982 0.000000 16 H 4.287421 2.130579 2.465520 1.097698 1.851593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836954 2.6179305 1.8409105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6154337802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000410 0.000001 -0.000077 Rot= 1.000000 0.000001 -0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794472679310E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 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 0.001721146 -0.000011578 -0.000042011 2 1 0.000095567 0.000010130 0.000044912 3 1 0.000195519 0.000009437 -0.000049833 4 6 0.001721754 0.000023573 -0.000041753 5 1 0.000195674 -0.000008154 -0.000049828 6 1 0.000095739 -0.000009388 0.000044914 7 6 -0.000576569 -0.000001357 -0.000251583 8 1 -0.000004667 -0.000017240 -0.000110008 9 1 -0.000064998 0.000001674 -0.000008190 10 6 -0.001220345 -0.000026932 0.000317194 11 1 -0.000146259 0.000010014 0.000099461 12 6 -0.001220602 0.000018635 0.000317428 13 1 -0.000146204 -0.000011014 0.000099604 14 6 -0.000576054 -0.000002840 -0.000251944 15 1 -0.000004751 0.000017185 -0.000110184 16 1 -0.000064949 -0.000002144 -0.000008181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721754 RMS 0.000458803 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013805906 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23480 # 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 1.957730 -0.656991 -0.363745 2 1 0 1.524344 -1.251680 -1.179095 3 1 0 2.388857 -1.249459 0.454328 4 6 0 1.953468 0.669968 -0.363365 5 1 0 2.380789 1.264722 0.455046 6 1 0 1.516260 1.262329 -1.178369 7 6 0 -0.673973 -1.505030 0.592708 8 1 0 -0.021877 -1.104890 1.380284 9 1 0 -0.712639 -2.600534 0.535042 10 6 0 -1.370019 -0.729265 -0.242966 11 1 0 -2.006838 -1.190900 -1.019353 12 6 0 -1.375205 0.719790 -0.243266 13 1 0 -2.015459 1.176532 -1.019723 14 6 0 -0.684569 1.500864 0.591949 15 1 0 -0.029455 1.105730 1.379550 16 1 0 -0.731093 2.596040 0.533840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098305 0.000000 3 H 1.098241 1.848096 0.000000 4 C 1.326965 2.131265 2.131288 0.000000 5 H 2.131286 3.120287 2.514195 1.098241 0.000000 6 H 2.131266 2.514022 3.120289 1.098305 1.848096 7 C 2.925718 2.834796 3.076587 3.542334 4.125778 8 H 2.676022 2.993788 2.586490 3.176857 3.499133 9 H 3.422871 3.124382 3.383961 4.314098 4.951354 10 C 3.330724 3.086517 3.858234 3.608034 4.304854 11 H 4.053724 3.535316 4.636518 4.424610 5.239772 12 C 3.608115 3.629030 4.304968 3.331211 3.859026 13 H 4.424742 4.295558 5.239872 4.054601 4.637857 14 C 3.542800 3.948721 4.126641 2.926133 3.077487 15 H 3.177289 3.810293 3.500169 2.675748 2.586361 16 H 4.314815 4.777665 4.952602 3.423681 3.385620 6 7 8 9 10 6 H 0.000000 7 C 3.948684 0.000000 8 H 3.810026 1.098006 0.000000 9 H 4.777601 1.097702 1.851631 0.000000 10 C 3.629329 1.335905 2.143251 2.130514 0.000000 11 H 4.296026 2.115171 3.115402 2.465393 1.105180 12 C 3.086962 2.477984 2.792288 3.474091 1.449065 13 H 3.536321 3.404451 3.865138 4.287290 2.156851 14 C 2.834533 3.005913 2.801891 4.101889 2.477984 15 H 2.992776 2.801891 2.210634 3.862166 2.792289 16 H 3.124266 4.101889 3.862168 5.196606 3.474091 11 12 13 14 15 11 H 0.000000 12 C 2.156851 0.000000 13 H 2.367447 1.105180 0.000000 14 C 3.404451 1.335904 2.115171 0.000000 15 H 3.865138 2.143251 3.115403 1.098007 0.000000 16 H 4.287289 2.130513 2.465392 1.097702 1.851632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915659 2.5765907 1.8185044 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3883253298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000422 0.000001 -0.000082 Rot= 1.000000 0.000001 -0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792019462288E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-09 NDo= 51 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 0.001618524 -0.000016040 -0.000014703 2 1 0.000085755 0.000012361 0.000054114 3 1 0.000188086 0.000011757 -0.000054907 4 6 0.001618947 0.000027326 -0.000014454 5 1 0.000188231 -0.000010512 -0.000054901 6 1 0.000085916 -0.000011701 0.000054116 7 6 -0.000517819 0.000007749 -0.000278908 8 1 -0.000003776 -0.000017247 -0.000114444 9 1 -0.000057654 0.000001914 -0.000011255 10 6 -0.001174180 -0.000031352 0.000317195 11 1 -0.000139485 0.000010814 0.000102842 12 6 -0.001174438 0.000023400 0.000317438 13 1 -0.000139412 -0.000011763 0.000102991 14 6 -0.000517229 -0.000011564 -0.000279257 15 1 -0.000003869 0.000017194 -0.000114620 16 1 -0.000057597 -0.000002335 -0.000011246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618947 RMS 0.000435092 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016428269 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48424 # 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 1.976186 -0.656884 -0.363773 2 1 0 1.533694 -1.251639 -1.174204 3 1 0 2.416257 -1.249293 0.449588 4 6 0 1.971930 0.669990 -0.363391 5 1 0 2.408200 1.264739 0.450310 6 1 0 1.525621 1.262362 -1.173475 7 6 0 -0.679715 -1.505307 0.589370 8 1 0 -0.017949 -1.105375 1.368984 9 1 0 -0.720435 -2.600808 0.532996 10 6 0 -1.383632 -0.729331 -0.239385 11 1 0 -2.029083 -1.190815 -1.008735 12 6 0 -1.388820 0.719763 -0.239682 13 1 0 -2.037711 1.176297 -1.009092 14 6 0 -0.690307 1.501100 0.588607 15 1 0 -0.025518 1.106237 1.368235 16 1 0 -0.738885 2.596258 0.531795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098331 0.000000 3 H 1.098256 1.848142 0.000000 4 C 1.326882 2.131227 2.131199 0.000000 5 H 2.131198 3.120251 2.514045 1.098256 0.000000 6 H 2.131228 2.514014 3.120253 1.098332 1.848142 7 C 2.946542 2.841429 3.109682 3.559619 4.150628 8 H 2.679583 2.982750 2.606024 3.180041 3.513916 9 H 3.443080 3.133032 3.416488 4.330180 4.973696 10 C 3.362900 3.107649 3.896692 3.637757 4.339353 11 H 4.091850 3.567136 4.678802 4.459504 5.277125 12 C 3.637832 3.647032 4.339457 3.363394 3.897493 13 H 4.459637 4.321697 5.277222 4.092737 4.680150 14 C 3.560071 3.953638 4.151473 2.946955 3.110585 15 H 3.180451 3.801936 3.514925 2.679298 2.605896 16 H 4.330887 4.783446 4.974931 3.443890 3.418147 6 7 8 9 10 6 H 0.000000 7 C 3.953620 0.000000 8 H 3.801695 1.098034 0.000000 9 H 4.783397 1.097706 1.851670 0.000000 10 C 3.647344 1.335842 2.143210 2.130453 0.000000 11 H 4.322168 2.115098 3.115367 2.465274 1.105204 12 C 3.108110 2.478122 2.792530 3.474184 1.449102 13 H 3.568159 3.404443 3.865322 4.287164 2.156777 14 C 2.841173 3.006426 2.802635 4.102395 2.478123 15 H 2.981727 2.802636 2.211625 3.862993 2.792530 16 H 3.132923 4.102395 3.862994 5.197098 3.474184 11 12 13 14 15 11 H 0.000000 12 C 2.156777 0.000000 13 H 2.367128 1.105204 0.000000 14 C 3.404443 1.335841 2.115098 0.000000 15 H 3.865322 2.143211 3.115368 1.098035 0.000000 16 H 4.287163 2.130452 2.465273 1.097706 1.851671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002708 2.5367746 1.7966296 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1690392737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000431 0.000001 -0.000085 Rot= 1.000000 0.000001 -0.000208 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789679916288E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 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 0.001524848 -0.000021587 0.000009391 2 1 0.000076910 0.000015281 0.000064800 3 1 0.000181091 0.000014753 -0.000061910 4 6 0.001525089 0.000032229 0.000009624 5 1 0.000181233 -0.000013539 -0.000061904 6 1 0.000077067 -0.000014698 0.000064801 7 6 -0.000466887 0.000016054 -0.000302803 8 1 -0.000003560 -0.000017332 -0.000118498 9 1 -0.000051348 0.000002168 -0.000013831 10 6 -0.001128984 -0.000035693 0.000316838 11 1 -0.000132574 0.000011616 0.000105945 12 6 -0.001129232 0.000028075 0.000317081 13 1 -0.000132483 -0.000012512 0.000106095 14 6 -0.000466226 -0.000019543 -0.000303138 15 1 -0.000003661 0.000017274 -0.000118670 16 1 -0.000051283 -0.000002545 -0.000013821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525089 RMS 0.000413617 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 = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019590264 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73369 # 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 1.994376 -0.656784 -0.363523 2 1 0 1.541726 -1.251598 -1.168324 3 1 0 2.444502 -1.249133 0.444385 4 6 0 1.990124 0.670017 -0.363139 5 1 0 2.436452 1.264769 0.445111 6 1 0 1.533661 1.262385 -1.167591 7 6 0 -0.685096 -1.505560 0.585642 8 1 0 -0.013486 -1.105823 1.356937 9 1 0 -0.727725 -2.601055 0.530519 10 6 0 -1.397355 -0.729394 -0.235683 11 1 0 -2.051726 -1.190744 -0.997574 12 6 0 -1.402543 0.719732 -0.235977 13 1 0 -2.060360 1.176074 -0.997918 14 6 0 -0.695682 1.501314 0.584876 15 1 0 -0.021046 1.106710 1.356173 16 1 0 -0.746170 2.596453 0.529319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098364 0.000000 3 H 1.098274 1.848200 0.000000 4 C 1.326808 2.131195 2.131124 0.000000 5 H 2.131123 3.120227 2.513916 1.098274 0.000000 6 H 2.131196 2.513997 3.120228 1.098364 1.848201 7 C 2.966632 2.845985 3.143261 3.576328 4.175947 8 H 2.682001 2.969323 2.625831 3.182251 3.528928 9 H 3.462563 3.139667 3.449367 4.345716 4.996390 10 C 3.394916 3.127413 3.936049 3.667371 4.374728 11 H 4.130143 3.598021 4.722152 4.494608 5.315509 12 C 3.667441 3.663896 4.374823 3.395414 3.936856 13 H 4.494742 4.347143 5.315604 4.131036 4.723507 14 C 3.576767 3.957048 4.176775 2.967043 3.144162 15 H 3.182639 3.791696 3.529912 2.681704 2.625702 16 H 4.346413 4.787897 4.997613 3.463371 3.451023 6 7 8 9 10 6 H 0.000000 7 C 3.957048 0.000000 8 H 3.791479 1.098064 0.000000 9 H 4.787862 1.097709 1.851708 0.000000 10 C 3.664217 1.335785 2.143182 2.130396 0.000000 11 H 4.347614 2.115033 3.115342 2.465162 1.105226 12 C 3.127886 2.478248 2.792759 3.474266 1.449135 13 H 3.599058 3.404435 3.865500 4.287044 2.156707 14 C 2.845734 3.006893 2.803325 4.102854 2.478248 15 H 2.968288 2.803326 2.212546 3.863758 2.792760 16 H 3.139565 4.102854 3.863758 5.197541 3.474266 11 12 13 14 15 11 H 0.000000 12 C 2.156708 0.000000 13 H 2.366834 1.105226 0.000000 14 C 3.404435 1.335785 2.115033 0.000000 15 H 3.865499 2.143182 3.115343 1.098065 0.000000 16 H 4.287043 2.130395 2.465162 1.097709 1.851710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1098051 2.4984581 1.7752960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9577321492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000438 0.000001 -0.000089 Rot= 1.000000 0.000001 -0.000221 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787442441497E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 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 0.001438501 -0.000028578 0.000031083 2 1 0.000069177 0.000019084 0.000077437 3 1 0.000174157 0.000018619 -0.000071191 4 6 0.001438555 0.000038628 0.000031295 5 1 0.000174305 -0.000017432 -0.000071185 6 1 0.000069338 -0.000018574 0.000077435 7 6 -0.000422148 0.000023752 -0.000324160 8 1 -0.000003883 -0.000017464 -0.000122219 9 1 -0.000045842 0.000002427 -0.000016052 10 6 -0.001084847 -0.000039952 0.000316226 11 1 -0.000125582 0.000012414 0.000108811 12 6 -0.001085077 0.000032660 0.000316465 13 1 -0.000125472 -0.000013257 0.000108958 14 6 -0.000421420 -0.000026959 -0.000324477 15 1 -0.000003992 0.000017397 -0.000122384 16 1 -0.000045770 -0.000002767 -0.000016042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438555 RMS 0.000394022 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023493512 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98313 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012277 -0.656689 -0.362998 2 1 0 1.548272 -1.251558 -1.161320 3 1 0 2.473692 -1.248980 0.438587 4 6 0 2.008028 0.670047 -0.362612 5 1 0 2.465647 1.264813 0.439317 6 1 0 1.540213 1.262398 -1.160584 7 6 0 -0.690129 -1.505791 0.581536 8 1 0 -0.008527 -1.106236 1.344156 9 1 0 -0.734537 -2.601280 0.527629 10 6 0 -1.411144 -0.729455 -0.231868 11 1 0 -2.074688 -1.190685 -0.985889 12 6 0 -1.416333 0.719699 -0.232159 13 1 0 -2.083326 1.175862 -0.986220 14 6 0 -0.700710 1.501507 0.580766 15 1 0 -0.016078 1.107150 1.343379 16 1 0 -0.752975 2.596628 0.526429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098402 0.000000 3 H 1.098295 1.848273 0.000000 4 C 1.326742 2.131168 2.131063 0.000000 5 H 2.131062 3.120215 2.513807 1.098295 0.000000 6 H 2.131169 2.513969 3.120216 1.098403 1.848273 7 C 2.985987 2.848267 3.177444 3.592456 4.201833 8 H 2.683304 2.953330 2.646099 3.183510 3.544312 9 H 3.481327 3.144124 3.482725 4.360707 5.019527 10 C 3.426705 3.145572 3.976351 3.696814 4.411021 11 H 4.168504 3.627716 4.766581 4.529831 5.354935 12 C 3.696881 3.679413 4.411110 3.427204 3.977159 13 H 4.529968 4.371674 5.355030 4.169401 4.767937 14 C 3.592882 3.958807 4.202645 2.986394 3.178341 15 H 3.183877 3.779446 3.545271 2.682996 2.645967 16 H 4.361395 4.790905 5.020736 3.482132 3.484372 6 7 8 9 10 6 H 0.000000 7 C 3.958823 0.000000 8 H 3.779252 1.098096 0.000000 9 H 4.790882 1.097713 1.851746 0.000000 10 C 3.679742 1.335735 2.143164 2.130343 0.000000 11 H 4.372145 2.114974 3.115327 2.465059 1.105247 12 C 3.146054 2.478362 2.792978 3.474338 1.449163 13 H 3.628764 3.404427 3.865671 4.286930 2.156643 14 C 2.848018 3.007317 2.803963 4.103270 2.478363 15 H 2.952282 2.803963 2.213399 3.864464 2.792979 16 H 3.144025 4.103270 3.864464 5.197940 3.474338 11 12 13 14 15 11 H 0.000000 12 C 2.156643 0.000000 13 H 2.366564 1.105247 0.000000 14 C 3.404427 1.335735 2.114974 0.000000 15 H 3.865671 2.143164 3.115328 1.098097 0.000000 16 H 4.286930 2.130343 2.465058 1.097713 1.851748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201743 2.4616271 1.7545167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7546500662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000442 0.000002 -0.000091 Rot= 1.000000 0.000001 -0.000234 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785296764718E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 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 0.001358358 -0.000037451 0.000050936 2 1 0.000062828 0.000024019 0.000092548 3 1 0.000166851 0.000023594 -0.000083199 4 6 0.001358234 0.000046955 0.000051117 5 1 0.000167013 -0.000022433 -0.000083193 6 1 0.000063002 -0.000023574 0.000092543 7 6 -0.000382493 0.000030945 -0.000343578 8 1 -0.000004641 -0.000017617 -0.000125610 9 1 -0.000040974 0.000002684 -0.000018016 10 6 -0.001041816 -0.000044115 0.000315414 11 1 -0.000118556 0.000013198 0.000111448 12 6 -0.001042026 0.000037138 0.000315645 13 1 -0.000118426 -0.000013986 0.000111589 14 6 -0.000381705 -0.000033905 -0.000343874 15 1 -0.000004758 0.000017537 -0.000125763 16 1 -0.000040893 -0.000002990 -0.000018007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358358 RMS 0.000376087 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.028408064 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23256 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029859 -0.656598 -0.362201 2 1 0 1.553159 -1.251518 -1.153035 3 1 0 2.503931 -1.248833 0.432042 4 6 0 2.025611 0.670080 -0.361813 5 1 0 2.495888 1.264872 0.432775 6 1 0 1.545102 1.262398 -1.152295 7 6 0 -0.694825 -1.506001 0.577060 8 1 0 -0.003116 -1.106615 1.330663 9 1 0 -0.740890 -2.601482 0.524339 10 6 0 -1.424958 -0.729514 -0.227950 11 1 0 -2.097887 -1.190638 -0.973702 12 6 0 -1.430146 0.719665 -0.228238 13 1 0 -2.106527 1.175661 -0.974021 14 6 0 -0.705399 1.501681 0.576286 15 1 0 -0.010657 1.107558 1.329873 16 1 0 -0.759320 2.596783 0.523140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098449 0.000000 3 H 1.098321 1.848362 0.000000 4 C 1.326685 2.131146 2.131015 0.000000 5 H 2.131014 3.120217 2.513719 1.098321 0.000000 6 H 2.131146 2.513929 3.120218 1.098450 1.848363 7 C 3.004596 2.848055 3.212352 3.607988 4.228381 8 H 2.683522 2.934577 2.667026 3.183842 3.560221 9 H 3.499368 3.146211 3.516681 4.375147 5.043195 10 C 3.458193 3.161874 4.017643 3.726018 4.448277 11 H 4.206830 3.655954 4.812092 4.565075 5.395412 12 C 3.726081 3.693361 4.448361 3.458692 4.018449 13 H 4.565215 4.395059 5.395508 4.207727 4.813445 14 C 3.608402 3.958755 4.229177 3.004997 3.213241 15 H 3.184190 3.765048 3.561156 2.683202 2.666890 16 H 4.375824 4.792342 5.044390 3.500166 3.518313 6 7 8 9 10 6 H 0.000000 7 C 3.958785 0.000000 8 H 3.764875 1.098130 0.000000 9 H 4.792331 1.097716 1.851783 0.000000 10 C 3.693696 1.335690 2.143156 2.130294 0.000000 11 H 4.395526 2.114923 3.115321 2.464964 1.105267 12 C 3.162363 2.478466 2.793186 3.474401 1.449188 13 H 3.657007 3.404419 3.865836 4.286824 2.156583 14 C 2.847808 3.007701 2.804549 4.103646 2.478466 15 H 2.933517 2.804550 2.214185 3.865113 2.793186 16 H 3.146113 4.103646 3.865113 5.198298 3.474401 11 12 13 14 15 11 H 0.000000 12 C 2.156584 0.000000 13 H 2.366315 1.105267 0.000000 14 C 3.404419 1.335689 2.114923 0.000000 15 H 3.865836 2.143156 3.115322 1.098132 0.000000 16 H 4.286824 2.130293 2.464963 1.097716 1.851785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313886 2.4262767 1.7343079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5601162125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000445 0.000002 -0.000093 Rot= 1.000000 0.000001 -0.000247 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783233388575E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 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 0.001283693 -0.000048715 0.000069290 2 1 0.000058293 0.000030376 0.000110693 3 1 0.000158649 0.000029963 -0.000098452 4 6 0.001283384 0.000057711 0.000069438 5 1 0.000158838 -0.000028830 -0.000098449 6 1 0.000058494 -0.000029988 0.000110683 7 6 -0.000347217 0.000037653 -0.000361391 8 1 -0.000005744 -0.000017757 -0.000128609 9 1 -0.000036631 0.000002929 -0.000019790 10 6 -0.000999921 -0.000048140 0.000314394 11 1 -0.000111545 0.000013951 0.000113819 12 6 -0.001000105 0.000041468 0.000314609 13 1 -0.000111399 -0.000014681 0.000113948 14 6 -0.000346380 -0.000040393 -0.000361658 15 1 -0.000005868 0.000017660 -0.000128745 16 1 -0.000036542 -0.000003206 -0.000019781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283693 RMS 0.000359697 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034664574 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.48200 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047090 -0.656513 -0.361132 2 1 0 1.556212 -1.251479 -1.143290 3 1 0 2.535316 -1.248692 0.424574 4 6 0 2.042842 0.670115 -0.360743 5 1 0 2.527272 1.264947 0.425309 6 1 0 1.548157 1.262384 -1.142550 7 6 0 -0.699193 -1.506191 0.572224 8 1 0 0.002698 -1.106959 1.316491 9 1 0 -0.746798 -2.601665 0.520661 10 6 0 -1.438750 -0.729572 -0.223939 11 1 0 -2.121231 -1.190602 -0.961046 12 6 0 -1.443936 0.719630 -0.224225 13 1 0 -2.129871 1.175471 -0.961353 14 6 0 -0.709760 1.501838 0.571447 15 1 0 -0.004836 1.107933 1.315688 16 1 0 -0.765217 2.596922 0.519462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098506 0.000000 3 H 1.098351 1.848472 0.000000 4 C 1.326635 2.131129 2.130980 0.000000 5 H 2.130979 3.120233 2.513652 1.098351 0.000000 6 H 2.131129 2.513876 3.120234 1.098507 1.848473 7 C 3.022445 2.845122 3.248100 3.622912 4.255686 8 H 2.682696 2.912871 2.688821 3.183283 3.576816 9 H 3.516672 3.145726 3.551343 4.389021 5.067476 10 C 3.489304 3.176066 4.059957 3.754906 4.486531 11 H 4.245002 3.682459 4.858677 4.600231 5.436936 12 C 3.754966 3.705515 4.486611 3.489800 4.060758 13 H 4.600373 4.417057 5.437033 4.245898 4.860022 14 C 3.623314 3.956729 4.256466 3.022840 3.248977 15 H 3.183613 3.748369 3.577728 2.682367 2.688680 16 H 4.389687 4.792073 5.068655 3.517462 3.552958 6 7 8 9 10 6 H 0.000000 7 C 3.956771 0.000000 8 H 3.748214 1.098167 0.000000 9 H 4.792072 1.097719 1.851819 0.000000 10 C 3.705853 1.335649 2.143156 2.130248 0.000000 11 H 4.417521 2.114877 3.115324 2.464877 1.105285 12 C 3.176558 2.478559 2.793382 3.474457 1.449211 13 H 3.683513 3.404410 3.865994 4.286724 2.156529 14 C 2.844875 3.008048 2.805086 4.103984 2.478559 15 H 2.911799 2.805087 2.214905 3.865707 2.793382 16 H 3.145628 4.103983 3.865706 5.198619 3.474457 11 12 13 14 15 11 H 0.000000 12 C 2.156529 0.000000 13 H 2.366089 1.105285 0.000000 14 C 3.404411 1.335649 2.114877 0.000000 15 H 3.865993 2.143156 3.115325 1.098168 0.000000 16 H 4.286725 2.130248 2.464876 1.097719 1.851821 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1434560 2.3924063 1.7146882 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3744936571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000445 0.000002 -0.000094 Rot= 1.000000 0.000001 -0.000261 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781243198238E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 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 0.001214100 -0.000062919 0.000086287 2 1 0.000056166 0.000038473 0.000132408 3 1 0.000148916 0.000038034 -0.000117484 4 6 0.001213606 0.000071441 0.000086388 5 1 0.000149147 -0.000036937 -0.000117486 6 1 0.000056407 -0.000038128 0.000132388 7 6 -0.000315956 0.000043824 -0.000377644 8 1 -0.000007110 -0.000017842 -0.000131073 9 1 -0.000032746 0.000003152 -0.000021416 10 6 -0.000959174 -0.000051934 0.000313071 11 1 -0.000104611 0.000014642 0.000115828 12 6 -0.000959327 0.000045555 0.000313261 13 1 -0.000104448 -0.000015315 0.000115939 14 6 -0.000315084 -0.000046369 -0.000377871 15 1 -0.000007239 0.000017724 -0.000131185 16 1 -0.000032648 -0.000003402 -0.000021409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214100 RMS 0.000344819 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042621816 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73143 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063938 -0.656432 -0.359797 2 1 0 1.557282 -1.251438 -1.131896 3 1 0 2.567924 -1.248557 0.415986 4 6 0 2.059688 0.670152 -0.359408 5 1 0 2.559877 1.265037 0.416721 6 1 0 1.549225 1.262354 -1.131156 7 6 0 -0.703246 -1.506362 0.567049 8 1 0 0.008844 -1.107269 1.301695 9 1 0 -0.752274 -2.601828 0.516609 10 6 0 -1.452470 -0.729629 -0.219849 11 1 0 -2.144615 -1.190576 -0.947967 12 6 0 -1.457654 0.719594 -0.220133 13 1 0 -2.153252 1.175291 -0.948264 14 6 0 -0.713806 1.501977 0.566269 15 1 0 0.001315 1.108275 1.300882 16 1 0 -0.770681 2.597044 0.515412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098576 0.000000 3 H 1.098387 1.848606 0.000000 4 C 1.326590 2.131116 2.130958 0.000000 5 H 2.130957 3.120266 2.513607 1.098387 0.000000 6 H 2.131117 2.513804 3.120267 1.098576 1.848607 7 C 3.039528 2.839259 3.284789 3.637216 4.283833 8 H 2.680899 2.888047 2.711703 3.181894 3.594271 9 H 3.533228 3.142479 3.586807 4.402316 5.092442 10 C 3.519953 3.187903 4.103309 3.783401 4.525798 11 H 4.282892 3.706964 4.906297 4.635178 5.479476 12 C 3.783458 3.715658 4.525875 3.520445 4.104101 13 H 4.635320 4.437432 5.479573 4.283781 4.907629 14 C 3.637607 3.952582 4.284597 3.039915 3.285652 15 H 3.182209 3.729302 3.595161 2.680562 2.711559 16 H 4.402971 4.789974 5.093605 3.534008 3.588398 6 7 8 9 10 6 H 0.000000 7 C 3.952634 0.000000 8 H 3.729162 1.098204 0.000000 9 H 4.789982 1.097722 1.851855 0.000000 10 C 3.715999 1.335612 2.143163 2.130205 0.000000 11 H 4.437891 2.114838 3.115334 2.464798 1.105302 12 C 3.188396 2.478642 2.793565 3.474506 1.449232 13 H 3.708014 3.404403 3.866143 4.286633 2.156480 14 C 2.839011 3.008358 2.805573 4.104285 2.478643 15 H 2.886966 2.805574 2.215557 3.866245 2.793566 16 H 3.142379 4.104285 3.866243 5.198904 3.474506 11 12 13 14 15 11 H 0.000000 12 C 2.156480 0.000000 13 H 2.365883 1.105302 0.000000 14 C 3.404404 1.335612 2.114838 0.000000 15 H 3.866142 2.143164 3.115335 1.098206 0.000000 16 H 4.286634 2.130205 2.464798 1.097722 1.851857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1563743 2.3600130 1.6956759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1981248199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000444 0.000001 -0.000094 Rot= 1.000000 0.000001 -0.000275 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779317318857E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 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 0.001149461 -0.000080586 0.000101850 2 1 0.000057209 0.000048610 0.000158079 3 1 0.000136901 0.000048109 -0.000140732 4 6 0.001148782 0.000088667 0.000101898 5 1 0.000137191 -0.000047058 -0.000140743 6 1 0.000057507 -0.000048291 0.000158045 7 6 -0.000288652 0.000049321 -0.000392066 8 1 -0.000008648 -0.000017811 -0.000132768 9 1 -0.000029287 0.000003340 -0.000022908 10 6 -0.000919567 -0.000055350 0.000311240 11 1 -0.000097834 0.000015227 0.000117308 12 6 -0.000919681 0.000049249 0.000311396 13 1 -0.000097657 -0.000015841 0.000117391 14 6 -0.000287762 -0.000051691 -0.000392240 15 1 -0.000008782 0.000017671 -0.000132843 16 1 -0.000029182 -0.000003566 -0.000022904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149461 RMS 0.000331491 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 = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052594078 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98086 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080375 -0.656354 -0.358209 2 1 0 1.556265 -1.251394 -1.118662 3 1 0 2.601801 -1.248428 0.406063 4 6 0 2.076124 0.670191 -0.357820 5 1 0 2.593749 1.265145 0.406797 6 1 0 1.548205 1.262305 -1.117924 7 6 0 -0.707007 -1.506515 0.561563 8 1 0 0.015228 -1.107545 1.286364 9 1 0 -0.757336 -2.601973 0.512206 10 6 0 -1.466065 -0.729684 -0.215700 11 1 0 -2.167917 -1.190559 -0.934534 12 6 0 -1.471245 0.719558 -0.215982 13 1 0 -2.176548 1.175123 -0.934824 14 6 0 -0.717560 1.502099 0.560782 15 1 0 0.007702 1.108584 1.285545 16 1 0 -0.775730 2.597150 0.511008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098659 0.000000 3 H 1.098429 1.848767 0.000000 4 C 1.326552 2.131108 2.130951 0.000000 5 H 2.130950 3.120316 2.513586 1.098429 0.000000 6 H 2.131108 2.513712 3.120317 1.098660 1.848768 7 C 3.055856 2.830308 3.322499 3.650908 4.312892 8 H 2.678251 2.860007 2.735898 3.179776 3.612764 9 H 3.549036 3.136327 3.623141 4.415031 5.118152 10 C 3.550060 3.197187 4.147676 3.811424 4.566064 11 H 4.320360 3.729228 4.954872 4.669783 5.522963 12 C 3.811479 3.723614 4.566137 3.550546 4.148457 13 H 4.669924 4.455971 5.523060 4.321239 4.956186 14 C 3.651288 3.946205 4.313640 3.056235 3.323345 15 H 3.180080 3.707797 3.613633 2.677911 2.735753 16 H 4.415673 4.785950 5.119296 3.549803 3.624704 6 7 8 9 10 6 H 0.000000 7 C 3.946266 0.000000 8 H 3.707669 1.098243 0.000000 9 H 4.785967 1.097724 1.851889 0.000000 10 C 3.723957 1.335580 2.143177 2.130166 0.000000 11 H 4.456427 2.114803 3.115350 2.464728 1.105316 12 C 3.197679 2.478717 2.793735 3.474549 1.449252 13 H 3.730269 3.404395 3.866282 4.286550 2.156436 14 C 2.830061 3.008632 2.806010 4.104552 2.478717 15 H 2.858923 2.806012 2.216142 3.866727 2.793736 16 H 3.136224 4.104551 3.866724 5.199156 3.474550 11 12 13 14 15 11 H 0.000000 12 C 2.156437 0.000000 13 H 2.365698 1.105317 0.000000 14 C 3.404396 1.335579 2.114803 0.000000 15 H 3.866281 2.143177 3.115351 1.098244 0.000000 16 H 4.286551 2.130166 2.464728 1.097724 1.851891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1701209 2.3290796 1.6772846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0312332103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000440 0.000001 -0.000093 Rot= 1.000000 0.000001 -0.000289 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777447215080E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 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 0.001089922 -0.000102062 0.000115682 2 1 0.000062286 0.000060986 0.000187741 3 1 0.000121798 0.000060388 -0.000168341 4 6 0.001089063 0.000109735 0.000115662 5 1 0.000122163 -0.000059406 -0.000168368 6 1 0.000062657 -0.000060664 0.000187685 7 6 -0.000265544 0.000053930 -0.000404010 8 1 -0.000010274 -0.000017591 -0.000133354 9 1 -0.000026247 0.000003476 -0.000024261 10 6 -0.000881062 -0.000058171 0.000308568 11 1 -0.000091306 0.000015643 0.000118012 12 6 -0.000881134 0.000052332 0.000308678 13 1 -0.000091124 -0.000016197 0.000118060 14 6 -0.000264658 -0.000056143 -0.000404113 15 1 -0.000010402 0.000017423 -0.000133383 16 1 -0.000026139 -0.000003679 -0.000024258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089922 RMS 0.000319796 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064754690 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.23029 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.096390 -0.656281 -0.356392 2 1 0 1.553140 -1.251346 -1.103417 3 1 0 2.636940 -1.248306 0.394584 4 6 0 2.092136 0.670230 -0.356005 5 1 0 2.628882 1.265271 0.395316 6 1 0 1.545076 1.262234 -1.102683 7 6 0 -0.710514 -1.506649 0.555813 8 1 0 0.021720 -1.107787 1.270631 9 1 0 -0.762012 -2.602101 0.507481 10 6 0 -1.479481 -0.729739 -0.211514 11 1 0 -2.190998 -1.190552 -0.920843 12 6 0 -1.484657 0.719523 -0.211795 13 1 0 -2.199618 1.174966 -0.921129 14 6 0 -0.721060 1.502204 0.555031 15 1 0 0.014193 1.108858 1.269809 16 1 0 -0.780391 2.597242 0.506285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098758 0.000000 3 H 1.098478 1.848957 0.000000 4 C 1.326518 2.131102 2.130957 0.000000 5 H 2.130956 3.120382 2.513590 1.098478 0.000000 6 H 2.131103 2.513593 3.120383 1.098759 1.848958 7 C 3.071474 2.818218 3.361277 3.664022 4.342910 8 H 2.674942 2.828773 2.761626 3.177091 3.632475 9 H 3.564121 3.127213 3.660380 4.427180 5.144639 10 C 3.579559 3.203803 4.192994 3.838911 4.607272 11 H 4.357263 3.749079 5.004265 4.703912 5.567278 12 C 3.838963 3.729279 4.607342 3.580038 4.193760 13 H 4.704049 4.472517 5.567373 4.358127 5.005556 14 C 3.664392 3.937572 4.343640 3.071846 3.362106 15 H 3.177387 3.683901 3.633324 2.674605 2.761486 16 H 4.427808 4.779972 5.145761 3.564874 3.661912 6 7 8 9 10 6 H 0.000000 7 C 3.937640 0.000000 8 H 3.683779 1.098281 0.000000 9 H 4.779997 1.097727 1.851921 0.000000 10 C 3.729623 1.335550 2.143194 2.130131 0.000000 11 H 4.472971 2.114773 3.115370 2.464667 1.105329 12 C 3.204293 2.478782 2.793889 3.474588 1.449271 13 H 3.750108 3.404386 3.866408 4.286476 2.156397 14 C 2.817973 3.008871 2.806396 4.104785 2.478783 15 H 2.827692 2.806398 2.216658 3.867151 2.793890 16 H 3.127110 4.104784 3.867149 5.199376 3.474588 11 12 13 14 15 11 H 0.000000 12 C 2.156398 0.000000 13 H 2.365534 1.105329 0.000000 14 C 3.404388 1.335549 2.114773 0.000000 15 H 3.866408 2.143195 3.115371 1.098283 0.000000 16 H 4.286477 2.130131 2.464667 1.097727 1.851923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1846419 2.2995591 1.6595156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8737846646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000435 0.000001 -0.000092 Rot= 1.000000 0.000001 -0.000302 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775625100267E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 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 0.001035891 -0.000127326 0.000127232 2 1 0.000072254 0.000075573 0.000220811 3 1 0.000102835 0.000074878 -0.000199917 4 6 0.001034861 0.000134626 0.000127134 5 1 0.000103292 -0.000073991 -0.000199968 6 1 0.000072714 -0.000075214 0.000220722 7 6 -0.000247141 0.000057366 -0.000412422 8 1 -0.000011886 -0.000017095 -0.000132408 9 1 -0.000023662 0.000003541 -0.000025424 10 6 -0.000843591 -0.000060124 0.000304586 11 1 -0.000085144 0.000015816 0.000117625 12 6 -0.000843619 0.000054533 0.000304639 13 1 -0.000084960 -0.000016313 0.000117631 14 6 -0.000246284 -0.000059447 -0.000412433 15 1 -0.000012009 0.000016902 -0.000132385 16 1 -0.000023551 -0.000003725 -0.000025423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035891 RMS 0.000309825 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 = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079607929 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.47971 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111995 -0.656211 -0.354384 2 1 0 1.548009 -1.251290 -1.086041 3 1 0 2.673270 -1.248191 0.381347 4 6 0 2.107738 0.670270 -0.354001 5 1 0 2.665206 1.265415 0.382071 6 1 0 1.539942 1.262140 -1.085315 7 6 0 -0.713825 -1.506766 0.549865 8 1 0 0.028151 -1.107992 1.254675 9 1 0 -0.766349 -2.602213 0.502483 10 6 0 -1.492670 -0.729792 -0.207321 11 1 0 -2.213706 -1.190553 -0.907021 12 6 0 -1.497839 0.719488 -0.207602 13 1 0 -2.222311 1.174821 -0.907305 14 6 0 -0.724365 1.502292 0.549084 15 1 0 0.020619 1.109095 1.253855 16 1 0 -0.784711 2.597318 0.501287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098873 0.000000 3 H 1.098531 1.849175 0.000000 4 C 1.326488 2.131097 2.130976 0.000000 5 H 2.130975 3.120463 2.513619 1.098531 0.000000 6 H 2.131097 2.513443 3.120464 1.098873 1.849176 7 C 3.086481 2.803096 3.401128 3.676639 4.373899 8 H 2.671251 2.794539 2.789089 3.174072 3.653568 9 H 3.578548 3.115229 3.698517 4.438816 5.171907 10 C 3.608413 3.207777 4.239142 3.865828 4.649319 11 H 4.393474 3.766462 5.054281 4.737444 5.612248 12 C 3.865875 3.732668 4.649384 3.608883 4.239893 13 H 4.737574 4.487012 5.612338 4.394319 5.055544 14 C 3.676999 3.926771 4.374611 3.086847 3.401940 15 H 3.174365 3.657793 3.654399 2.670924 2.788958 16 H 4.439429 4.772105 5.173004 3.579287 3.700015 6 7 8 9 10 6 H 0.000000 7 C 3.926846 0.000000 8 H 3.657675 1.098319 0.000000 9 H 4.772138 1.097729 1.851950 0.000000 10 C 3.733015 1.335522 2.143213 2.130099 0.000000 11 H 4.487468 2.114746 3.115392 2.464615 1.105339 12 C 3.208265 2.478838 2.794026 3.474621 1.449289 13 H 3.767474 3.404377 3.866520 4.286411 2.156364 14 C 2.802859 3.009077 2.806728 4.104985 2.478839 15 H 2.793471 2.806730 2.217100 3.867517 2.794027 16 H 3.115128 4.104984 3.867514 5.199564 3.474622 11 12 13 14 15 11 H 0.000000 12 C 2.156365 0.000000 13 H 2.365390 1.105339 0.000000 14 C 3.404379 1.335522 2.114746 0.000000 15 H 3.866520 2.143213 3.115392 1.098320 0.000000 16 H 4.286412 2.130099 2.464615 1.097729 1.851951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1998412 2.2713551 1.6423487 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7253108579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000428 0.000001 -0.000091 Rot= 1.000000 0.000001 -0.000313 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773844696296E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 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 0.000987992 -0.000155703 0.000135694 2 1 0.000087698 0.000091948 0.000255745 3 1 0.000079528 0.000091218 -0.000234183 4 6 0.000986813 0.000162660 0.000135516 5 1 0.000080091 -0.000090454 -0.000234268 6 1 0.000088258 -0.000091507 0.000255614 7 6 -0.000234184 0.000059331 -0.000415836 8 1 -0.000013425 -0.000016252 -0.000129483 9 1 -0.000021588 0.000003520 -0.000026318 10 6 -0.000807050 -0.000060920 0.000298715 11 1 -0.000079447 0.000015673 0.000115802 12 6 -0.000807028 0.000055559 0.000298699 13 1 -0.000079267 -0.000016115 0.000115756 14 6 -0.000233382 -0.000061305 -0.000415736 15 1 -0.000013533 0.000016033 -0.000129396 16 1 -0.000021477 -0.000003687 -0.000026319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987992 RMS 0.000301603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 45 Maximum DWI gradient std dev = 0.097711967 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72914 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127241 -0.656143 -0.352241 2 1 0 1.541138 -1.251224 -1.066499 3 1 0 2.710640 -1.248085 0.366189 4 6 0 2.122982 0.670310 -0.351864 5 1 0 2.702571 1.265577 0.366903 6 1 0 1.533069 1.262021 -1.065786 7 6 0 -0.717026 -1.506865 0.543807 8 1 0 0.034311 -1.108161 1.238723 9 1 0 -0.770419 -2.602308 0.497276 10 6 0 -1.505594 -0.729844 -0.203153 11 1 0 -2.235892 -1.190563 -0.893220 12 6 0 -1.510757 0.719454 -0.203434 13 1 0 -2.244478 1.174689 -0.893509 14 6 0 -0.727561 1.502364 0.543028 15 1 0 0.026769 1.109292 1.237913 16 1 0 -0.788764 2.597381 0.496082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099000 0.000000 3 H 1.098587 1.849417 0.000000 4 C 1.326461 2.131089 2.131005 0.000000 5 H 2.131005 3.120554 2.513675 1.098587 0.000000 6 H 2.131089 2.513258 3.120554 1.099001 1.849418 7 C 3.101046 2.785272 3.442007 3.688897 4.405834 8 H 2.667554 2.757725 2.818445 3.171037 3.676182 9 H 3.592446 3.100664 3.737496 4.450038 5.199922 10 C 3.636640 3.209327 4.285949 3.892186 4.692049 11 H 4.428904 3.781490 5.104665 4.770293 5.657645 12 C 3.892228 3.733968 4.692107 3.637101 4.286685 13 H 4.770413 4.499541 5.657726 4.429727 5.105897 14 C 3.689248 3.914054 4.406526 3.101409 3.442803 15 H 3.171331 3.629830 3.676996 2.667247 2.818333 16 H 4.450635 4.762548 5.200991 3.593171 3.738958 6 7 8 9 10 6 H 0.000000 7 C 3.914134 0.000000 8 H 3.629711 1.098354 0.000000 9 H 4.762590 1.097730 1.851974 0.000000 10 C 3.734319 1.335496 2.143231 2.130072 0.000000 11 H 4.500002 2.114721 3.115412 2.464572 1.105346 12 C 3.209814 2.478885 2.794142 3.474651 1.449308 13 H 3.782481 3.404367 3.866613 4.286355 2.156337 14 C 2.785048 3.009247 2.807006 4.105151 2.478886 15 H 2.756682 2.807008 2.217466 3.867820 2.794142 16 H 3.100569 4.105150 3.867817 5.199722 3.474651 11 12 13 14 15 11 H 0.000000 12 C 2.156337 0.000000 13 H 2.365268 1.105346 0.000000 14 C 3.404369 1.335496 2.114721 0.000000 15 H 3.866613 2.143231 3.115413 1.098355 0.000000 16 H 4.286357 2.130072 2.464572 1.097730 1.851976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2155721 2.2443026 1.6257321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5847219926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000421 0.000001 -0.000089 Rot= 1.000000 0.000001 -0.000321 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772102286816E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 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 0.000946997 -0.000185620 0.000140068 2 1 0.000108603 0.000109154 0.000289859 3 1 0.000051963 0.000108556 -0.000268766 4 6 0.000945699 0.000192287 0.000139794 5 1 0.000052636 -0.000107961 -0.000268898 6 1 0.000109265 -0.000108581 0.000289673 7 6 -0.000227533 0.000059577 -0.000412492 8 1 -0.000014865 -0.000015013 -0.000124190 9 1 -0.000020104 0.000003403 -0.000026818 10 6 -0.000771295 -0.000060298 0.000290327 11 1 -0.000074280 0.000015157 0.000112217 12 6 -0.000771212 0.000055155 0.000290224 13 1 -0.000074108 -0.000015547 0.000112109 14 6 -0.000226815 -0.000061477 -0.000412255 15 1 -0.000014959 0.000014769 -0.000124030 16 1 -0.000019993 -0.000003559 -0.000026823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946997 RMS 0.000294981 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 = 0.000000274 at pt 47 Maximum DWI gradient std dev = 0.118991351 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97857 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142229 -0.656078 -0.350039 2 1 0 1.532979 -1.251144 -1.044884 3 1 0 2.748817 -1.247986 0.349035 4 6 0 2.137969 0.670351 -0.349670 5 1 0 2.740744 1.265755 0.349734 6 1 0 1.524911 1.261878 -1.044188 7 6 0 -0.720233 -1.506947 0.537745 8 1 0 0.039958 -1.108291 1.223044 9 1 0 -0.774325 -2.602388 0.491947 10 6 0 -1.518241 -0.729896 -0.199043 11 1 0 -2.257422 -1.190581 -0.879615 12 6 0 -1.523395 0.719421 -0.199326 13 1 0 -2.265981 1.174570 -0.879916 14 6 0 -0.730764 1.502418 0.536972 15 1 0 0.032400 1.109447 1.222251 16 1 0 -0.792652 2.597429 0.490752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099136 0.000000 3 H 1.098639 1.849670 0.000000 4 C 1.326435 2.131075 2.131042 0.000000 5 H 2.131042 3.120646 2.513754 1.098639 0.000000 6 H 2.131074 2.513035 3.120646 1.099136 1.849671 7 C 3.115418 2.765342 3.483817 3.701007 4.438647 8 H 2.664326 2.719010 2.849793 3.168382 3.700407 9 H 3.606016 3.084050 3.777215 4.461008 5.228620 10 C 3.664327 3.208908 4.333196 3.918067 4.735264 11 H 4.463527 3.794486 5.155124 4.802434 5.703205 12 C 3.918101 3.733567 4.735313 3.664778 4.333916 13 H 4.802537 4.510367 5.703271 4.464323 5.156321 14 C 3.701349 3.899860 4.439316 3.115782 3.484600 15 H 3.168683 3.600560 3.701205 2.664050 2.849710 16 H 4.461588 4.751658 5.229656 3.606727 3.778641 6 7 8 9 10 6 H 0.000000 7 C 3.899945 0.000000 8 H 3.600434 1.098386 0.000000 9 H 4.751710 1.097732 1.851995 0.000000 10 C 3.733926 1.335471 2.143245 2.130048 0.000000 11 H 4.510840 2.114698 3.115430 2.464540 1.105350 12 C 3.209395 2.478923 2.794234 3.474677 1.449326 13 H 3.795454 3.404355 3.866685 4.286311 2.156315 14 C 2.765139 3.009383 2.807225 4.105284 2.478924 15 H 2.718009 2.807227 2.217751 3.868057 2.794234 16 H 3.083965 4.105283 3.868055 5.199849 3.474677 11 12 13 14 15 11 H 0.000000 12 C 2.156316 0.000000 13 H 2.365167 1.105349 0.000000 14 C 3.404357 1.335471 2.114698 0.000000 15 H 3.866685 2.143245 3.115430 1.098387 0.000000 16 H 4.286312 2.130048 2.464540 1.097731 1.851996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2316335 2.2181545 1.6095743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4501587890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000414 0.000001 -0.000087 Rot= 1.000000 0.000001 -0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770397796057E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 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 0.000913614 -0.000214528 0.000139267 2 1 0.000133962 0.000125643 0.000319400 3 1 0.000021141 0.000125471 -0.000300182 4 6 0.000912238 0.000220956 0.000138895 5 1 0.000021915 -0.000125085 -0.000300371 6 1 0.000134712 -0.000124895 0.000319153 7 6 -0.000227932 0.000057986 -0.000400584 8 1 -0.000016249 -0.000013389 -0.000116324 9 1 -0.000019292 0.000003196 -0.000026770 10 6 -0.000736151 -0.000058107 0.000278832 11 1 -0.000069645 0.000014245 0.000106647 12 6 -0.000736002 0.000053161 0.000278630 13 1 -0.000069497 -0.000014584 0.000106469 14 6 -0.000227315 -0.000059847 -0.000400197 15 1 -0.000016313 0.000013121 -0.000116089 16 1 -0.000019186 -0.000003344 -0.000026777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913614 RMS 0.000289529 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 = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138495330 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22801 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157112 -0.656013 -0.347868 2 1 0 1.524165 -1.251052 -1.021443 3 1 0 2.787492 -1.247894 0.329925 4 6 0 2.152852 0.670391 -0.347510 5 1 0 2.779419 1.265944 0.330603 6 1 0 1.516099 1.261715 -1.020771 7 6 0 -0.723590 -1.507011 0.531807 8 1 0 0.044830 -1.108381 1.207926 9 1 0 -0.778206 -2.602452 0.486601 10 6 0 -1.530621 -0.729946 -0.195027 11 1 0 -2.278188 -1.190607 -0.866395 12 6 0 -1.535766 0.719390 -0.195313 13 1 0 -2.286716 1.174465 -0.866714 14 6 0 -0.734119 1.502454 0.531041 15 1 0 0.037250 1.109555 1.207159 16 1 0 -0.796514 2.597461 0.485408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099271 0.000000 3 H 1.098684 1.849919 0.000000 4 C 1.326411 2.131051 2.131081 0.000000 5 H 2.131081 3.120731 2.513852 1.098684 0.000000 6 H 2.131050 2.512780 3.120730 1.099272 1.849920 7 C 3.129932 2.744177 3.526414 3.713247 4.472229 8 H 2.662117 2.679342 2.883149 3.166571 3.726271 9 H 3.619538 3.066169 3.817535 4.471951 5.257900 10 C 3.691640 3.207216 4.380633 3.943624 4.778735 11 H 4.497393 3.805993 5.205341 4.833908 5.748637 12 C 3.943647 3.732065 4.778770 3.692082 4.381338 13 H 4.833990 4.519944 5.748683 4.498158 5.206501 14 C 3.713580 3.884822 4.472874 3.130300 3.527188 15 H 3.166884 3.570721 3.727055 2.661885 2.883105 16 H 4.472510 4.739958 5.258900 3.620236 3.818926 6 7 8 9 10 6 H 0.000000 7 C 3.884913 0.000000 8 H 3.570585 1.098413 0.000000 9 H 4.740020 1.097732 1.852011 0.000000 10 C 3.732435 1.335446 2.143253 2.130029 0.000000 11 H 4.520435 2.114676 3.115442 2.464518 1.105350 12 C 3.207706 2.478950 2.794299 3.474699 1.449345 13 H 3.806935 3.404341 3.866733 4.286277 2.156299 14 C 2.744003 3.009483 2.807382 4.105383 2.478951 15 H 2.678398 2.807383 2.217950 3.868225 2.794299 16 H 3.066100 4.105382 3.868224 5.199945 3.474700 11 12 13 14 15 11 H 0.000000 12 C 2.156300 0.000000 13 H 2.365088 1.105350 0.000000 14 C 3.404343 1.335446 2.114675 0.000000 15 H 3.866733 2.143253 3.115442 1.098414 0.000000 16 H 4.286278 2.130029 2.464518 1.097732 1.852012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2477724 2.1925847 1.5937446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3189597143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000408 0.000001 -0.000086 Rot= 1.000000 0.000001 -0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768735351984E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 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 0.000888135 -0.000239093 0.000132393 2 1 0.000161481 0.000139428 0.000340125 3 1 -0.000010798 0.000140073 -0.000324258 4 6 0.000886732 0.000245337 0.000131924 5 1 -0.000009944 -0.000139921 -0.000324510 6 1 0.000162296 -0.000138474 0.000339820 7 6 -0.000235584 0.000054617 -0.000378774 8 1 -0.000017634 -0.000011456 -0.000105987 9 1 -0.000019211 0.000002915 -0.000026012 10 6 -0.000701481 -0.000054320 0.000263837 11 1 -0.000065500 0.000012957 0.000099047 12 6 -0.000701264 0.000049569 0.000263535 13 1 -0.000065375 -0.000013255 0.000098809 14 6 -0.000235075 -0.000056487 -0.000378238 15 1 -0.000017670 0.000011170 -0.000105691 16 1 -0.000019109 -0.000003061 -0.000026019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888135 RMS 0.000284498 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 = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158347629 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47746 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.172082 -0.655948 -0.345832 2 1 0 1.515459 -1.250950 -0.996594 3 1 0 2.826306 -1.247806 0.309047 4 6 0 2.167824 0.670432 -0.345487 5 1 0 2.818235 1.266139 0.309700 6 1 0 1.507398 1.261542 -0.995949 7 6 0 -0.727259 -1.507058 0.526128 8 1 0 0.048667 -1.108428 1.193658 9 1 0 -0.782227 -2.602499 0.481370 10 6 0 -1.542770 -0.729996 -0.191136 11 1 0 -2.298118 -1.190642 -0.853745 12 6 0 -1.547904 0.719359 -0.191427 13 1 0 -2.306610 1.174375 -0.854088 14 6 0 -0.737786 1.502469 0.525371 15 1 0 0.041061 1.109614 1.192923 16 1 0 -0.800516 2.597475 0.480178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099396 0.000000 3 H 1.098713 1.850143 0.000000 4 C 1.326387 2.131016 2.131115 0.000000 5 H 2.131115 3.120795 2.513958 1.098713 0.000000 6 H 2.131015 2.512504 3.120794 1.099397 1.850144 7 C 3.144977 2.722876 3.569617 3.725947 4.506438 8 H 2.661514 2.639885 2.918432 3.166092 3.753726 9 H 3.633354 3.048019 3.858290 4.483143 5.287642 10 C 3.718809 3.205139 4.427995 3.969072 4.822215 11 H 4.530625 3.816728 5.255005 4.864829 5.793655 12 C 3.969081 3.730228 4.822233 3.719242 4.428686 13 H 4.864884 4.528876 5.793676 4.531357 5.256126 14 C 3.726270 3.869729 4.507057 3.145353 3.570385 15 H 3.166421 3.541199 3.754498 2.661335 2.918438 16 H 4.483681 4.728104 5.288602 3.634041 3.859647 6 7 8 9 10 6 H 0.000000 7 C 3.869826 0.000000 8 H 3.541050 1.098436 0.000000 9 H 4.728178 1.097732 1.852022 0.000000 10 C 3.730613 1.335422 2.143253 2.130014 0.000000 11 H 4.529391 2.114655 3.115448 2.464508 1.105349 12 C 3.205634 2.478967 2.794334 3.474717 1.449364 13 H 3.817641 3.404325 3.866754 4.286254 2.156290 14 C 2.722740 3.009545 2.807472 4.105444 2.478967 15 H 2.639013 2.807472 2.218055 3.868319 2.794334 16 H 3.047973 4.105444 3.868318 5.200006 3.474718 11 12 13 14 15 11 H 0.000000 12 C 2.156291 0.000000 13 H 2.365032 1.105348 0.000000 14 C 3.404326 1.335421 2.114654 0.000000 15 H 3.866753 2.143253 3.115447 1.098437 0.000000 16 H 4.286256 2.130014 2.464508 1.097732 1.852023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636933 2.1672171 1.5780853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1878367865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000405 0.000001 -0.000085 Rot= 1.000000 0.000001 -0.000320 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767122659518E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 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 0.000869938 -0.000255838 0.000119123 2 1 0.000187669 0.000148489 0.000348422 3 1 -0.000040658 0.000150319 -0.000337088 4 6 0.000868547 0.000261955 0.000118578 5 1 -0.000039763 -0.000150405 -0.000337396 6 1 0.000188512 -0.000147326 0.000348076 7 6 -0.000249671 0.000049719 -0.000346848 8 1 -0.000019048 -0.000009360 -0.000093680 9 1 -0.000019843 0.000002589 -0.000024434 10 6 -0.000667223 -0.000049085 0.000245314 11 1 -0.000061781 0.000011364 0.000089637 12 6 -0.000666948 0.000044528 0.000244930 13 1 -0.000061674 -0.000011630 0.000089343 14 6 -0.000249251 -0.000051645 -0.000346198 15 1 -0.000019063 0.000009063 -0.000093331 16 1 -0.000019743 -0.000002737 -0.000024447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869938 RMS 0.000278952 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 = 0.000000476 at pt 13 Maximum DWI gradient std dev = 0.175566522 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.72689 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187341 -0.655882 -0.344034 2 1 0 1.507652 -1.250843 -0.970891 3 1 0 2.864876 -1.247715 0.286737 4 6 0 2.183086 0.670474 -0.343705 5 1 0 2.856809 1.266331 0.287360 6 1 0 1.499598 1.261370 -0.970278 7 6 0 -0.731400 -1.507085 0.520844 8 1 0 0.051244 -1.108431 1.180499 9 1 0 -0.786565 -2.602529 0.476400 10 6 0 -1.554733 -0.730045 -0.187404 11 1 0 -2.317171 -1.190685 -0.841840 12 6 0 -1.559855 0.719330 -0.187701 13 1 0 -2.325622 1.174300 -0.842216 14 6 0 -0.741927 1.502462 0.520099 15 1 0 0.043608 1.109619 1.179804 16 1 0 -0.804835 2.597470 0.475207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099502 0.000000 3 H 1.098723 1.850323 0.000000 4 C 1.326363 2.130970 2.131137 0.000000 5 H 2.131138 3.120831 2.514060 1.098723 0.000000 6 H 2.130968 2.512226 3.120830 1.099503 1.850324 7 C 3.160951 2.702645 3.613209 3.739443 4.541101 8 H 2.663065 2.601900 2.955459 3.167404 3.782643 9 H 3.647831 3.030700 3.899297 4.494880 5.317706 10 C 3.746086 3.203637 4.475013 3.994643 4.865452 11 H 4.563382 3.827472 5.303824 4.895340 5.837987 12 C 3.994638 3.728883 4.865450 3.746509 4.475692 13 H 4.895364 4.537826 5.837976 4.564077 5.304904 14 C 3.739757 3.855430 4.541691 3.161338 3.613976 15 H 3.167755 3.512933 3.783405 2.662949 2.955523 16 H 4.495394 4.716811 5.318623 3.648506 3.900622 6 7 8 9 10 6 H 0.000000 7 C 3.855534 0.000000 8 H 3.512766 1.098454 0.000000 9 H 4.716899 1.097732 1.852028 0.000000 10 C 3.729285 1.335397 2.143244 2.130003 0.000000 11 H 4.538369 2.114636 3.115446 2.464510 1.105345 12 C 3.204137 2.478971 2.794337 3.474730 1.449383 13 H 3.828354 3.404306 3.866746 4.286243 2.156288 14 C 2.702551 3.009565 2.807491 4.105466 2.478971 15 H 2.601113 2.807491 2.218063 3.868334 2.794336 16 H 3.030677 4.105465 3.868334 5.200031 3.474731 11 12 13 14 15 11 H 0.000000 12 C 2.156289 0.000000 13 H 2.365000 1.105344 0.000000 14 C 3.404308 1.335396 2.114635 0.000000 15 H 3.866745 2.143243 3.115446 1.098454 0.000000 16 H 4.286244 2.130003 2.464510 1.097732 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790814 2.1416864 1.5624403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0533311958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000403 0.000001 -0.000084 Rot= 1.000000 0.000001 -0.000308 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765568820895E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 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 0.000857040 -0.000262220 0.000100156 2 1 0.000208578 0.000151436 0.000342751 3 1 -0.000064881 0.000154617 -0.000336430 4 6 0.000855675 0.000268251 0.000099571 5 1 -0.000063985 -0.000154904 -0.000336776 6 1 0.000209413 -0.000150103 0.000342393 7 6 -0.000268004 0.000043716 -0.000306359 8 1 -0.000020446 -0.000007286 -0.000080245 9 1 -0.000021049 0.000002244 -0.000022059 10 6 -0.000633443 -0.000042721 0.000223775 11 1 -0.000058418 0.000009582 0.000078909 12 6 -0.000633108 0.000038360 0.000223322 13 1 -0.000058343 -0.000009820 0.000078582 14 6 -0.000267644 -0.000045732 -0.000305644 15 1 -0.000020429 0.000006981 -0.000079875 16 1 -0.000020956 -0.000002401 -0.000022072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857040 RMS 0.000272060 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188381094 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97631 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203054 -0.655814 -0.342566 2 1 0 1.501418 -1.250740 -0.944938 3 1 0 2.902846 -1.247619 0.263429 4 6 0 2.198801 0.670517 -0.342254 5 1 0 2.894784 1.266514 0.264020 6 1 0 1.493370 1.261213 -0.944357 7 6 0 -0.736141 -1.507092 0.516076 8 1 0 0.052406 -1.108388 1.168652 9 1 0 -0.791380 -2.602540 0.471836 10 6 0 -1.566549 -0.730093 -0.183863 11 1 0 -2.335322 -1.190738 -0.830832 12 6 0 -1.571658 0.719300 -0.184168 13 1 0 -2.343731 1.174240 -0.831245 14 6 0 -0.746667 1.502430 0.515342 15 1 0 0.044739 1.109568 1.168002 16 1 0 -0.809629 2.597442 0.470644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099583 0.000000 3 H 1.098714 1.850449 0.000000 4 C 1.326338 2.130915 2.131144 0.000000 5 H 2.131145 3.120836 2.514145 1.098714 0.000000 6 H 2.130914 2.511966 3.120834 1.099583 1.850450 7 C 3.178177 2.684576 3.656964 3.754011 4.576028 8 H 2.667189 2.566547 2.993965 3.170860 3.812824 9 H 3.663282 3.015217 3.940375 4.507419 5.347950 10 C 3.773674 3.203549 4.521437 4.020530 4.908210 11 H 4.595804 3.838906 5.351547 4.925572 5.881394 12 C 4.020508 3.728757 4.908188 3.774088 4.522104 13 H 4.925562 4.547376 5.881350 4.596460 5.352584 14 C 3.754315 3.842688 4.576590 3.178575 3.657730 15 H 3.171233 3.486759 3.813576 2.667138 2.994089 16 H 4.507909 4.706731 5.348823 3.663945 3.941667 6 7 8 9 10 6 H 0.000000 7 C 3.842798 0.000000 8 H 3.486574 1.098466 0.000000 9 H 4.706833 1.097731 1.852031 0.000000 10 C 3.729176 1.335372 2.143226 2.129996 0.000000 11 H 4.547949 2.114620 3.115439 2.464525 1.105339 12 C 3.204053 2.478962 2.794307 3.474737 1.449403 13 H 3.839753 3.404285 3.866710 4.286243 2.156293 14 C 2.684526 3.009540 2.807436 4.105443 2.478962 15 H 2.565851 2.807435 2.217969 3.868267 2.794305 16 H 3.015218 4.105443 3.868267 5.200014 3.474737 11 12 13 14 15 11 H 0.000000 12 C 2.156294 0.000000 13 H 2.364994 1.105339 0.000000 14 C 3.404286 1.335372 2.114620 0.000000 15 H 3.866709 2.143225 3.115438 1.098466 0.000000 16 H 4.286244 2.129996 2.464525 1.097731 1.852031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2936416 2.1157219 1.5466942 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9125256467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000403 0.000001 -0.000083 Rot= 1.000000 0.000001 -0.000291 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764081332493E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 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 0.000846142 -0.000257920 0.000077423 2 1 0.000221345 0.000148259 0.000324770 3 1 -0.000080956 0.000152596 -0.000323056 4 6 0.000844801 0.000263881 0.000076839 5 1 -0.000080098 -0.000153023 -0.000323409 6 1 0.000222145 -0.000146821 0.000324430 7 6 -0.000287294 0.000037148 -0.000260706 8 1 -0.000021687 -0.000005401 -0.000066730 9 1 -0.000022566 0.000001904 -0.000019080 10 6 -0.000600214 -0.000035711 0.000200272 11 1 -0.000055376 0.000007744 0.000067614 12 6 -0.000599843 0.000031570 0.000199803 13 1 -0.000055319 -0.000007969 0.000067290 14 6 -0.000286949 -0.000039284 -0.000259995 15 1 -0.000021655 0.000005101 -0.000066377 16 1 -0.000022479 -0.000002074 -0.000019089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846142 RMS 0.000263456 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 = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195534260 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22571 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219304 -0.655743 -0.341485 2 1 0 1.497162 -1.250647 -0.919246 3 1 0 2.939947 -1.247513 0.239548 4 6 0 2.215052 0.670562 -0.341190 5 1 0 2.931888 1.266681 0.240108 6 1 0 1.489118 1.261079 -0.918698 7 6 0 -0.741549 -1.507077 0.511905 8 1 0 0.052099 -1.108300 1.158234 9 1 0 -0.796773 -2.602530 0.467798 10 6 0 -1.578232 -0.730141 -0.180544 11 1 0 -2.352566 -1.190802 -0.820825 12 6 0 -1.583329 0.719271 -0.180857 13 1 0 -2.360933 1.174197 -0.821275 14 6 0 -0.752073 1.502372 0.511184 15 1 0 0.044404 1.109464 1.157628 16 1 0 -0.815000 2.597390 0.466605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099640 0.000000 3 H 1.098689 1.850526 0.000000 4 C 1.326312 2.130859 2.131136 0.000000 5 H 2.131136 3.120814 2.514207 1.098689 0.000000 6 H 2.130858 2.511739 3.120813 1.099640 1.850527 7 C 3.196825 2.669414 3.700671 3.769797 4.611046 8 H 2.674087 2.534639 3.033650 3.176632 3.844044 9 H 3.679896 3.002268 3.981362 4.520916 5.378248 10 C 3.801672 3.205410 4.567066 4.046823 4.950296 11 H 4.627963 3.851450 5.397991 4.955589 5.923702 12 C 4.046786 3.730311 4.950253 3.802076 4.567719 13 H 4.955547 4.557890 5.923627 4.628582 5.398985 14 C 3.770091 3.832010 4.611580 3.197231 3.701433 15 H 3.177024 3.463240 3.844786 2.674099 3.033830 16 H 4.521381 4.698305 5.379076 3.680546 3.982620 6 7 8 9 10 6 H 0.000000 7 C 3.832125 0.000000 8 H 3.463037 1.098472 0.000000 9 H 4.698419 1.097730 1.852028 0.000000 10 C 3.730745 1.335348 2.143201 2.129992 0.000000 11 H 4.558490 2.114610 3.115428 2.464553 1.105333 12 C 3.205915 2.478939 2.794245 3.474735 1.449421 13 H 3.852263 3.404263 3.866648 4.286254 2.156307 14 C 2.669405 3.009468 2.807307 4.105375 2.478939 15 H 2.534031 2.807306 2.217777 3.868118 2.794243 16 H 3.002291 4.105374 3.868119 5.199952 3.474736 11 12 13 14 15 11 H 0.000000 12 C 2.156307 0.000000 13 H 2.365013 1.105333 0.000000 14 C 3.404263 1.335348 2.114610 0.000000 15 H 3.866647 2.143199 3.115427 1.098473 0.000000 16 H 4.286255 2.129992 2.464553 1.097730 1.852029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3071518 2.0892170 1.5308029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7637529934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000402 0.000001 -0.000080 Rot= 1.000000 0.000001 -0.000271 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762663834928E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 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 0.000833535 -0.000245545 0.000053718 2 1 0.000225788 0.000140640 0.000299191 3 1 -0.000088938 0.000145621 -0.000301030 4 6 0.000832208 0.000251424 0.000053166 5 1 -0.000088139 -0.000146120 -0.000301360 6 1 0.000226538 -0.000139169 0.000298892 7 6 -0.000304120 0.000030627 -0.000214338 8 1 -0.000022664 -0.000003824 -0.000054101 9 1 -0.000024062 0.000001588 -0.000015833 10 6 -0.000567548 -0.000028697 0.000176271 11 1 -0.000052557 0.000005999 0.000056605 12 6 -0.000567153 0.000024790 0.000175819 13 1 -0.000052503 -0.000006221 0.000056306 14 6 -0.000303778 -0.000032879 -0.000213678 15 1 -0.000022632 0.000003536 -0.000053781 16 1 -0.000023973 -0.000001769 -0.000015847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833535 RMS 0.000253419 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 = 0.000000434 at pt 11 Maximum DWI gradient std dev = 0.197029856 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47510 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.236076 -0.655672 -0.340805 2 1 0 1.494955 -1.250566 -0.894100 3 1 0 2.976048 -1.247398 0.215391 4 6 0 2.231825 0.670608 -0.340525 5 1 0 2.967989 1.266832 0.215920 6 1 0 1.486911 1.260970 -0.893582 7 6 0 -0.747614 -1.507042 0.508362 8 1 0 0.050379 -1.108172 1.149263 9 1 0 -0.802766 -2.602501 0.464348 10 6 0 -1.589774 -0.730188 -0.177465 11 1 0 -2.368912 -1.190874 -0.811862 12 6 0 -1.594858 0.719242 -0.177786 13 1 0 -2.377238 1.174169 -0.812349 14 6 0 -0.758136 1.502289 0.507653 15 1 0 0.042658 1.109309 1.148699 16 1 0 -0.820971 2.597314 0.463154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099680 0.000000 3 H 1.098659 1.850572 0.000000 4 C 1.326287 2.130806 2.131116 0.000000 5 H 2.131117 3.120780 2.514243 1.098659 0.000000 6 H 2.130804 2.511549 3.120779 1.099680 1.850573 7 C 3.216881 2.657404 3.744183 3.786797 4.646032 8 H 2.683716 2.506474 3.074254 3.184688 3.876110 9 H 3.697699 2.992095 4.022153 4.535395 5.408516 10 C 3.830060 3.209347 4.611786 4.073504 4.991598 11 H 4.659855 3.865203 5.443073 4.985384 5.964828 12 C 4.073453 3.733657 4.991537 3.830451 4.612422 13 H 4.985312 4.569453 5.964722 4.660435 5.444022 14 C 3.787081 3.823551 4.646539 3.217292 3.744938 15 H 3.185100 3.442558 3.876843 2.683785 3.074484 16 H 4.535835 4.691677 5.409302 3.698332 4.023372 6 7 8 9 10 6 H 0.000000 7 C 3.823669 0.000000 8 H 3.442336 1.098474 0.000000 9 H 4.691802 1.097729 1.852021 0.000000 10 C 3.734103 1.335325 2.143171 2.129991 0.000000 11 H 4.570076 2.114606 3.115416 2.464592 1.105327 12 C 3.209850 2.478903 2.794156 3.474726 1.449439 13 H 3.865978 3.404239 3.866565 4.286275 2.156328 14 C 2.657430 3.009349 2.807110 4.105261 2.478903 15 H 2.505949 2.807108 2.217495 3.867895 2.794154 16 H 2.992134 4.105261 3.867897 5.199847 3.474726 11 12 13 14 15 11 H 0.000000 12 C 2.156329 0.000000 13 H 2.365058 1.105326 0.000000 14 C 3.404239 1.335325 2.114606 0.000000 15 H 3.866563 2.143169 3.115415 1.098473 0.000000 16 H 4.286276 2.129991 2.464593 1.097729 1.852022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3195039 2.0622391 1.5147972 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6068919343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000399 0.000001 -0.000075 Rot= 1.000000 0.000001 -0.000249 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761315960606E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 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 0.000816468 -0.000229831 0.000031754 2 1 0.000224642 0.000131378 0.000271970 3 1 -0.000091698 0.000136417 -0.000276187 4 6 0.000815129 0.000235589 0.000031265 5 1 -0.000090961 -0.000136935 -0.000276475 6 1 0.000225343 -0.000129926 0.000271723 7 6 -0.000316180 0.000024665 -0.000171175 8 1 -0.000023367 -0.000002585 -0.000042941 9 1 -0.000025242 0.000001305 -0.000012698 10 6 -0.000535343 -0.000022293 0.000153165 11 1 -0.000049800 0.000004469 0.000046554 12 6 -0.000534925 0.000018622 0.000152734 13 1 -0.000049750 -0.000004688 0.000046285 14 6 -0.000315827 -0.000027001 -0.000170598 15 1 -0.000023335 0.000002309 -0.000042660 16 1 -0.000025153 -0.000001496 -0.000012715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816468 RMS 0.000242676 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 = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194729417 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72449 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253288 -0.655599 -0.340501 2 1 0 1.494593 -1.250495 -0.869508 3 1 0 3.011158 -1.247276 0.191047 4 6 0 2.249036 0.670656 -0.340236 5 1 0 3.003097 1.266970 0.191549 6 1 0 1.486545 1.260884 -0.869016 7 6 0 -0.754274 -1.506988 0.505430 8 1 0 0.047368 -1.108012 1.141687 9 1 0 -0.809316 -2.602454 0.461485 10 6 0 -1.601151 -0.730234 -0.174639 11 1 0 -2.384384 -1.190955 -0.803936 12 6 0 -1.606223 0.719213 -0.174967 13 1 0 -2.392670 1.174155 -0.804460 14 6 0 -0.764792 1.502184 0.504732 15 1 0 0.039625 1.109115 1.141163 16 1 0 -0.827497 2.597217 0.460288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099713 0.000000 3 H 1.098632 1.850610 0.000000 4 C 1.326262 2.130759 2.131093 0.000000 5 H 2.131094 3.120746 2.514259 1.098633 0.000000 6 H 2.130758 2.511391 3.120744 1.099713 1.850611 7 C 3.238193 2.648329 3.787449 3.804886 4.680941 8 H 2.695856 2.481867 3.115632 3.194855 3.908917 9 H 3.716580 2.984515 4.062716 4.550771 5.438731 10 C 3.858727 3.215143 4.655583 4.100469 5.032098 11 H 4.691415 3.879987 5.486806 5.014897 6.004776 12 C 4.100406 3.738608 5.032023 3.859105 4.656200 13 H 5.014796 4.581918 6.004642 4.691955 5.487709 14 C 3.805161 3.817145 4.681424 3.238606 3.788192 15 H 3.195285 3.424542 3.909644 2.695976 3.115903 16 H 4.551187 4.686720 5.439475 3.717193 4.063893 6 7 8 9 10 6 H 0.000000 7 C 3.817262 0.000000 8 H 3.424299 1.098470 0.000000 9 H 4.686853 1.097728 1.852009 0.000000 10 C 3.739061 1.335305 2.143139 2.129992 0.000000 11 H 4.582559 2.114609 3.115405 2.464642 1.105320 12 C 3.215638 2.478856 2.794046 3.474709 1.449456 13 H 3.880722 3.404216 3.866467 4.286305 2.156357 14 C 2.648382 3.009190 2.806856 4.105107 2.478856 15 H 2.481418 2.806854 2.217141 3.867610 2.794044 16 H 2.984564 4.105107 3.867612 5.199703 3.474709 11 12 13 14 15 11 H 0.000000 12 C 2.156358 0.000000 13 H 2.365125 1.105320 0.000000 14 C 3.404216 1.335305 2.114609 0.000000 15 H 3.866465 2.143137 3.115403 1.098469 0.000000 16 H 4.286305 2.129992 2.464642 1.097727 1.852010 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306994 2.0349732 1.4987560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4430590870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000394 0.000001 -0.000069 Rot= 1.000000 0.000001 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760034880096E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 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 0.000793977 -0.000215536 0.000013230 2 1 0.000221956 0.000123162 0.000247892 3 1 -0.000093379 0.000127837 -0.000253588 4 6 0.000792597 0.000221129 0.000012820 5 1 -0.000092690 -0.000128355 -0.000253824 6 1 0.000222620 -0.000121747 0.000247697 7 6 -0.000322813 0.000019514 -0.000133354 8 1 -0.000023815 -0.000001641 -0.000033395 9 1 -0.000025969 0.000001061 -0.000009920 10 6 -0.000503434 -0.000016856 0.000131754 11 1 -0.000046990 0.000003205 0.000037768 12 6 -0.000503005 0.000013423 0.000131353 13 1 -0.000046939 -0.000003421 0.000037532 14 6 -0.000322448 -0.000021896 -0.000132872 15 1 -0.000023786 0.000001378 -0.000033153 16 1 -0.000025880 -0.000001256 -0.000009941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793977 RMS 0.000231974 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 = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191776983 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.97390 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270825 -0.655525 -0.340529 2 1 0 1.495730 -1.250429 -0.845263 3 1 0 3.045383 -1.247151 0.166416 4 6 0 2.266569 0.670706 -0.340276 5 1 0 3.037314 1.267099 0.166895 6 1 0 1.487674 1.260813 -0.844792 7 6 0 -0.761442 -1.506921 0.503067 8 1 0 0.043209 -1.107831 1.135428 9 1 0 -0.816341 -2.602394 0.459166 10 6 0 -1.612331 -0.730279 -0.172068 11 1 0 -2.399004 -1.191043 -0.797019 12 6 0 -1.617391 0.719184 -0.172405 13 1 0 -2.407253 1.174154 -0.797579 14 6 0 -0.771954 1.502061 0.502378 15 1 0 0.035446 1.108891 1.134942 16 1 0 -0.834497 2.597104 0.457966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099745 0.000000 3 H 1.098614 1.850656 0.000000 4 C 1.326239 2.130720 2.131071 0.000000 5 H 2.131072 3.120720 2.514263 1.098615 0.000000 6 H 2.130718 2.511256 3.120719 1.099745 1.850657 7 C 3.260548 2.641705 3.830500 3.823891 4.715797 8 H 2.710222 2.460343 3.157759 3.206903 3.942463 9 H 3.736363 2.979096 4.103084 4.566906 5.468917 10 C 3.887528 3.222389 4.698514 4.127581 5.071845 11 H 4.722549 3.895485 5.529259 5.044036 6.043604 12 C 4.127508 3.744814 5.071759 3.887889 4.699108 13 H 5.043911 4.595013 6.043446 4.723050 5.530114 14 C 3.824157 3.812444 4.716259 3.260957 3.831225 15 H 3.207351 3.408817 3.943184 2.710385 3.158063 16 H 4.567299 4.683148 5.469622 3.736952 4.104212 6 7 8 9 10 6 H 0.000000 7 C 3.812558 0.000000 8 H 3.408552 1.098461 0.000000 9 H 4.683286 1.097726 1.851992 0.000000 10 C 3.745269 1.335288 2.143107 2.129994 0.000000 11 H 4.595667 2.114619 3.115394 2.464698 1.105315 12 C 3.222871 2.478801 2.793922 3.474686 1.449471 13 H 3.896177 3.404193 3.866359 4.286341 2.156392 14 C 2.641777 3.009000 2.806560 4.104923 2.478801 15 H 2.459958 2.806558 2.216735 3.867279 2.793921 16 H 2.979149 4.104923 3.867281 5.199530 3.474686 11 12 13 14 15 11 H 0.000000 12 C 2.156392 0.000000 13 H 2.365211 1.105315 0.000000 14 C 3.404193 1.335288 2.114618 0.000000 15 H 3.866357 2.143105 3.115393 1.098461 0.000000 16 H 4.286342 2.129994 2.464699 1.097726 1.851992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3408046 2.0076420 1.4827729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2739649049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000388 0.000001 -0.000061 Rot= 1.000000 0.000001 -0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758816999615E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 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 0.000766631 -0.000205689 -0.000001445 2 1 0.000221073 0.000117625 0.000229255 3 1 -0.000097350 0.000121755 -0.000235891 4 6 0.000765187 0.000211076 -0.000001771 5 1 -0.000096687 -0.000122281 -0.000236076 6 1 0.000221720 -0.000116239 0.000229104 7 6 -0.000324628 0.000015181 -0.000101124 8 1 -0.000024064 -0.000000923 -0.000025295 9 1 -0.000026248 0.000000849 -0.000007577 10 6 -0.000471766 -0.000012438 0.000112203 11 1 -0.000044063 0.000002198 0.000030207 12 6 -0.000471331 0.000009242 0.000111827 13 1 -0.000044010 -0.000002409 0.000030000 14 6 -0.000324261 -0.000017572 -0.000100729 15 1 -0.000024042 0.000000673 -0.000025088 16 1 -0.000026160 -0.000001046 -0.000007601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766631 RMS 0.000221812 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 = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191289054 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22332 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288577 -0.655452 -0.340842 2 1 0 1.498007 -1.250366 -0.821048 3 1 0 3.078851 -1.247027 0.141283 4 6 0 2.284315 0.670757 -0.340599 5 1 0 3.070771 1.267223 0.141742 6 1 0 1.489939 1.260752 -0.820595 7 6 0 -0.769035 -1.506844 0.501231 8 1 0 0.038020 -1.107637 1.130424 9 1 0 -0.823758 -2.602325 0.457341 10 6 0 -1.623283 -0.730322 -0.169760 11 1 0 -2.412784 -1.191134 -0.791088 12 6 0 -1.628330 0.719155 -0.170105 13 1 0 -2.420996 1.174162 -0.791682 14 6 0 -0.779541 1.501927 0.500550 15 1 0 0.030239 1.108649 1.129974 16 1 0 -0.841888 2.596980 0.456135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099782 0.000000 3 H 1.098607 1.850718 0.000000 4 C 1.326216 2.130687 2.131055 0.000000 5 H 2.131055 3.120706 2.514263 1.098607 0.000000 6 H 2.130686 2.511131 3.120705 1.099782 1.850719 7 C 3.283740 2.636984 3.873408 3.843640 4.750662 8 H 2.726555 2.441347 3.200700 3.220627 3.976812 9 H 3.756865 2.975342 4.143317 4.583655 5.499123 10 C 3.916314 3.230646 4.740653 4.154699 5.110906 11 H 4.753154 3.911354 5.570502 5.072703 6.081370 12 C 4.154619 3.751896 5.110811 3.916657 4.741221 13 H 5.072555 4.608447 6.081191 4.753613 5.571305 14 C 3.843900 3.809063 4.751105 3.284141 3.874110 15 H 3.221093 3.394965 3.977531 2.726755 3.201028 16 H 4.584026 4.680638 5.499792 3.757427 4.144393 6 7 8 9 10 6 H 0.000000 7 C 3.809170 0.000000 8 H 3.394674 1.098448 0.000000 9 H 4.680778 1.097725 1.851970 0.000000 10 C 3.752348 1.335273 2.143075 2.129998 0.000000 11 H 4.609107 2.114632 3.115384 2.464759 1.105309 12 C 3.231110 2.478740 2.793791 3.474659 1.449486 13 H 3.912001 3.404173 3.866246 4.286383 2.156430 14 C 2.637068 3.008789 2.806238 4.104718 2.478740 15 H 2.441020 2.806236 2.216300 3.866921 2.793789 16 H 2.975393 4.104718 3.866923 5.199337 3.474659 11 12 13 14 15 11 H 0.000000 12 C 2.156431 0.000000 13 H 2.365310 1.105309 0.000000 14 C 3.404173 1.335273 2.114632 0.000000 15 H 3.866244 2.143074 3.115383 1.098447 0.000000 16 H 4.286384 2.129998 2.464760 1.097725 1.851970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498962 1.9804494 1.4669338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1013483962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000380 0.000001 -0.000053 Rot= 1.000000 0.000001 -0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757658832691E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=3.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 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 0.000735734 -0.000201367 -0.000012750 2 1 0.000223850 0.000115300 0.000216215 3 1 -0.000105413 0.000118869 -0.000223511 4 6 0.000734205 0.000206519 -0.000012998 5 1 -0.000104752 -0.000119427 -0.000223653 6 1 0.000224499 -0.000113921 0.000216102 7 6 -0.000322795 0.000011531 -0.000073578 8 1 -0.000024184 -0.000000369 -0.000018356 9 1 -0.000026174 0.000000669 -0.000005611 10 6 -0.000440368 -0.000008903 0.000094222 11 1 -0.000041017 0.000001403 0.000023651 12 6 -0.000439935 0.000005937 0.000093868 13 1 -0.000040960 -0.000001607 0.000023470 14 6 -0.000322434 -0.000013900 -0.000073253 15 1 -0.000024168 0.000000131 -0.000018180 16 1 -0.000026089 -0.000000864 -0.000005636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735734 RMS 0.000212468 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 = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195042868 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47275 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306444 -0.655380 -0.341402 2 1 0 1.501127 -1.250303 -0.796534 3 1 0 3.111665 -1.246905 0.115391 4 6 0 2.302174 0.670809 -0.341168 5 1 0 3.103570 1.267346 0.115835 6 1 0 1.493044 1.260694 -0.796094 7 6 0 -0.776990 -1.506763 0.499893 8 1 0 0.031881 -1.107441 1.126647 9 1 0 -0.831498 -2.602252 0.455967 10 6 0 -1.633969 -0.730364 -0.167723 11 1 0 -2.425712 -1.191228 -0.786144 12 6 0 -1.639005 0.719126 -0.168076 13 1 0 -2.433889 1.174177 -0.786773 14 6 0 -0.787488 1.501786 0.499219 15 1 0 0.024085 1.108398 1.126232 16 1 0 -0.849602 2.596849 0.454755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099825 0.000000 3 H 1.098610 1.850798 0.000000 4 C 1.326196 2.130659 2.131044 0.000000 5 H 2.131044 3.120705 2.514264 1.098610 0.000000 6 H 2.130658 2.511010 3.120704 1.099825 1.850799 7 C 3.307597 2.633687 3.916249 3.863994 4.785595 8 H 2.744661 2.424400 3.244559 3.235874 4.012060 9 H 3.777935 2.972820 4.183479 4.600897 5.529398 10 C 3.944952 3.239532 4.782051 4.181697 5.149323 11 H 4.783120 3.927297 5.610563 5.100794 6.118097 12 C 4.181611 3.759526 5.149223 3.945274 4.782590 13 H 5.100626 4.621963 6.117900 4.783538 5.611313 14 C 3.864249 3.806669 4.786023 3.307987 3.916922 15 H 3.236360 3.382625 4.012780 2.744893 3.244903 16 H 4.601248 4.678913 5.530031 3.778467 4.184497 6 7 8 9 10 6 H 0.000000 7 C 3.806764 0.000000 8 H 3.382306 1.098431 0.000000 9 H 4.679049 1.097724 1.851944 0.000000 10 C 3.759969 1.335260 2.143044 2.130003 0.000000 11 H 4.622625 2.114649 3.115374 2.464822 1.105305 12 C 3.239973 2.478676 2.793656 3.474630 1.449499 13 H 3.927896 3.404154 3.866132 4.286429 2.156472 14 C 2.633778 3.008567 2.805904 4.104502 2.478676 15 H 2.424123 2.805902 2.215853 3.866549 2.793654 16 H 2.972864 4.104502 3.866550 5.199132 3.474630 11 12 13 14 15 11 H 0.000000 12 C 2.156472 0.000000 13 H 2.365419 1.105305 0.000000 14 C 3.404154 1.335260 2.114649 0.000000 15 H 3.866131 2.143042 3.115373 1.098430 0.000000 16 H 4.286429 2.130004 2.464823 1.097724 1.851944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3580264 1.9535592 1.4513100 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9266872580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000371 0.000001 -0.000045 Rot= 1.000000 0.000001 -0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756557157130E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 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 0.000702610 -0.000202358 -0.000021484 2 1 0.000230906 0.000116028 0.000207779 3 1 -0.000118074 0.000119086 -0.000215596 4 6 0.000700983 0.000207256 -0.000021662 5 1 -0.000117394 -0.000119708 -0.000215703 6 1 0.000231577 -0.000114625 0.000207695 7 6 -0.000318482 0.000008453 -0.000049522 8 1 -0.000024263 0.000000054 -0.000012322 9 1 -0.000025855 0.000000515 -0.000003923 10 6 -0.000409316 -0.000006066 0.000077442 11 1 -0.000037847 0.000000779 0.000017863 12 6 -0.000408886 0.000003325 0.000077101 13 1 -0.000037784 -0.000000974 0.000017701 14 6 -0.000318144 -0.000010776 -0.000049250 15 1 -0.000024258 -0.000000279 -0.000012169 16 1 -0.000025771 -0.000000708 -0.000003951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702610 RMS 0.000204111 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 = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203938177 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72218 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324347 -0.655308 -0.342183 2 1 0 1.504876 -1.250236 -0.771424 3 1 0 3.143880 -1.246788 0.088494 4 6 0 2.320067 0.670862 -0.341954 5 1 0 3.135766 1.267471 0.088927 6 1 0 1.496774 1.260635 -0.770996 7 6 0 -0.785259 -1.506680 0.499043 8 1 0 0.024839 -1.107247 1.124103 9 1 0 -0.839511 -2.602177 0.455024 10 6 0 -1.644352 -0.730404 -0.165974 11 1 0 -2.437756 -1.191321 -0.782216 12 6 0 -1.649375 0.719098 -0.166336 13 1 0 -2.445897 1.174198 -0.782880 14 6 0 -0.795750 1.501642 0.498376 15 1 0 0.017027 1.108145 1.123721 16 1 0 -0.857589 2.596715 0.453804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099873 0.000000 3 H 1.098620 1.850893 0.000000 4 C 1.326177 2.130633 2.131041 0.000000 5 H 2.131041 3.120714 2.514272 1.098620 0.000000 6 H 2.130632 2.510884 3.120713 1.099873 1.850894 7 C 3.331988 2.631458 3.959069 3.884844 4.820638 8 H 2.764413 2.409145 3.289434 3.252548 4.048301 9 H 3.799452 2.971207 4.223604 4.618538 5.559769 10 C 3.973318 3.248759 4.822714 4.208459 5.187100 11 H 4.812334 3.943087 5.649413 5.128199 6.153754 12 C 4.208370 3.767454 5.186997 3.973618 4.823219 13 H 5.128014 4.635366 6.153541 4.812709 5.650106 14 C 3.885096 3.805011 4.821053 3.332366 3.959710 15 H 3.253055 3.371533 4.049026 2.764672 3.289790 16 H 4.618870 4.677762 5.560370 3.799952 4.224560 6 7 8 9 10 6 H 0.000000 7 C 3.805089 0.000000 8 H 3.371180 1.098410 0.000000 9 H 4.677892 1.097723 1.851913 0.000000 10 C 3.767885 1.335250 2.143013 2.130010 0.000000 11 H 4.636026 2.114668 3.115364 2.464886 1.105300 12 C 3.249174 2.478611 2.793522 3.474599 1.449511 13 H 3.943636 3.404137 3.866020 4.286477 2.156515 14 C 2.631549 3.008340 2.805567 4.104282 2.478611 15 H 2.408912 2.805565 2.215406 3.866175 2.793520 16 H 2.971240 4.104282 3.866176 5.198924 3.474599 11 12 13 14 15 11 H 0.000000 12 C 2.156515 0.000000 13 H 2.365533 1.105300 0.000000 14 C 3.404137 1.335250 2.114668 0.000000 15 H 3.866019 2.143012 3.115363 1.098410 0.000000 16 H 4.286478 2.130010 2.464886 1.097723 1.851913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3652109 1.9270963 1.4359596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7511379242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000360 0.000001 -0.000036 Rot= 1.000000 0.000001 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755508937511E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-09 NDo= 51 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 0.000668268 -0.000207950 -0.000028373 2 1 0.000242186 0.000119380 0.000202617 3 1 -0.000135159 0.000121992 -0.000210878 4 6 0.000666527 0.000212587 -0.000028488 5 1 -0.000134442 -0.000122709 -0.000210956 6 1 0.000242895 -0.000117926 0.000202556 7 6 -0.000312616 0.000005897 -0.000027961 8 1 -0.000024401 0.000000357 -0.000007032 9 1 -0.000025377 0.000000389 -0.000002422 10 6 -0.000378649 -0.000003812 0.000061561 11 1 -0.000034536 0.000000303 0.000012687 12 6 -0.000378221 0.000001289 0.000061225 13 1 -0.000034467 -0.000000486 0.000012541 14 6 -0.000312306 -0.000008162 -0.000027727 15 1 -0.000024408 -0.000000571 -0.000006898 16 1 -0.000025296 -0.000000578 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668268 RMS 0.000196862 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 = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217933737 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97161 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342214 -0.655237 -0.343168 2 1 0 1.509121 -1.250164 -0.745479 3 1 0 3.175491 -1.246678 0.060380 4 6 0 2.337923 0.670915 -0.342943 5 1 0 3.167354 1.267600 0.060805 6 1 0 1.500996 1.260572 -0.745057 7 6 0 -0.793812 -1.506598 0.498685 8 1 0 0.016915 -1.107061 1.122820 9 1 0 -0.847764 -2.602103 0.454510 10 6 0 -1.654390 -0.730442 -0.164533 11 1 0 -2.448865 -1.191413 -0.779347 12 6 0 -1.659401 0.719071 -0.164904 13 1 0 -2.456971 1.174223 -0.780047 14 6 0 -0.804295 1.501498 0.498022 15 1 0 0.009088 1.107895 1.122472 16 1 0 -0.865815 2.596581 0.453281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099926 0.000000 3 H 1.098637 1.851002 0.000000 4 C 1.326159 2.130608 2.131045 0.000000 5 H 2.131045 3.120732 2.514292 1.098637 0.000000 6 H 2.130607 2.510749 3.120731 1.099926 1.851003 7 C 3.356813 2.630057 4.001879 3.906106 4.855796 8 H 2.785728 2.395348 3.335396 3.270587 4.085604 9 H 3.821327 2.970289 4.263695 4.636505 5.590240 10 C 4.001301 3.258129 4.862595 4.234878 5.224191 11 H 4.840680 3.958567 5.686965 5.154809 6.188257 12 C 4.234788 3.775511 5.224089 4.001577 4.863065 13 H 5.154606 4.648519 6.188029 4.841010 5.687599 14 C 3.906358 3.803923 4.856202 3.357175 4.002483 15 H 3.271118 3.361514 4.086338 2.786013 3.335760 16 H 4.636820 4.677049 5.590811 3.821793 4.264585 6 7 8 9 10 6 H 0.000000 7 C 3.803981 0.000000 8 H 3.361123 1.098387 0.000000 9 H 4.677167 1.097722 1.851880 0.000000 10 C 3.775924 1.335241 2.142984 2.130017 0.000000 11 H 4.649173 2.114688 3.115353 2.464949 1.105297 12 C 3.258514 2.478547 2.793390 3.474569 1.449522 13 H 3.959063 3.404123 3.865911 4.286527 2.156558 14 C 2.630145 3.008114 2.805234 4.104062 2.478548 15 H 2.395155 2.805233 2.214970 3.865806 2.793389 16 H 2.970308 4.104062 3.865807 5.198716 3.474569 11 12 13 14 15 11 H 0.000000 12 C 2.156558 0.000000 13 H 2.365650 1.105297 0.000000 14 C 3.404123 1.335241 2.114688 0.000000 15 H 3.865910 2.142983 3.115352 1.098386 0.000000 16 H 4.286527 2.130017 2.464949 1.097722 1.851879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714334 1.9011578 1.4209318 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5755929560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000348 0.000001 -0.000027 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754511291279E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 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 0.000633330 -0.000217332 -0.000033924 2 1 0.000257361 0.000124894 0.000199458 3 1 -0.000156252 0.000127116 -0.000208108 4 6 0.000631463 0.000221703 -0.000033983 5 1 -0.000155483 -0.000127955 -0.000208164 6 1 0.000258123 -0.000123361 0.000199416 7 6 -0.000305779 0.000003893 -0.000008313 8 1 -0.000024695 0.000000536 -0.000002423 9 1 -0.000024796 0.000000294 -0.000001041 10 6 -0.000348382 -0.000002102 0.000046460 11 1 -0.000031038 -0.000000029 0.000008059 12 6 -0.000347954 -0.000000204 0.000046117 13 1 -0.000030958 -0.000000141 0.000007923 14 6 -0.000305503 -0.000006091 -0.000008102 15 1 -0.000024721 -0.000000741 -0.000002302 16 1 -0.000024716 -0.000000479 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633330 RMS 0.000190820 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 = 0.000000363 at pt 17 Maximum DWI gradient std dev = 0.236756427 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22104 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359983 -0.655168 -0.344345 2 1 0 1.513791 -1.250084 -0.718508 3 1 0 3.206441 -1.246578 0.030879 4 6 0 2.355678 0.670968 -0.344123 5 1 0 3.198280 1.267735 0.031299 6 1 0 1.505641 1.260501 -0.718091 7 6 0 -0.802625 -1.506519 0.498826 8 1 0 0.008121 -1.106885 1.122831 9 1 0 -0.856232 -2.602031 0.454433 10 6 0 -1.664041 -0.730479 -0.163423 11 1 0 -2.458985 -1.191503 -0.777586 12 6 0 -1.669040 0.719045 -0.163804 13 1 0 -2.467053 1.174252 -0.778325 14 6 0 -0.813100 1.501355 0.498170 15 1 0 0.000275 1.107650 1.122519 16 1 0 -0.874256 2.596448 0.453192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099984 0.000000 3 H 1.098658 1.851123 0.000000 4 C 1.326143 2.130582 2.131057 0.000000 5 H 2.131057 3.120757 2.514326 1.098658 0.000000 6 H 2.130581 2.510598 3.120756 1.099984 1.851124 7 C 3.381985 2.629343 4.044645 3.927708 4.891043 8 H 2.808542 2.382872 3.382473 3.289946 4.124000 9 H 3.843483 2.969943 4.303715 4.654738 5.620782 10 C 4.028793 3.267526 4.901603 4.260851 5.260508 11 H 4.868039 3.973647 5.723085 5.180509 6.221478 12 C 4.260761 3.783593 5.260408 4.029042 4.902033 13 H 5.180289 4.661341 6.221235 4.868322 5.723654 14 C 3.927962 3.803307 4.891442 3.382330 4.045209 15 H 3.290507 3.352465 4.124750 2.808853 3.382842 16 H 4.655037 4.676693 5.621324 3.843912 4.304534 6 7 8 9 10 6 H 0.000000 7 C 3.803338 0.000000 8 H 3.352026 1.098361 0.000000 9 H 4.676795 1.097721 1.851844 0.000000 10 C 3.783986 1.335234 2.142955 2.130026 0.000000 11 H 4.661987 2.114709 3.115342 2.465011 1.105294 12 C 3.267875 2.478485 2.793263 3.474539 1.449533 13 H 3.974086 3.404111 3.865807 4.286578 2.156602 14 C 2.629422 3.007893 2.804911 4.103846 2.478486 15 H 2.382716 2.804910 2.214549 3.865447 2.793263 16 H 2.969944 4.103846 3.865447 5.198511 3.474539 11 12 13 14 15 11 H 0.000000 12 C 2.156602 0.000000 13 H 2.365769 1.105294 0.000000 14 C 3.404111 1.335234 2.114709 0.000000 15 H 3.865807 2.142955 3.115341 1.098361 0.000000 16 H 4.286578 2.130026 2.465011 1.097721 1.851843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766564 1.8758224 1.4062704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4007657250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000334 0.000001 -0.000017 Rot= 1.000000 0.000001 -0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753561561215E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-09 NDo= 51 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 0.000598089 -0.000229782 -0.000038410 2 1 0.000276015 0.000132156 0.000197196 3 1 -0.000180893 0.000134039 -0.000206191 4 6 0.000596079 0.000233886 -0.000038422 5 1 -0.000180057 -0.000135022 -0.000206229 6 1 0.000276844 -0.000130522 0.000197169 7 6 -0.000298269 0.000002529 0.000009633 8 1 -0.000025228 0.000000578 0.000001489 9 1 -0.000024140 0.000000234 0.000000252 10 6 -0.000318497 -0.000000973 0.000032172 11 1 -0.000027302 -0.000000210 0.000003999 12 6 -0.000318075 -0.000001120 0.000031835 13 1 -0.000027212 0.000000054 0.000003879 14 6 -0.000298020 -0.000004660 0.000009819 15 1 -0.000025269 -0.000000773 0.000001589 16 1 -0.000024066 -0.000000414 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598089 RMS 0.000186054 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 = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.260004959 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.47047 # 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 2.377592 -0.655100 -0.345706 2 1 0 1.518869 -1.249995 -0.690372 3 1 0 3.236629 -1.246488 -0.000135 4 6 0 2.373273 0.671021 -0.345486 5 1 0 3.228440 1.267877 0.000282 6 1 0 1.510692 1.260421 -0.689957 7 6 0 -0.811673 -1.506444 0.499478 8 1 0 -0.001532 -1.106720 1.124163 9 1 0 -0.864893 -2.601963 0.454804 10 6 0 -1.673266 -0.730514 -0.162662 11 1 0 -2.468060 -1.191589 -0.776975 12 6 0 -1.678252 0.719020 -0.163053 13 1 0 -2.476091 1.174285 -0.777753 14 6 0 -0.822142 1.501215 0.498826 15 1 0 -0.009396 1.107411 1.123886 16 1 0 -0.882891 2.596318 0.453553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100045 0.000000 3 H 1.098683 1.851254 0.000000 4 C 1.326128 2.130552 2.131077 0.000000 5 H 2.131077 3.120787 2.514378 1.098683 0.000000 6 H 2.130551 2.510429 3.120787 1.100046 1.851255 7 C 3.407423 2.629246 4.087290 3.949582 4.926314 8 H 2.832791 2.371642 3.430637 3.310578 4.163477 9 H 3.865850 2.970113 4.343589 4.673179 5.651338 10 C 4.055693 3.276898 4.939607 4.286281 5.295927 11 H 4.894299 3.988297 5.757602 5.205191 6.253257 12 C 4.286192 3.791657 5.295831 4.055914 4.939995 13 H 5.204955 4.673807 6.253000 4.894534 5.758105 14 C 3.949839 3.803115 4.926709 3.407750 4.087812 15 H 3.311172 3.344322 4.164246 2.833125 3.431008 16 H 4.673466 4.676658 5.651852 3.866243 4.344336 6 7 8 9 10 6 H 0.000000 7 C 3.803114 0.000000 8 H 3.343832 1.098335 0.000000 9 H 4.676739 1.097720 1.851806 0.000000 10 C 3.792025 1.335230 2.142929 2.130035 0.000000 11 H 4.674441 2.114731 3.115332 2.465072 1.105292 12 C 3.277210 2.478425 2.793142 3.474510 1.449542 13 H 3.988679 3.404102 3.865709 4.286630 2.156646 14 C 2.629316 3.007677 2.804599 4.103637 2.478426 15 H 2.371519 2.804598 2.214145 3.865100 2.793141 16 H 2.970096 4.103637 3.865100 5.198312 3.474511 11 12 13 14 15 11 H 0.000000 12 C 2.156646 0.000000 13 H 2.365888 1.105292 0.000000 14 C 3.404102 1.335230 2.114730 0.000000 15 H 3.865709 2.142928 3.115331 1.098334 0.000000 16 H 4.286630 2.130035 2.465072 1.097720 1.851805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808361 1.8511568 1.3920147 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2272574377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000319 0.000001 -0.000006 Rot= 1.000000 0.000001 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752657477698E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-09 NDo= 51 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 0.000562600 -0.000244651 -0.000041960 2 1 0.000297668 0.000140796 0.000194876 3 1 -0.000208596 0.000142386 -0.000204150 4 6 0.000560450 0.000248487 -0.000041927 5 1 -0.000207688 -0.000143541 -0.000204176 6 1 0.000298569 -0.000139034 0.000194858 7 6 -0.000290159 0.000001904 0.000025793 8 1 -0.000026050 0.000000472 0.000004650 9 1 -0.000023413 0.000000216 0.000001457 10 6 -0.000288979 -0.000000487 0.000018890 11 1 -0.000023273 -0.000000224 0.000000558 12 6 -0.000288567 -0.000001392 0.000018552 13 1 -0.000023165 0.000000083 0.000000451 14 6 -0.000289943 -0.000003964 0.000025968 15 1 -0.000026115 -0.000000660 0.000004735 16 1 -0.000023339 -0.000000390 0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562600 RMS 0.000182584 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 = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.289554757 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.71989 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394985 -0.655035 -0.347241 2 1 0 1.524378 -1.249894 -0.660975 3 1 0 3.265920 -1.246410 -0.032743 4 6 0 2.390650 0.671073 -0.347021 5 1 0 3.257700 1.268026 -0.032327 6 1 0 1.516171 1.260330 -0.660559 7 6 0 -0.820934 -1.506372 0.500643 8 1 0 -0.012023 -1.106566 1.126819 9 1 0 -0.873729 -2.601897 0.455635 10 6 0 -1.682027 -0.730547 -0.162264 11 1 0 -2.476047 -1.191672 -0.777539 12 6 0 -1.687000 0.718995 -0.162666 13 1 0 -2.484038 1.174321 -0.778358 14 6 0 -0.831397 1.501078 0.499996 15 1 0 -0.019907 1.107179 1.126578 16 1 0 -0.891700 2.596190 0.454371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100110 0.000000 3 H 1.098709 1.851393 0.000000 4 C 1.326115 2.130519 2.131106 0.000000 5 H 2.131106 3.120821 2.514450 1.098709 0.000000 6 H 2.130518 2.510238 3.120821 1.100111 1.851394 7 C 3.433048 2.629758 4.129704 3.971658 4.961512 8 H 2.858394 2.361626 3.479806 3.332422 4.203974 9 H 3.888364 2.970800 4.383213 4.691776 5.681824 10 C 4.081904 3.286254 4.976452 4.311075 5.330299 11 H 4.919358 4.002547 5.790328 5.228757 6.283416 12 C 4.310989 3.799709 5.330208 4.082096 4.976795 13 H 5.228505 4.685936 6.283144 4.919542 5.790760 14 C 3.971923 3.803338 4.961906 3.433356 4.130181 15 H 3.333053 3.337058 4.204768 2.858753 3.480179 16 H 4.692051 4.676943 5.682312 3.888718 4.383882 6 7 8 9 10 6 H 0.000000 7 C 3.803300 0.000000 8 H 3.336509 1.098307 0.000000 9 H 4.676998 1.097720 1.851767 0.000000 10 C 3.800047 1.335227 2.142904 2.130046 0.000000 11 H 4.686556 2.114754 3.115322 2.465132 1.105291 12 C 3.286525 2.478368 2.793026 3.474483 1.449551 13 H 4.002867 3.404096 3.865618 4.286683 2.156690 14 C 2.629814 3.007468 2.804298 4.103433 2.478368 15 H 2.361536 2.804298 2.213759 3.864767 2.793026 16 H 2.970763 4.103433 3.864766 5.198118 3.474483 11 12 13 14 15 11 H 0.000000 12 C 2.156690 0.000000 13 H 2.366006 1.105291 0.000000 14 C 3.404096 1.335227 2.114753 0.000000 15 H 3.865618 2.142903 3.115322 1.098306 0.000000 16 H 4.286683 2.130046 2.465131 1.097719 1.851766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839297 1.8272184 1.3782003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0555881031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000304 0.000001 0.000004 Rot= 1.000000 0.000001 -0.000145 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751797376170E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=2.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-09 NDo= 51 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 0.000526767 -0.000261375 -0.000044566 2 1 0.000321811 0.000150481 0.000191658 3 1 -0.000238887 0.000151842 -0.000201134 4 6 0.000524459 0.000264944 -0.000044495 5 1 -0.000237894 -0.000153183 -0.000201151 6 1 0.000322796 -0.000148578 0.000191648 7 6 -0.000281347 0.000002093 0.000039906 8 1 -0.000027154 0.000000212 0.000006985 9 1 -0.000022607 0.000000240 0.000002563 10 6 -0.000259828 -0.000000699 0.000006853 11 1 -0.000018941 -0.000000062 -0.000002173 12 6 -0.000259427 -0.000000967 0.000006516 13 1 -0.000018815 -0.000000061 -0.000002262 14 6 -0.000281153 -0.000004081 0.000040069 15 1 -0.000027243 -0.000000396 0.000007048 16 1 -0.000022536 -0.000000409 0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526767 RMS 0.000180377 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 = 0.000000476 at pt 21 Maximum DWI gradient std dev = 0.338818117 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.96930 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412108 -0.654971 -0.348938 2 1 0 1.530377 -1.249782 -0.630260 3 1 0 3.294150 -1.246346 -0.066983 4 6 0 2.407755 0.671125 -0.348716 5 1 0 3.285898 1.268183 -0.066563 6 1 0 1.522137 1.260227 -0.629840 7 6 0 -0.830382 -1.506304 0.502314 8 1 0 -0.023317 -1.106422 1.130771 9 1 0 -0.882719 -2.601834 0.456928 10 6 0 -1.690296 -0.730578 -0.162234 11 1 0 -2.482918 -1.191751 -0.779273 12 6 0 -1.695256 0.718973 -0.162647 13 1 0 -2.490869 1.174360 -0.780134 14 6 0 -0.840839 1.500944 0.501672 15 1 0 -0.031223 1.106953 1.130567 16 1 0 -0.900664 2.596065 0.455651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100178 0.000000 3 H 1.098737 1.851537 0.000000 4 C 1.326103 2.130479 2.131142 0.000000 5 H 2.131142 3.120858 2.514543 1.098737 0.000000 6 H 2.130479 2.510023 3.120857 1.100178 1.851539 7 C 3.458776 2.630914 4.171743 3.993868 4.996514 8 H 2.885244 2.352816 3.529841 3.355393 4.245381 9 H 3.910957 2.972046 4.422451 4.710472 5.712131 10 C 4.107346 3.295657 5.011965 4.335155 5.363460 11 H 4.943136 4.016480 5.821070 5.251131 6.311772 12 C 4.335074 3.807803 5.363377 4.107507 5.012261 13 H 5.250863 4.697802 6.311486 4.943267 5.821427 14 C 3.994142 3.804001 4.996910 3.459064 4.172173 15 H 3.356066 3.330662 4.246205 2.885627 3.530213 16 H 4.710738 4.677574 5.712595 3.911271 4.423040 6 7 8 9 10 6 H 0.000000 7 C 3.803921 0.000000 8 H 3.330046 1.098279 0.000000 9 H 4.677598 1.097719 1.851727 0.000000 10 C 3.808108 1.335226 2.142882 2.130057 0.000000 11 H 4.698404 2.114777 3.115315 2.465191 1.105290 12 C 3.295883 2.478313 2.792916 3.474457 1.449559 13 H 4.016737 3.404093 3.865532 4.286736 2.156734 14 C 2.630954 3.007266 2.804009 4.103236 2.478314 15 H 2.352755 2.804010 2.213390 3.864446 2.792916 16 H 2.971989 4.103236 3.864445 5.197930 3.474457 11 12 13 14 15 11 H 0.000000 12 C 2.156734 0.000000 13 H 2.366124 1.105290 0.000000 14 C 3.404093 1.335226 2.114777 0.000000 15 H 3.865532 2.142881 3.115314 1.098279 0.000000 16 H 4.286737 2.130057 2.465190 1.097719 1.851727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3859079 1.8040538 1.3648565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8862038204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000287 0.000001 0.000015 Rot= 1.000000 0.000001 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750980436818E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-09 NDo= 51 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 0.000490396 -0.000279384 -0.000046172 2 1 0.000347818 0.000160881 0.000186775 3 1 -0.000271185 0.000162082 -0.000196349 4 6 0.000487934 0.000282684 -0.000046065 5 1 -0.000270105 -0.000163629 -0.000196361 6 1 0.000348889 -0.000158817 0.000186768 7 6 -0.000271588 0.000003110 0.000051606 8 1 -0.000028471 -0.000000191 0.000008438 9 1 -0.000021711 0.000000306 0.000003552 10 6 -0.000231088 -0.000001620 -0.000003660 11 1 -0.000014348 0.000000273 -0.000004119 12 6 -0.000230699 0.000000165 -0.000003994 13 1 -0.000014199 -0.000000378 -0.000004192 14 6 -0.000271416 -0.000005024 0.000051763 15 1 -0.000028590 0.000000010 0.000008484 16 1 -0.000021638 -0.000000469 0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490396 RMS 0.000179330 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 = 0.000000522 at pt 21 Maximum DWI gradient std dev = 0.374651052 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.21871 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.428915 -0.654910 -0.350780 2 1 0 1.536952 -1.249656 -0.598208 3 1 0 3.321145 -1.246296 -0.102845 4 6 0 2.424544 0.671176 -0.350556 5 1 0 3.312856 1.268348 -0.102420 6 1 0 1.528678 1.260112 -0.597783 7 6 0 -0.839987 -1.506239 0.504471 8 1 0 -0.035361 -1.106288 1.135956 9 1 0 -0.891843 -2.601775 0.458677 10 6 0 -1.698056 -0.730607 -0.162568 11 1 0 -2.488671 -1.191826 -0.782142 12 6 0 -1.703002 0.718951 -0.162993 13 1 0 -2.496579 1.174402 -0.783049 14 6 0 -0.850440 1.500813 0.503835 15 1 0 -0.043293 1.106733 1.135793 16 1 0 -0.909761 2.595942 0.457386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100246 0.000000 3 H 1.098764 1.851685 0.000000 4 C 1.326093 2.130434 2.131186 0.000000 5 H 2.131186 3.120894 2.514657 1.098764 0.000000 6 H 2.130433 2.509781 3.120894 1.100247 1.851687 7 C 3.484529 2.632789 4.213244 4.016139 5.031178 8 H 2.913209 2.345218 3.580553 3.379383 4.287543 9 H 3.933566 2.973933 4.461154 4.729217 5.742140 10 C 4.131954 3.305219 5.045976 4.358459 5.395245 11 H 4.965582 4.030238 5.849647 5.272260 6.338154 12 C 4.358382 3.816036 5.395170 4.132081 5.046219 13 H 5.271975 4.709522 6.337851 4.965656 5.849924 14 C 4.016426 3.805157 5.031578 3.484795 4.213622 15 H 3.380103 3.325132 4.288404 2.913617 3.580925 16 H 4.729475 4.678601 5.742579 3.933839 4.461657 6 7 8 9 10 6 H 0.000000 7 C 3.805028 0.000000 8 H 3.324442 1.098252 0.000000 9 H 4.678589 1.097718 1.851688 0.000000 10 C 3.816304 1.335226 2.142862 2.130069 0.000000 11 H 4.710104 2.114802 3.115309 2.465248 1.105291 12 C 3.305397 2.478261 2.792811 3.474432 1.449566 13 H 4.030429 3.404092 3.865452 4.286790 2.156778 14 C 2.632812 3.007070 2.803731 4.103045 2.478261 15 H 2.345187 2.803732 2.213035 3.864137 2.792812 16 H 2.973854 4.103045 3.864135 5.197748 3.474432 11 12 13 14 15 11 H 0.000000 12 C 2.156778 0.000000 13 H 2.366241 1.105291 0.000000 14 C 3.404092 1.335226 2.114802 0.000000 15 H 3.865453 2.142861 3.115308 1.098252 0.000000 16 H 4.286791 2.130069 2.465248 1.097718 1.851688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867581 1.7816967 1.3520048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7194582985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000269 0.000001 0.000026 Rot= 1.000000 0.000001 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750206911847E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 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 0.000453255 -0.000298131 -0.000046693 2 1 0.000374996 0.000171670 0.000179551 3 1 -0.000304853 0.000172804 -0.000189092 4 6 0.000450628 0.000301161 -0.000046549 5 1 -0.000303680 -0.000174564 -0.000189100 6 1 0.000376158 -0.000169438 0.000179546 7 6 -0.000260538 0.000004890 0.000060503 8 1 -0.000029868 -0.000000711 0.000008997 9 1 -0.000020694 0.000000406 0.000004378 10 6 -0.000202883 -0.000003200 -0.000012344 11 1 -0.000009586 0.000000763 -0.000005245 12 6 -0.000202504 0.000001955 -0.000012683 13 1 -0.000009407 -0.000000847 -0.000005300 14 6 -0.000260379 -0.000006728 0.000060658 15 1 -0.000030022 0.000000534 0.000009023 16 1 -0.000020621 -0.000000563 0.000004350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453255 RMS 0.000179286 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 = 0.000000568 at pt 23 Maximum DWI gradient std dev = 0.413408637 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.46812 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.445373 -0.654850 -0.352751 2 1 0 1.544216 -1.249517 -0.564839 3 1 0 3.346723 -1.246259 -0.140278 4 6 0 2.440981 0.671227 -0.352523 5 1 0 3.338395 1.268520 -0.139847 6 1 0 1.535904 1.259984 -0.564406 7 6 0 -0.849721 -1.506177 0.507084 8 1 0 -0.048089 -1.106162 1.142280 9 1 0 -0.901079 -2.601718 0.460865 10 6 0 -1.705300 -0.730633 -0.163251 11 1 0 -2.493329 -1.191897 -0.786080 12 6 0 -1.710231 0.718932 -0.163689 13 1 0 -2.501189 1.174447 -0.787038 14 6 0 -0.860169 1.500685 0.506453 15 1 0 -0.056050 1.106518 1.142160 16 1 0 -0.918970 2.595822 0.459557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100315 0.000000 3 H 1.098791 1.851835 0.000000 4 C 1.326084 2.130381 2.131237 0.000000 5 H 2.131236 3.120930 2.514793 1.098791 0.000000 6 H 2.130380 2.509515 3.120930 1.100316 1.851836 7 C 3.510230 2.635494 4.254031 4.038407 5.065350 8 H 2.942134 2.338855 3.631712 3.404265 4.330269 9 H 3.956135 2.976573 4.499163 4.747961 5.771718 10 C 4.155687 3.315097 5.078320 4.380945 5.425497 11 H 4.986679 4.044013 5.875902 5.292128 6.362411 12 C 4.380875 3.824545 5.425432 4.155779 5.078507 13 H 5.291824 4.721258 6.362090 4.986690 5.876091 14 C 4.038709 3.806881 5.065758 3.510475 4.254355 15 H 3.405040 3.320482 4.331175 2.942570 3.632085 16 H 4.748212 4.680097 5.772134 3.956364 4.499575 6 7 8 9 10 6 H 0.000000 7 C 3.806697 0.000000 8 H 3.319707 1.098226 0.000000 9 H 4.680043 1.097717 1.851650 0.000000 10 C 3.824772 1.335228 2.142844 2.130082 0.000000 11 H 4.721819 2.114828 3.115305 2.465304 1.105292 12 C 3.315223 2.478210 2.792712 3.474407 1.449573 13 H 4.044131 3.404093 3.865378 4.286844 2.156822 14 C 2.635496 3.006880 2.803462 4.102860 2.478211 15 H 2.338854 2.803464 2.212694 3.863839 2.792713 16 H 2.976469 4.102859 3.863836 5.197571 3.474408 11 12 13 14 15 11 H 0.000000 12 C 2.156822 0.000000 13 H 2.366357 1.105293 0.000000 14 C 3.404093 1.335228 2.114828 0.000000 15 H 3.865379 2.142844 3.115305 1.098225 0.000000 16 H 4.286844 2.130082 2.465304 1.097717 1.851649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3864870 1.7601647 1.3396565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5555879464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000252 0.000001 0.000035 Rot= 1.000000 0.000001 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.749478301350E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.08D-09 NDo= 51 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 0.000415102 -0.000317083 -0.000046047 2 1 0.000402569 0.000182534 0.000169412 3 1 -0.000339171 0.000183704 -0.000178752 4 6 0.000412306 0.000319839 -0.000045870 5 1 -0.000337901 -0.000185684 -0.000178759 6 1 0.000403827 -0.000180129 0.000169406 7 6 -0.000247788 0.000007287 0.000066249 8 1 -0.000031160 -0.000001310 0.000008690 9 1 -0.000019534 0.000000533 0.000005005 10 6 -0.000175386 -0.000005327 -0.000018966 11 1 -0.000004806 0.000001372 -0.000005551 12 6 -0.000175019 0.000004292 -0.000019303 13 1 -0.000004595 -0.000001438 -0.000005580 14 6 -0.000247634 -0.000009044 0.000066398 15 1 -0.000031350 0.000001137 0.000008687 16 1 -0.000019461 -0.000000682 0.000004982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415102 RMS 0.000180039 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 = 0.000000612 at pt 25 Maximum DWI gradient std dev = 0.454883997 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.71752 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461459 -0.654793 -0.354828 2 1 0 1.552301 -1.249366 -0.530205 3 1 0 3.370713 -1.246237 -0.179193 4 6 0 2.457045 0.671276 -0.354594 5 1 0 3.362342 1.268698 -0.178751 6 1 0 1.543947 1.259843 -0.529762 7 6 0 -0.859553 -1.506118 0.510110 8 1 0 -0.061424 -1.106044 1.149619 9 1 0 -0.910410 -2.601663 0.463462 10 6 0 -1.712037 -0.730658 -0.164260 11 1 0 -2.496940 -1.191964 -0.790997 12 6 0 -1.716953 0.718913 -0.164712 13 1 0 -2.504749 1.174495 -0.792006 14 6 0 -0.869998 1.500559 0.509484 15 1 0 -0.069417 1.106307 1.149544 16 1 0 -0.928273 2.595704 0.462137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100382 0.000000 3 H 1.098816 1.851983 0.000000 4 C 1.326077 2.130321 2.131294 0.000000 5 H 2.131293 3.120963 2.514949 1.098816 0.000000 6 H 2.130320 2.509223 3.120963 1.100383 1.851985 7 C 3.535816 2.639170 4.293930 4.060614 5.098876 8 H 2.971855 2.333765 3.683064 3.429899 4.373344 9 H 3.978618 2.980106 4.536320 4.766666 5.800736 10 C 4.178534 3.325490 5.108855 4.402601 5.454077 11 H 5.006447 4.058037 5.899712 5.310751 6.384425 12 C 4.402538 3.833502 5.454024 4.178587 5.108982 13 H 5.310428 4.733213 6.384085 5.006392 5.899806 14 C 4.060934 3.809275 5.099294 3.536037 4.294197 15 H 3.430735 3.316734 4.374300 2.972322 3.683437 16 H 4.766912 4.682153 5.801129 3.978800 4.536635 6 7 8 9 10 6 H 0.000000 7 C 3.809028 0.000000 8 H 3.315865 1.098200 0.000000 9 H 4.682050 1.097716 1.851612 0.000000 10 C 3.833683 1.335231 2.142829 2.130094 0.000000 11 H 4.733748 2.114853 3.115303 2.465358 1.105294 12 C 3.325558 2.478161 2.792617 3.474383 1.449580 13 H 4.058078 3.404095 3.865308 4.286897 2.156865 14 C 2.639149 3.006696 2.803203 4.102679 2.478162 15 H 2.333792 2.803206 2.212366 3.863551 2.792620 16 H 2.979976 4.102679 3.863547 5.197398 3.474384 11 12 13 14 15 11 H 0.000000 12 C 2.156865 0.000000 13 H 2.366473 1.105294 0.000000 14 C 3.404096 1.335231 2.114853 0.000000 15 H 3.865310 2.142830 3.115302 1.098199 0.000000 16 H 4.286898 2.130094 2.465357 1.097716 1.851611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851207 1.7394568 1.3278109 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3946848852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000234 0.000001 0.000044 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748797452113E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.48D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 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 0.000375705 -0.000335713 -0.000044160 2 1 0.000429700 0.000193169 0.000155903 3 1 -0.000373323 0.000194478 -0.000164844 4 6 0.000372752 0.000338189 -0.000043951 5 1 -0.000371959 -0.000196686 -0.000164855 6 1 0.000431048 -0.000190585 0.000155893 7 6 -0.000232896 0.000010099 0.000068555 8 1 -0.000032121 -0.000001941 0.000007567 9 1 -0.000018209 0.000000672 0.000005402 10 6 -0.000148840 -0.000007836 -0.000023332 11 1 -0.000000197 0.000002054 -0.000005063 12 6 -0.000148485 0.000007005 -0.000023666 13 1 0.000000046 -0.000002103 -0.000005071 14 6 -0.000232744 -0.000011764 0.000068701 15 1 -0.000032347 0.000001774 0.000007542 16 1 -0.000018132 -0.000000814 0.000005379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431048 RMS 0.000181360 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 = 0.000000654 at pt 25 Maximum DWI gradient std dev = 0.498803839 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461019 -0.654795 -0.354685 2 1 0 1.552214 -1.249371 -0.527872 3 1 0 3.369942 -1.246227 -0.181310 4 6 0 2.456605 0.671275 -0.354452 5 1 0 3.361570 1.268684 -0.180868 6 1 0 1.543860 1.259846 -0.527430 7 6 0 -0.859329 -1.506119 0.510031 8 1 0 -0.061258 -1.106039 1.149591 9 1 0 -0.910147 -2.601663 0.463345 10 6 0 -1.711807 -0.730657 -0.164324 11 1 0 -2.496685 -1.191963 -0.791073 12 6 0 -1.716724 0.718914 -0.164775 13 1 0 -2.504495 1.174496 -0.792080 14 6 0 -0.869773 1.500562 0.509405 15 1 0 -0.069250 1.106304 1.149514 16 1 0 -0.928010 2.595706 0.462021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099746 0.000000 3 H 1.098176 1.850473 0.000000 4 C 1.326078 2.129995 2.130957 0.000000 5 H 2.130957 3.120061 2.514925 1.098176 0.000000 6 H 2.129994 2.509231 3.120060 1.099746 1.850474 7 C 3.535137 2.637935 4.293276 4.060024 5.098320 8 H 2.971253 2.331891 3.682944 3.429376 4.373235 9 H 3.977967 2.978997 4.535630 4.766124 5.800187 10 C 4.177855 3.324916 5.107864 4.401957 5.453146 11 H 5.005777 4.057850 5.898479 5.310120 6.383282 12 C 4.401895 3.833006 5.453092 4.177909 5.107991 13 H 5.309798 4.733056 6.382942 5.005723 5.898574 14 C 4.060344 3.808424 5.098737 3.535358 4.293543 15 H 3.430211 3.315415 4.374190 2.971718 3.683316 16 H 4.766370 4.681454 5.800579 3.978151 4.535945 6 7 8 9 10 6 H 0.000000 7 C 3.808176 0.000000 8 H 3.314546 1.098189 0.000000 9 H 4.681350 1.097715 1.851604 0.000000 10 C 3.833187 1.335222 2.142801 2.130092 0.000000 11 H 4.733590 2.114829 3.115263 2.465344 1.105283 12 C 3.324986 2.478158 2.792594 3.474383 1.449580 13 H 4.057894 3.404081 3.865273 4.286889 2.156859 14 C 2.637915 3.006699 2.803195 4.102682 2.478158 15 H 2.331918 2.803198 2.212357 3.863542 2.792596 16 H 2.978871 4.102682 3.863539 5.197401 3.474383 11 12 13 14 15 11 H 0.000000 12 C 2.156859 0.000000 13 H 2.366472 1.105283 0.000000 14 C 3.404082 1.335222 2.114828 0.000000 15 H 3.865275 2.142801 3.115262 1.098188 0.000000 16 H 4.286890 2.130092 2.465343 1.097715 1.851604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853396 1.7400687 1.3281466 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4037502105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748783846407E-01 A.U. after 8 cycles NFock= 7 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=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 0.000377058 0.000000470 -0.000049819 2 1 0.000018500 0.000000835 0.000072642 3 1 0.000044574 0.000000612 -0.000081366 4 6 0.000376495 0.000002017 -0.000049678 5 1 0.000044490 -0.000000231 -0.000081344 6 1 0.000018418 -0.000000800 0.000072665 7 6 -0.000234279 0.000001373 0.000076032 8 1 -0.000027182 0.000000228 0.000015548 9 1 -0.000018661 0.000000108 0.000005528 10 6 -0.000153786 -0.000000570 -0.000027797 11 1 -0.000006144 -0.000000127 -0.000010720 12 6 -0.000153388 -0.000000405 -0.000028159 13 1 -0.000006031 0.000000095 -0.000010838 14 6 -0.000234208 -0.000002956 0.000076171 15 1 -0.000027259 -0.000000416 0.000015653 16 1 -0.000018597 -0.000000233 0.000005483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377058 RMS 0.000101080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007019123 Magnitude of analytic gradient = 0.0007003048 Magnitude of difference = 0.0000056056 Angle between gradients (degrees)= 0.4389 Pt 56 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000808 at pt 95 Maximum DWI gradient std dev = 0.795999366 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.96690 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477144 -0.654739 -0.356952 2 1 0 1.561313 -1.249206 -0.494178 3 1 0 3.392956 -1.246227 -0.219612 4 6 0 2.472706 0.671325 -0.356712 5 1 0 3.384537 1.268881 -0.219157 6 1 0 1.552913 1.259696 -0.493721 7 6 0 -0.869427 -1.506062 0.513451 8 1 0 -0.075214 -1.105933 1.157741 9 1 0 -0.919786 -2.601611 0.466385 10 6 0 -1.718301 -0.730680 -0.165552 11 1 0 -2.499625 -1.192028 -0.796718 12 6 0 -1.723199 0.718896 -0.166022 13 1 0 -2.507373 1.174546 -0.797791 14 6 0 -0.879869 1.500436 0.512831 15 1 0 -0.083249 1.106102 1.157721 16 1 0 -0.937616 2.595589 0.465038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100440 0.000000 3 H 1.098832 1.852109 0.000000 4 C 1.326071 2.130252 2.131352 0.000000 5 H 2.131352 3.120984 2.515122 1.098831 0.000000 6 H 2.130251 2.508917 3.120985 1.100441 1.852111 7 C 3.561164 2.643821 4.332759 4.082652 5.131591 8 H 3.002067 2.329718 3.734298 3.456025 4.416499 9 H 4.000916 2.984549 4.572461 4.785248 5.829054 10 C 4.200496 3.336576 5.137476 4.423426 5.480883 11 H 5.024968 4.072594 5.921021 5.328204 6.404139 12 C 4.423371 3.843063 5.480841 4.200505 5.137535 13 H 5.327854 4.745626 6.403773 5.024835 5.921006 14 C 4.082994 3.812345 5.132023 3.561360 4.332964 15 H 3.456936 3.313734 4.417521 3.002573 3.734679 16 H 4.785487 4.684784 5.829421 4.001045 4.572667 6 7 8 9 10 6 H 0.000000 7 C 3.812027 0.000000 8 H 3.312752 1.098175 0.000000 9 H 4.684628 1.097715 1.851575 0.000000 10 C 3.843194 1.335234 2.142815 2.130106 0.000000 11 H 4.746137 2.114877 3.115299 2.465409 1.105295 12 C 3.336579 2.478114 2.792526 3.474360 1.449585 13 H 4.072546 3.404098 3.865241 4.286949 2.156907 14 C 2.643772 3.006517 2.802952 4.102504 2.478115 15 H 2.329781 2.802956 2.212049 3.863272 2.792529 16 H 2.984387 4.102504 3.863268 5.197230 3.474361 11 12 13 14 15 11 H 0.000000 12 C 2.156907 0.000000 13 H 2.366587 1.105296 0.000000 14 C 3.404099 1.335234 2.114877 0.000000 15 H 3.865243 2.142816 3.115300 1.098175 0.000000 16 H 4.286950 2.130106 2.465408 1.097715 1.851574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3827823 1.7195894 1.3164691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2372176559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000224 0.000001 0.000051 Rot= 1.000000 0.000001 -0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748168121003E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 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 0.000335534 -0.000350532 -0.000041609 2 1 0.000451278 0.000201525 0.000137565 3 1 -0.000401964 0.000203000 -0.000145917 4 6 0.000332419 0.000352730 -0.000041357 5 1 -0.000400512 -0.000205389 -0.000145928 6 1 0.000452718 -0.000198810 0.000137552 7 6 -0.000216065 0.000012718 0.000068135 8 1 -0.000032339 -0.000002448 0.000006152 9 1 -0.000016750 0.000000781 0.000005563 10 6 -0.000123722 -0.000010219 -0.000025693 11 1 0.000003830 0.000002664 -0.000004178 12 6 -0.000123356 0.000009604 -0.000026040 13 1 0.000004131 -0.000002711 -0.000004143 14 6 -0.000215906 -0.000014299 0.000068274 15 1 -0.000032625 0.000002303 0.000006075 16 1 -0.000016671 -0.000000917 0.000005548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452718 RMS 0.000181791 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 = 0.000000760 at pt 34 Maximum DWI gradient std dev = 0.519460459 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476671 -0.654741 -0.356783 2 1 0 1.561306 -1.249212 -0.491761 3 1 0 3.392036 -1.246217 -0.221762 4 6 0 2.472232 0.671323 -0.356542 5 1 0 3.383617 1.268865 -0.221308 6 1 0 1.552906 1.259701 -0.491304 7 6 0 -0.869174 -1.506063 0.513342 8 1 0 -0.074998 -1.105927 1.157648 9 1 0 -0.919496 -2.601610 0.466241 10 6 0 -1.718066 -0.730680 -0.165613 11 1 0 -2.499384 -1.192027 -0.796759 12 6 0 -1.722964 0.718897 -0.166081 13 1 0 -2.507136 1.174546 -0.797828 14 6 0 -0.879616 1.500439 0.512722 15 1 0 -0.083030 1.106097 1.157624 16 1 0 -0.937328 2.595590 0.464896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099776 0.000000 3 H 1.098166 1.850535 0.000000 4 C 1.326072 2.129912 2.131001 0.000000 5 H 2.131001 3.120044 2.515096 1.098165 0.000000 6 H 2.129911 2.508927 3.120044 1.099777 1.850537 7 C 3.560413 2.642619 4.331952 4.081998 5.130903 8 H 3.001347 2.327782 3.734003 3.455398 4.416240 9 H 4.000202 2.983475 4.571624 4.784651 5.828386 10 C 4.199777 3.336095 5.136348 4.422744 5.479822 11 H 5.024279 4.072530 5.919661 5.327555 6.402878 12 C 4.422689 3.842649 5.479781 4.199787 5.136408 13 H 5.327207 4.745577 6.402513 5.024149 5.919649 14 C 4.082340 3.811517 5.131334 3.560609 4.332157 15 H 3.456305 3.312369 4.417258 3.001848 3.734379 16 H 4.784892 4.684108 5.828753 4.000333 4.571831 6 7 8 9 10 6 H 0.000000 7 C 3.811198 0.000000 8 H 3.311390 1.098160 0.000000 9 H 4.683949 1.097713 1.851564 0.000000 10 C 3.842778 1.335222 2.142780 2.130102 0.000000 11 H 4.746085 2.114845 3.115249 2.465389 1.105281 12 C 3.336100 2.478108 2.792496 3.474357 1.449585 13 H 4.072487 3.404079 3.865196 4.286937 2.156899 14 C 2.642572 3.006520 2.802941 4.102506 2.478109 15 H 2.327841 2.802945 2.212038 3.863260 2.792499 16 H 2.983317 4.102505 3.863256 5.197231 3.474358 11 12 13 14 15 11 H 0.000000 12 C 2.156899 0.000000 13 H 2.366586 1.105281 0.000000 14 C 3.404080 1.335222 2.114845 0.000000 15 H 3.865198 2.142780 3.115248 1.098159 0.000000 16 H 4.286938 2.130101 2.465387 1.097713 1.851563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830290 1.7202392 1.3168273 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2468022987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000007 0.000000 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748153526596E-01 A.U. after 8 cycles NFock= 7 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=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 0.000336960 -0.000000462 -0.000047083 2 1 0.000019554 0.000001110 0.000069053 3 1 0.000036478 0.000001047 -0.000077356 4 6 0.000336373 0.000002669 -0.000046913 5 1 0.000036393 -0.000000718 -0.000077330 6 1 0.000019470 -0.000001073 0.000069081 7 6 -0.000216082 0.000001654 0.000076526 8 1 -0.000025332 0.000000425 0.000016034 9 1 -0.000017241 -0.000000580 0.000005659 10 6 -0.000130356 -0.000000487 -0.000031527 11 1 -0.000003881 -0.000000099 -0.000011272 12 6 -0.000129958 -0.000000332 -0.000031887 13 1 -0.000003765 0.000000082 -0.000011391 14 6 -0.000216017 -0.000003102 0.000076655 15 1 -0.000025413 -0.000000597 0.000016138 16 1 -0.000017182 0.000000462 0.000005614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336960 RMS 0.000091262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000153 Magnitude of corrector gradient = 0.0006341093 Magnitude of analytic gradient = 0.0006322810 Magnitude of difference = 0.0000062083 Angle between gradients (degrees)= 0.5369 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000820 at pt 128 Maximum DWI gradient std dev = 0.858419587 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21628 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492480 -0.654686 -0.359138 2 1 0 1.571485 -1.249035 -0.457173 3 1 0 3.413317 -1.246228 -0.261138 4 6 0 2.488013 0.671372 -0.358889 5 1 0 3.404843 1.269067 -0.260666 6 1 0 1.563032 1.259538 -0.456699 7 6 0 -0.879358 -1.506009 0.517094 8 1 0 -0.089432 -1.105831 1.166563 9 1 0 -0.929242 -2.601562 0.469639 10 6 0 -1.724126 -0.730701 -0.167101 11 1 0 -2.501446 -1.192087 -0.803166 12 6 0 -1.729003 0.718881 -0.167589 13 1 0 -2.509126 1.174598 -0.804309 14 6 0 -0.889797 1.500317 0.516480 15 1 0 -0.097513 1.105902 1.166602 16 1 0 -0.947038 2.595477 0.468268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100497 0.000000 3 H 1.098848 1.852237 0.000000 4 C 1.326066 2.130175 2.131416 0.000000 5 H 2.131415 3.121003 2.515310 1.098847 0.000000 6 H 2.130175 2.508588 3.121004 1.100498 1.852239 7 C 3.586338 2.649880 4.370376 4.104573 5.163365 8 H 3.032748 2.327160 3.785141 3.482624 4.459493 9 H 4.023105 2.990308 4.607470 4.803768 5.856570 10 C 4.221661 3.348711 5.164100 4.443502 5.505829 11 H 5.042346 4.087997 5.939793 5.344582 6.421514 12 C 4.443455 3.853540 5.505802 4.221620 5.164083 13 H 5.344204 4.758769 6.421118 5.042125 5.939655 14 C 4.104941 3.816392 5.163815 3.586505 4.370511 15 H 3.483621 3.311787 4.460592 3.033295 3.785527 16 H 4.804002 4.688248 5.856912 4.023175 4.607556 6 7 8 9 10 6 H 0.000000 7 C 3.815992 0.000000 8 H 3.310678 1.098151 0.000000 9 H 4.688030 1.097714 1.851539 0.000000 10 C 3.853612 1.335238 2.142804 2.130117 0.000000 11 H 4.759252 2.114900 3.115298 2.465456 1.105297 12 C 3.348640 2.478069 2.792441 3.474337 1.449590 13 H 4.087850 3.404101 3.865179 4.286999 2.156948 14 C 2.649796 3.006345 2.802713 4.102336 2.478070 15 H 2.327256 2.802717 2.211748 3.863007 2.792445 16 H 2.990108 4.102335 3.863001 5.197069 3.474337 11 12 13 14 15 11 H 0.000000 12 C 2.156948 0.000000 13 H 2.366698 1.105297 0.000000 14 C 3.404103 1.335238 2.114900 0.000000 15 H 3.865182 2.142805 3.115299 1.098151 0.000000 16 H 4.287000 2.130117 2.465455 1.097714 1.851538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3794430 1.7004672 1.3055814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0822021510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000210 0.000001 0.000058 Rot= 1.000000 0.000001 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747596498445E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 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 0.000293670 -0.000365302 -0.000037523 2 1 0.000472644 0.000209852 0.000116179 3 1 -0.000430780 0.000211640 -0.000123695 4 6 0.000290397 0.000367210 -0.000037236 5 1 -0.000429234 -0.000214218 -0.000123712 6 1 0.000474171 -0.000206998 0.000116160 7 6 -0.000196184 0.000015586 0.000063579 8 1 -0.000032010 -0.000002978 0.000003846 9 1 -0.000015058 0.000000905 0.000005435 10 6 -0.000099977 -0.000012865 -0.000025386 11 1 0.000007480 0.000003324 -0.000002423 12 6 -0.000099609 0.000012447 -0.000025741 13 1 0.000007825 -0.000003364 -0.000002356 14 6 -0.000196019 -0.000017059 0.000063718 15 1 -0.000032342 0.000002850 0.000003732 16 1 -0.000014974 -0.000001030 0.000005423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474171 RMS 0.000182844 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 = 0.000000584 at pt 161 Maximum DWI gradient std dev = 0.577995585 at pt 250 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.491934 -0.654688 -0.358937 2 1 0 1.571508 -1.249044 -0.454480 3 1 0 3.412221 -1.246216 -0.263508 4 6 0 2.487467 0.671371 -0.358688 5 1 0 3.403748 1.269049 -0.263037 6 1 0 1.563056 1.259546 -0.454006 7 6 0 -0.879057 -1.506009 0.516954 8 1 0 -0.089154 -1.105823 1.166417 9 1 0 -0.928900 -2.601561 0.469460 10 6 0 -1.723864 -0.730700 -0.167162 11 1 0 -2.501194 -1.192086 -0.803182 12 6 0 -1.728742 0.718882 -0.167648 13 1 0 -2.508879 1.174599 -0.804319 14 6 0 -0.889496 1.500319 0.516340 15 1 0 -0.097232 1.105897 1.166451 16 1 0 -0.946698 2.595479 0.468092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099804 0.000000 3 H 1.098153 1.850595 0.000000 4 C 1.326067 2.129824 2.131048 0.000000 5 H 2.131049 3.120023 2.515279 1.098153 0.000000 6 H 2.129823 2.508604 3.120023 1.099805 1.850597 7 C 3.585458 2.648582 4.369403 4.103805 5.162534 8 H 3.031871 2.324998 3.784709 3.481858 4.459116 9 H 4.022271 2.989149 4.606467 4.803070 5.855768 10 C 4.220842 3.348240 5.162790 4.442724 5.504598 11 H 5.041575 4.088000 5.938237 5.343855 6.420069 12 C 4.442678 3.853136 5.504570 4.220802 5.162774 13 H 5.343480 4.758780 6.419676 5.041359 5.938103 14 C 4.104173 3.815499 5.162983 3.585626 4.369538 15 H 3.482850 3.310265 4.460210 3.032413 3.785091 16 H 4.803306 4.687521 5.856110 4.022343 4.606555 6 7 8 9 10 6 H 0.000000 7 C 3.815098 0.000000 8 H 3.309159 1.098134 0.000000 9 H 4.687300 1.097713 1.851528 0.000000 10 C 3.853206 1.335222 2.142761 2.130112 0.000000 11 H 4.759260 2.114861 3.115236 2.465430 1.105279 12 C 3.348171 2.478061 2.792405 3.474334 1.449590 13 H 4.087859 3.404077 3.865125 4.286984 2.156938 14 C 2.648501 3.006347 2.802699 4.102338 2.478062 15 H 2.325090 2.802704 2.211734 3.862993 2.792408 16 H 2.988954 4.102337 3.862987 5.197070 3.474335 11 12 13 14 15 11 H 0.000000 12 C 2.156939 0.000000 13 H 2.366698 1.105279 0.000000 14 C 3.404079 1.335222 2.114860 0.000000 15 H 3.865128 2.142761 3.115236 1.098133 0.000000 16 H 4.286985 2.130111 2.465429 1.097713 1.851527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3797203 1.7012022 1.3059898 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0927656736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747580523523E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=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 0.000295034 -0.000000424 -0.000043208 2 1 0.000020072 0.000001146 0.000064074 3 1 0.000029168 0.000000932 -0.000071684 4 6 0.000294436 0.000002343 -0.000043018 5 1 0.000029079 -0.000000650 -0.000071655 6 1 0.000019986 -0.000001109 0.000064104 7 6 -0.000194268 0.000001009 0.000074286 8 1 -0.000023752 0.000000155 0.000015102 9 1 -0.000015538 0.000000079 0.000005610 10 6 -0.000108488 -0.000000408 -0.000032942 11 1 -0.000002116 -0.000000085 -0.000011210 12 6 -0.000108082 -0.000000263 -0.000033308 13 1 -0.000001998 0.000000078 -0.000011329 14 6 -0.000194221 -0.000002306 0.000074410 15 1 -0.000023836 -0.000000317 0.000015204 16 1 -0.000015476 -0.000000182 0.000005565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295034 RMS 0.000080754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000210 Magnitude of corrector gradient = 0.0005618489 Magnitude of analytic gradient = 0.0005594806 Magnitude of difference = 0.0000080585 Angle between gradients (degrees)= 0.7872 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000721 at pt 151 Maximum DWI gradient std dev = 0.930962593 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.46563 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507480 -0.654635 -0.361364 2 1 0 1.582948 -1.248856 -0.419250 3 1 0 3.431698 -1.246237 -0.303676 4 6 0 2.502980 0.671419 -0.361104 5 1 0 3.423162 1.269256 -0.303183 6 1 0 1.574434 1.259373 -0.418755 7 6 0 -0.889318 -1.505961 0.520973 8 1 0 -0.103969 -1.105740 1.175905 9 1 0 -0.938763 -2.601517 0.473169 10 6 0 -1.729558 -0.730720 -0.168858 11 1 0 -2.502522 -1.192142 -0.810184 12 6 0 -1.734412 0.718866 -0.169367 13 1 0 -2.510125 1.174651 -0.811406 14 6 0 -0.899755 1.500202 0.520366 15 1 0 -0.112105 1.105713 1.176011 16 1 0 -0.956519 2.595369 0.471771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100549 0.000000 3 H 1.098863 1.852361 0.000000 4 C 1.326062 2.130093 2.131483 0.000000 5 H 2.131483 3.121018 2.515508 1.098862 0.000000 6 H 2.130093 2.508244 3.121019 1.100551 1.852363 7 C 3.611304 2.657484 4.406664 4.126346 5.194088 8 H 3.063716 2.326089 3.835341 3.509540 4.502106 9 H 4.045168 2.997520 4.641250 4.822211 5.883196 10 C 4.242092 3.362121 5.188690 4.462884 5.528876 11 H 5.058703 4.104524 5.956043 5.359999 6.436557 12 C 4.462848 3.865132 5.528866 4.241993 5.188584 13 H 5.359588 4.772884 6.436129 5.058383 5.955764 14 C 4.126745 3.821520 5.194561 3.611437 4.406720 15 H 3.510637 3.310899 4.503297 3.064311 3.835736 16 H 4.822440 4.692641 5.883511 4.045170 4.641199 6 7 8 9 10 6 H 0.000000 7 C 3.821025 0.000000 8 H 3.309643 1.098128 0.000000 9 H 4.692351 1.097713 1.851504 0.000000 10 C 3.865137 1.335241 2.142794 2.130126 0.000000 11 H 4.773334 2.114921 3.115296 2.465497 1.105298 12 C 3.361964 2.478025 2.792363 3.474314 1.449594 13 H 4.104262 3.404105 3.865123 4.287045 2.156987 14 C 2.657359 3.006181 2.802488 4.102176 2.478027 15 H 2.326220 2.802494 2.211468 3.862758 2.792367 16 H 2.997272 4.102175 3.862752 5.196916 3.474314 11 12 13 14 15 11 H 0.000000 12 C 2.156987 0.000000 13 H 2.366805 1.105298 0.000000 14 C 3.404106 1.335241 2.114921 0.000000 15 H 3.865126 2.142795 3.115297 1.098128 0.000000 16 H 4.287047 2.130126 2.465496 1.097713 1.851503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3751868 1.6820497 1.2951190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9294558885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000197 0.000001 0.000063 Rot= 1.000000 0.000001 -0.000101 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747088852087E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 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 0.000250453 -0.000379623 -0.000032181 2 1 0.000492447 0.000217857 0.000091269 3 1 -0.000458327 0.000220088 -0.000097707 4 6 0.000247027 0.000381238 -0.000031857 5 1 -0.000456690 -0.000222854 -0.000097733 6 1 0.000494058 -0.000214865 0.000091240 7 6 -0.000173119 0.000018093 0.000055391 8 1 -0.000030705 -0.000003393 0.000001063 9 1 -0.000013142 0.000001003 0.000005003 10 6 -0.000078163 -0.000015241 -0.000022673 11 1 0.000010319 0.000003892 -0.000000160 12 6 -0.000077788 0.000015016 -0.000023033 13 1 0.000010722 -0.000003936 -0.000000054 14 6 -0.000172945 -0.000019450 0.000055528 15 1 -0.000031097 0.000003292 0.000000911 16 1 -0.000013049 -0.000001118 0.000004992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494058 RMS 0.000184331 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 = 0.000000831 at pt 42 Maximum DWI gradient std dev = 0.691296913 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506844 -0.654638 -0.361124 2 1 0 1.583003 -1.248869 -0.416205 3 1 0 3.430390 -1.246225 -0.306328 4 6 0 2.502345 0.671417 -0.360864 5 1 0 3.421855 1.269236 -0.305835 6 1 0 1.574490 1.259385 -0.415710 7 6 0 -0.888960 -1.505961 0.520798 8 1 0 -0.103620 -1.105730 1.175702 9 1 0 -0.938358 -2.601516 0.472950 10 6 0 -1.729261 -0.730719 -0.168921 11 1 0 -2.502254 -1.192141 -0.810176 12 6 0 -1.734115 0.718867 -0.169429 13 1 0 -2.509861 1.174652 -0.811392 14 6 0 -0.899397 1.500204 0.520191 15 1 0 -0.111753 1.105706 1.175803 16 1 0 -0.956117 2.595370 0.471555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099830 0.000000 3 H 1.098142 1.850654 0.000000 4 C 1.326063 2.129730 2.131101 0.000000 5 H 2.131101 3.120002 2.515475 1.098141 0.000000 6 H 2.129729 2.508269 3.120002 1.099831 1.850656 7 C 3.610266 2.656063 4.405495 4.125439 5.193088 8 H 3.062653 2.323651 3.834760 3.508610 4.501599 9 H 4.044185 2.996250 4.640049 4.821387 5.882235 10 C 4.241145 3.361654 5.187159 4.461985 5.527437 11 H 5.057828 4.104602 5.954247 5.359173 6.434889 12 C 4.461950 3.864733 5.527427 4.241049 5.187055 13 H 5.358766 4.772961 6.434463 5.057512 5.953972 14 C 4.125838 3.820543 5.193560 3.610401 4.405551 15 H 3.509701 3.309185 4.502784 3.063243 3.835150 16 H 4.821618 4.691846 5.882550 4.044190 4.640000 6 7 8 9 10 6 H 0.000000 7 C 3.820048 0.000000 8 H 3.307932 1.098108 0.000000 9 H 4.691554 1.097712 1.851492 0.000000 10 C 3.864736 1.335222 2.142744 2.130119 0.000000 11 H 4.773408 2.114874 3.115224 2.465466 1.105277 12 C 3.361500 2.478016 2.792320 3.474310 1.449595 13 H 4.104347 3.404076 3.865059 4.287027 2.156976 14 C 2.655940 3.006183 2.802472 4.102177 2.478017 15 H 2.323778 2.802478 2.211451 3.862741 2.792324 16 H 2.996008 4.102176 3.862735 5.196917 3.474310 11 12 13 14 15 11 H 0.000000 12 C 2.156976 0.000000 13 H 2.366805 1.105277 0.000000 14 C 3.404078 1.335222 2.114874 0.000000 15 H 3.865062 2.142744 3.115224 1.098107 0.000000 16 H 4.287029 2.130119 2.465464 1.097712 1.851491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3754932 1.6828895 1.2955897 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9411605349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000010 0.000000 0.000000 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747071411811E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=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 0.000251993 -0.000001306 -0.000038068 2 1 0.000020848 0.000001532 0.000057678 3 1 0.000021138 0.000001361 -0.000064419 4 6 0.000251369 0.000002934 -0.000037856 5 1 0.000021050 -0.000001131 -0.000064386 6 1 0.000020762 -0.000001491 0.000057712 7 6 -0.000169851 0.000000810 0.000068196 8 1 -0.000021124 0.000000113 0.000013771 9 1 -0.000013647 0.000000063 0.000005246 10 6 -0.000088381 -0.000000346 -0.000031911 11 1 -0.000000859 -0.000000062 -0.000010471 12 6 -0.000087954 -0.000000188 -0.000032296 13 1 -0.000000733 0.000000063 -0.000010596 14 6 -0.000169814 -0.000001942 0.000068323 15 1 -0.000021214 -0.000000256 0.000013878 16 1 -0.000013582 -0.000000154 0.000005199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251993 RMS 0.000069648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000296 Magnitude of corrector gradient = 0.0004855857 Magnitude of analytic gradient = 0.0004825357 Magnitude of difference = 0.0000107397 Angle between gradients (degrees)= 1.2189 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000873 at pt 164 Maximum DWI gradient std dev = 1.020704751 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 14.71493 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522220 -0.654586 -0.363608 2 1 0 1.595900 -1.248675 -0.380651 3 1 0 3.448056 -1.246252 -0.346940 4 6 0 2.517680 0.671465 -0.363333 5 1 0 3.439443 1.269448 -0.346419 6 1 0 1.587311 1.259203 -0.380127 7 6 0 -0.899296 -1.505918 0.525007 8 1 0 -0.118696 -1.105665 1.185532 9 1 0 -0.948356 -2.601478 0.476911 10 6 0 -1.734689 -0.730737 -0.170758 11 1 0 -2.503056 -1.192191 -0.817562 12 6 0 -1.739513 0.718853 -0.171294 13 1 0 -2.510559 1.174704 -0.818884 14 6 0 -0.909731 1.500093 0.524408 15 1 0 -0.126902 1.105536 1.185722 16 1 0 -0.966063 2.595266 0.475477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100591 0.000000 3 H 1.098871 1.852465 0.000000 4 C 1.326059 2.130004 2.131550 0.000000 5 H 2.131549 3.121020 2.515715 1.098870 0.000000 6 H 2.130004 2.507892 3.121022 1.100593 1.852467 7 C 3.636094 2.666907 4.441530 4.147996 5.223667 8 H 3.094793 2.326632 3.884579 3.536616 4.544049 9 H 4.067156 3.006448 4.673736 4.840617 5.908868 10 C 4.261956 3.377149 5.211300 4.481730 5.550067 11 H 5.074297 4.122562 5.969936 5.374693 6.449413 12 C 4.481707 3.878141 5.550078 4.261786 5.211086 13 H 5.374239 4.788300 6.448942 5.073851 5.969482 14 C 4.148434 3.827929 5.224171 3.636187 4.441492 15 H 3.537838 3.311174 4.545358 3.095449 3.884989 16 H 4.840839 4.698137 5.909152 4.067073 4.673520 6 7 8 9 10 6 H 0.000000 7 C 3.827320 0.000000 8 H 3.309735 1.098105 0.000000 9 H 4.697763 1.097712 1.851469 0.000000 10 C 3.878064 1.335243 2.142785 2.130133 0.000000 11 H 4.788714 2.114937 3.115292 2.465531 1.105298 12 C 3.376885 2.477984 2.792291 3.474291 1.449598 13 H 4.122157 3.404107 3.865071 4.287087 2.157023 14 C 2.666726 3.006029 2.802284 4.102028 2.477986 15 H 2.326805 2.802290 2.211216 3.862532 2.792296 16 H 3.006134 4.102026 3.862524 5.196774 3.474291 11 12 13 14 15 11 H 0.000000 12 C 2.157023 0.000000 13 H 2.366907 1.105298 0.000000 14 C 3.404109 1.335244 2.114938 0.000000 15 H 3.865075 2.142786 3.115293 1.098104 0.000000 16 H 4.287088 2.130132 2.465529 1.097712 1.851468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3701350 1.6642309 1.2850105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7782419477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000188 0.000001 0.000066 Rot= 1.000000 0.000001 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746652244339E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 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 0.000205976 -0.000390393 -0.000025680 2 1 0.000506462 0.000223772 0.000062844 3 1 -0.000480239 0.000226534 -0.000067926 4 6 0.000202383 0.000391714 -0.000025308 5 1 -0.000478504 -0.000229437 -0.000067964 6 1 0.000508168 -0.000220696 0.000062801 7 6 -0.000146597 0.000019829 0.000043729 8 1 -0.000028155 -0.000003606 -0.000001906 9 1 -0.000010986 0.000001055 0.000004246 10 6 -0.000058785 -0.000016995 -0.000017673 11 1 0.000012043 0.000004274 0.000002374 12 6 -0.000058371 0.000016979 -0.000018053 13 1 0.000012544 -0.000004348 0.000002541 14 6 -0.000146415 -0.000021078 0.000043868 15 1 -0.000028647 0.000003556 -0.000002126 16 1 -0.000010876 -0.000001160 0.000004233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508168 RMS 0.000184994 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 = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.773524326 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521469 -0.654589 -0.363319 2 1 0 1.595982 -1.248692 -0.377147 3 1 0 3.446490 -1.246238 -0.349961 4 6 0 2.516930 0.671462 -0.363044 5 1 0 3.437879 1.269425 -0.349441 6 1 0 1.587394 1.259220 -0.376624 7 6 0 -0.898869 -1.505918 0.524793 8 1 0 -0.118270 -1.105653 1.185279 9 1 0 -0.947874 -2.601477 0.476646 10 6 0 -1.734343 -0.730736 -0.170832 11 1 0 -2.502752 -1.192190 -0.817547 12 6 0 -1.739168 0.718854 -0.171366 13 1 0 -2.510260 1.174705 -0.818862 14 6 0 -0.909303 1.500095 0.524194 15 1 0 -0.126472 1.105528 1.185464 16 1 0 -0.965584 2.595268 0.475215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099853 0.000000 3 H 1.098131 1.850710 0.000000 4 C 1.326059 2.129634 2.131157 0.000000 5 H 2.131157 3.119979 2.515678 1.098131 0.000000 6 H 2.129633 2.507927 3.119979 1.099854 1.850712 7 C 3.634861 2.665321 4.440132 4.146917 5.222470 8 H 3.093516 2.323854 3.883844 3.535496 4.543409 9 H 4.065988 3.005028 4.672300 4.839636 5.907718 10 C 4.260843 3.376671 5.209497 4.480673 5.548371 11 H 5.073276 4.122712 5.967833 5.373730 6.447462 12 C 4.480650 3.877733 5.548382 4.260676 5.209286 13 H 5.373279 4.788443 6.446992 5.072836 5.967385 14 C 4.147354 3.826840 5.222971 3.634955 4.440095 15 H 3.536712 3.309222 4.544711 3.094166 3.884249 16 H 4.839860 4.697251 5.908002 4.065908 4.672088 6 7 8 9 10 6 H 0.000000 7 C 3.826231 0.000000 8 H 3.307788 1.098084 0.000000 9 H 4.696875 1.097711 1.851457 0.000000 10 C 3.877656 1.335222 2.142730 2.130124 0.000000 11 H 4.788853 2.114886 3.115213 2.465495 1.105275 12 C 3.376410 2.477973 2.792244 3.474286 1.449598 13 H 4.122316 3.404075 3.865001 4.287066 2.157011 14 C 2.665144 3.006031 2.802266 4.102029 2.477975 15 H 2.324022 2.802273 2.211197 3.862513 2.792248 16 H 3.004722 4.102028 3.862506 5.196775 3.474287 11 12 13 14 15 11 H 0.000000 12 C 2.157011 0.000000 13 H 2.366907 1.105275 0.000000 14 C 3.404078 1.335222 2.114885 0.000000 15 H 3.865005 2.142730 3.115213 1.098083 0.000000 16 H 4.287068 2.130124 2.465493 1.097711 1.851455 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3704601 1.6652027 1.2855614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7912733217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000011 0.000000 0.000000 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746633507564E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=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 0.000207796 -0.000002605 -0.000031758 2 1 0.000021505 0.000002140 0.000049675 3 1 0.000013037 0.000002044 -0.000055340 4 6 0.000207133 0.000003939 -0.000031519 5 1 0.000012949 -0.000001866 -0.000055303 6 1 0.000021418 -0.000002097 0.000049713 7 6 -0.000142396 0.000000603 0.000058597 8 1 -0.000017869 0.000000068 0.000011717 9 1 -0.000011515 0.000000047 0.000004594 10 6 -0.000070288 -0.000000299 -0.000028391 11 1 -0.000000156 -0.000000036 -0.000009068 12 6 -0.000069819 -0.000000111 -0.000028816 13 1 -0.000000020 0.000000043 -0.000009200 14 6 -0.000142362 -0.000001556 0.000058724 15 1 -0.000017966 -0.000000191 0.000011829 16 1 -0.000011448 -0.000000123 0.000004546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207796 RMS 0.000057864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000427 Magnitude of corrector gradient = 0.0004047740 Magnitude of analytic gradient = 0.0004008923 Magnitude of difference = 0.0000147124 Angle between gradients (degrees)= 2.0186 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000949 at pt 190 Maximum DWI gradient std dev = 1.110819149 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24923 NET REACTION COORDINATE UP TO THIS POINT = 14.96417 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536839 -0.654538 -0.365841 2 1 0 1.610564 -1.248497 -0.341753 3 1 0 3.462454 -1.246264 -0.390497 4 6 0 2.532247 0.671511 -0.365545 5 1 0 3.453741 1.269643 -0.389937 6 1 0 1.601876 1.259029 -0.341190 7 6 0 -0.909284 -1.505884 0.529075 8 1 0 -0.133428 -1.105610 1.195114 9 1 0 -0.958040 -2.601447 0.480765 10 6 0 -1.739678 -0.730753 -0.172704 11 1 0 -2.503369 -1.192234 -0.825000 12 6 0 -1.744462 0.718840 -0.173277 13 1 0 -2.510737 1.174755 -0.826459 14 6 0 -0.919716 1.499991 0.528487 15 1 0 -0.141730 1.105378 1.195420 16 1 0 -0.975680 2.595170 0.479282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100615 0.000000 3 H 1.098868 1.852534 0.000000 4 C 1.326057 2.129905 2.131612 0.000000 5 H 2.131610 3.121002 2.515922 1.098867 0.000000 6 H 2.129906 2.507541 3.121005 1.100618 1.852537 7 C 3.660796 2.678474 4.474943 4.169596 5.252059 8 H 3.125759 2.328923 3.932469 3.563655 4.584975 9 H 4.089178 3.017405 4.704932 4.859073 5.933572 10 C 4.281555 3.394224 5.232148 4.500319 5.569594 11 H 5.089562 4.142600 5.981869 5.389069 6.460439 12 C 4.500310 3.892942 5.569632 4.281290 5.231791 13 H 5.388553 4.805435 6.459907 5.088946 5.981183 14 C 4.170083 3.835860 5.252606 3.660836 4.474783 15 H 3.565049 3.312727 4.586447 3.126500 3.932906 16 H 4.859282 4.704948 5.933815 4.088979 4.704501 6 7 8 9 10 6 H 0.000000 7 C 3.835105 0.000000 8 H 3.311046 1.098081 0.000000 9 H 4.704472 1.097711 1.851434 0.000000 10 C 3.892763 1.335244 2.142775 2.130136 0.000000 11 H 4.805809 2.114947 3.115283 2.465552 1.105296 12 C 3.393815 2.477946 2.792229 3.474268 1.449601 13 H 4.142001 3.404107 3.865025 4.287121 2.157055 14 C 2.678213 3.005894 2.802106 4.101895 2.477948 15 H 2.329150 2.802114 2.211003 3.862337 2.792235 16 H 3.016992 4.101894 3.862328 5.196648 3.474269 11 12 13 14 15 11 H 0.000000 12 C 2.157055 0.000000 13 H 2.367000 1.105297 0.000000 14 C 3.404109 1.335244 2.114948 0.000000 15 H 3.865030 2.142777 3.115285 1.098081 0.000000 16 H 4.287122 2.130135 2.465551 1.097711 1.851434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3644951 1.6468378 1.2751363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6273339736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000184 0.000001 0.000066 Rot= 1.000000 0.000001 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746294108139E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 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 0.000160560 -0.000395082 -0.000018121 2 1 0.000511178 0.000226157 0.000031782 3 1 -0.000492859 0.000229499 -0.000035246 4 6 0.000156787 0.000396110 -0.000017686 5 1 -0.000491023 -0.000232456 -0.000035298 6 1 0.000512983 -0.000223081 0.000031722 7 6 -0.000116374 0.000020160 0.000029081 8 1 -0.000023997 -0.000003508 -0.000004660 9 1 -0.000008585 0.000001033 0.000003156 10 6 -0.000042497 -0.000017564 -0.000010784 11 1 0.000012227 0.000004334 0.000004800 12 6 -0.000042006 0.000017776 -0.000011193 13 1 0.000012867 -0.000004468 0.000005062 14 6 -0.000116179 -0.000021317 0.000029220 15 1 -0.000024628 0.000003535 -0.000004984 16 1 -0.000008454 -0.000001128 0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512983 RMS 0.000183737 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 = 0.000000807 at pt 252 Maximum DWI gradient std dev = 0.872985015 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535937 -0.654541 -0.365491 2 1 0 1.610665 -1.248521 -0.337633 3 1 0 3.460565 -1.246250 -0.394022 4 6 0 2.531346 0.671507 -0.365196 5 1 0 3.451855 1.269617 -0.393463 6 1 0 1.601980 1.259052 -0.337072 7 6 0 -0.908777 -1.505884 0.528828 8 1 0 -0.132935 -1.105597 1.194844 9 1 0 -0.957466 -2.601446 0.480454 10 6 0 -1.739255 -0.730751 -0.172807 11 1 0 -2.502985 -1.192233 -0.825019 12 6 0 -1.744042 0.718841 -0.173377 13 1 0 -2.510362 1.174756 -0.826466 14 6 0 -0.919208 1.499995 0.528239 15 1 0 -0.141231 1.105369 1.195139 16 1 0 -0.975110 2.595173 0.478975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099871 0.000000 3 H 1.098121 1.850761 0.000000 4 C 1.326057 2.129536 2.131214 0.000000 5 H 2.131214 3.119955 2.515882 1.098121 0.000000 6 H 2.129535 2.507587 3.119955 1.099873 1.850764 7 C 3.659323 2.676672 4.473277 4.168304 5.250632 8 H 3.124256 2.325738 3.931606 3.562334 4.584221 9 H 4.087777 3.015786 4.703218 4.857896 5.932198 10 C 4.280211 3.393702 5.229991 4.499042 5.567566 11 H 5.088321 4.142804 5.979348 5.387899 6.458100 12 C 4.499034 3.892499 5.567603 4.279951 5.229640 13 H 5.387389 4.805630 6.457573 5.087715 5.978672 14 C 4.168790 3.834622 5.251175 3.659364 4.473120 15 H 3.563717 3.310488 4.585682 3.124988 3.932035 16 H 4.858109 4.703941 5.932442 4.087585 4.702794 6 7 8 9 10 6 H 0.000000 7 C 3.833869 0.000000 8 H 3.308816 1.098060 0.000000 9 H 4.703462 1.097710 1.851423 0.000000 10 C 3.892320 1.335221 2.142718 2.130127 0.000000 11 H 4.805999 2.114894 3.115202 2.465516 1.105273 12 C 3.393301 2.477935 2.792180 3.474263 1.449601 13 H 4.142218 3.404074 3.864952 4.287099 2.157043 14 C 2.676418 3.005896 2.802088 4.101897 2.477937 15 H 2.325957 2.802095 2.210982 3.862317 2.792185 16 H 3.015386 4.101896 3.862308 5.196649 3.474264 11 12 13 14 15 11 H 0.000000 12 C 2.157043 0.000000 13 H 2.367000 1.105273 0.000000 14 C 3.404077 1.335221 2.114893 0.000000 15 H 3.864957 2.142719 3.115202 1.098059 0.000000 16 H 4.287102 2.130127 2.465514 1.097710 1.851422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648066 1.6479796 1.2757937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6419097502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000014 0.000000 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746274466722E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=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 0.000162812 -0.000004607 -0.000024370 2 1 0.000022182 0.000003132 0.000039998 3 1 0.000004779 0.000003149 -0.000044390 4 6 0.000162085 0.000005648 -0.000024097 5 1 0.000004692 -0.000003023 -0.000044347 6 1 0.000022094 -0.000003086 0.000040041 7 6 -0.000112007 0.000000403 0.000045603 8 1 -0.000014003 0.000000024 0.000008980 9 1 -0.000009140 0.000000030 0.000003654 10 6 -0.000054480 -0.000000266 -0.000022419 11 1 -0.000000034 -0.000000010 -0.000007026 12 6 -0.000053955 -0.000000035 -0.000022895 13 1 0.000000119 0.000000019 -0.000007173 14 6 -0.000111966 -0.000001164 0.000045738 15 1 -0.000014113 -0.000000122 0.000009105 16 1 -0.000009065 -0.000000092 0.000003598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162812 RMS 0.000045466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000628 Magnitude of corrector gradient = 0.0003197248 Magnitude of analytic gradient = 0.0003149978 Magnitude of difference = 0.0000207927 Angle between gradients (degrees)= 3.6563 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000955 at pt 234 Maximum DWI gradient std dev = 1.195396111 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24908 NET REACTION COORDINATE UP TO THIS POINT = 15.21325 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001272 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 1.469382 -0.693669 -0.242108 2 1 0 1.343098 -1.233522 -1.192586 3 1 0 2.042746 -1.231724 0.528417 4 6 0 1.465253 0.703074 -0.241947 5 1 0 2.034536 1.244505 0.529265 6 1 0 1.335221 1.242583 -1.192078 7 6 0 -0.335432 -1.410385 0.511996 8 1 0 -0.073355 -1.050675 1.519857 9 1 0 -0.233197 -2.496020 0.372464 10 6 0 -1.227830 -0.698004 -0.284876 11 1 0 -1.817595 -1.231926 -1.047045 12 6 0 -1.232951 0.689497 -0.285098 13 1 0 -1.828117 1.218841 -1.046265 14 6 0 -0.346038 1.408774 0.511608 15 1 0 -0.080810 1.051610 1.519506 16 1 0 -0.250480 2.494818 0.370739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100362 0.000000 3 H 1.100890 1.857784 0.000000 4 C 1.396749 2.160796 2.161111 0.000000 5 H 2.161235 3.095719 2.476243 1.100909 0.000000 6 H 2.160906 2.476118 3.095624 1.100330 1.857974 7 C 2.083197 2.398821 2.384936 2.877082 3.558860 8 H 2.368969 3.065472 2.343847 2.923509 3.269912 9 H 2.554397 2.554993 2.608196 3.673750 4.377069 10 C 2.697555 2.778559 3.412180 3.036043 3.883195 11 H 3.426640 3.164042 4.169450 3.894803 4.843178 12 C 3.036050 3.340294 3.883695 2.698583 3.412871 13 H 3.895878 4.011496 4.844427 3.429173 4.171695 14 C 2.878212 3.569199 3.560731 2.084858 2.386300 15 H 2.924445 3.821621 3.271905 2.369495 2.343603 16 H 3.674229 4.345572 4.378455 2.555283 2.609542 6 7 8 9 10 6 H 0.000000 7 C 3.568359 0.000000 8 H 3.820695 1.101753 0.000000 9 H 4.345674 1.099329 1.852318 0.000000 10 C 3.340378 1.392432 2.171233 2.157372 0.000000 11 H 4.010546 2.158533 3.108731 2.474522 1.101724 12 C 2.779213 2.418761 2.762376 3.402854 1.387510 13 H 3.166785 3.401341 3.849010 4.284479 2.148104 14 C 2.399332 2.819179 2.672042 3.908901 2.418771 15 H 3.065013 2.672326 2.102298 3.731569 2.762716 16 H 2.554395 3.908681 3.731269 4.990869 3.402816 11 12 13 14 15 11 H 0.000000 12 C 2.148078 0.000000 13 H 2.450790 1.101727 0.000000 14 C 3.401201 1.392376 2.158610 0.000000 15 H 3.849434 2.171440 3.108735 1.101713 0.000000 16 H 4.284225 2.157442 2.474865 1.099304 1.852378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3907884 3.8927824 2.4703102 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2977845306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.008676 -0.000028 0.001078 Rot= 0.999919 -0.000051 0.012700 0.000005 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110502111539 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.33D-05 Max=1.56D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.43D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.15D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.26D-08 NDo= 51 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 -0.012834519 -0.006947703 0.005210063 2 1 0.000861876 0.000370599 -0.000119722 3 1 0.000763159 0.000373334 -0.000500084 4 6 -0.012947106 0.006868452 0.005240107 5 1 0.000730223 -0.000381972 -0.000536804 6 1 0.000880616 -0.000365125 -0.000110702 7 6 0.014236401 0.003740816 -0.003092099 8 1 -0.001093825 -0.000468599 0.000279121 9 1 0.000240333 0.000198943 -0.000161893 10 6 -0.001631049 0.004044111 -0.002208229 11 1 -0.000508655 -0.000173420 0.000581698 12 6 -0.001701275 -0.004030196 -0.002083124 13 1 -0.000428092 0.000170287 0.000526917 14 6 0.014341712 -0.003658102 -0.003157340 15 1 -0.001104097 0.000448695 0.000267633 16 1 0.000194298 -0.000190121 -0.000135541 ------------------------------------------------------------------- Cartesian Forces: Max 0.014341712 RMS 0.004548600 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 = 0.000009669 at pt 48 Maximum DWI gradient std dev = 0.027997628 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.24949 # 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 1.454388 -0.701335 -0.235951 2 1 0 1.354804 -1.229689 -1.196587 3 1 0 2.054671 -1.227652 0.522924 4 6 0 1.450119 0.710639 -0.235784 5 1 0 2.046314 1.240569 0.523729 6 1 0 1.347063 1.238836 -1.196094 7 6 0 -0.318962 -1.406136 0.508025 8 1 0 -0.087690 -1.055829 1.527245 9 1 0 -0.230275 -2.493732 0.370239 10 6 0 -1.229690 -0.693232 -0.287346 11 1 0 -1.825030 -1.234772 -1.039363 12 6 0 -1.234834 0.684730 -0.287488 13 1 0 -1.834794 1.221638 -1.039152 14 6 0 -0.329467 1.404618 0.507591 15 1 0 -0.095214 1.056540 1.526850 16 1 0 -0.247937 2.492618 0.368779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100861 0.000000 3 H 1.101472 1.856484 0.000000 4 C 1.411980 2.167279 2.167509 0.000000 5 H 2.167597 3.088663 2.468235 1.101423 0.000000 6 H 2.167407 2.468537 3.088575 1.100821 1.856541 7 C 2.048174 2.395481 2.380380 2.857208 3.549622 8 H 2.369079 3.087115 2.372319 2.931474 3.291574 9 H 2.533425 2.562269 2.616724 3.668648 4.376233 10 C 2.684582 2.791794 3.424787 3.025705 3.889682 11 H 3.418276 3.183723 4.182448 3.893195 4.853645 12 C 3.025846 3.346294 3.890349 2.685576 3.425341 13 H 3.893799 4.025832 4.854590 3.420113 4.184011 14 C 2.858326 3.560977 3.551506 2.049668 2.381492 15 H 2.932381 3.840118 3.293541 2.369511 2.371974 16 H 3.669461 4.344504 4.377919 2.534628 2.618248 6 7 8 9 10 6 H 0.000000 7 C 3.560271 0.000000 8 H 3.839346 1.102276 0.000000 9 H 4.344359 1.099870 1.851096 0.000000 10 C 3.346395 1.403663 2.174484 2.161723 0.000000 11 H 4.025602 2.166106 3.104489 2.472894 1.101465 12 C 2.792631 2.417308 2.763827 3.397699 1.377972 13 H 3.185771 3.405393 3.850406 4.285422 2.144317 14 C 2.395991 2.810773 2.674313 3.902029 2.417292 15 H 3.086716 2.674480 2.112383 3.736365 2.764063 16 H 2.562190 3.901886 3.736202 4.986381 3.397643 11 12 13 14 15 11 H 0.000000 12 C 2.144326 0.000000 13 H 2.456430 1.101464 0.000000 14 C 3.405313 1.403595 2.166080 0.000000 15 H 3.850692 2.174580 3.104474 1.102235 0.000000 16 H 4.285268 2.161738 2.473009 1.099846 1.851154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4026120 3.9263302 2.4851704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3849431848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000200 0.000001 0.000134 Rot= 1.000000 0.000000 -0.000056 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106947401347 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.86D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.05D-05 Max=1.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.34D-07 Max=5.97D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.97D-08 Max=7.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=7.04D-09 NDo= 51 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 -0.025898026 -0.012890519 0.010732835 2 1 0.001617337 0.000686874 -0.000355366 3 1 0.001509703 0.000717878 -0.000927373 4 6 -0.026021879 0.012717987 0.010711216 5 1 0.001506213 -0.000702401 -0.000924323 6 1 0.001628191 -0.000678786 -0.000357448 7 6 0.028342248 0.007620264 -0.007052662 8 1 -0.002060105 -0.000792820 0.000744428 9 1 0.000426409 0.000380178 -0.000321003 10 6 -0.002902134 0.007053040 -0.003981841 11 1 -0.001035470 -0.000403177 0.001161128 12 6 -0.002861482 -0.007070131 -0.003951598 13 1 -0.001008111 0.000397790 0.001132792 14 6 0.028407957 -0.007432128 -0.007045687 15 1 -0.002069569 0.000774249 0.000745713 16 1 0.000418716 -0.000378298 -0.000310809 ------------------------------------------------------------------- Cartesian Forces: Max 0.028407957 RMS 0.009021908 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 = 0.000011145 at pt 13 Maximum DWI gradient std dev = 0.012721188 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49890 # 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 1.439130 -0.708702 -0.229594 2 1 0 1.365590 -1.225284 -1.199790 3 1 0 2.065551 -1.223093 0.517307 4 6 0 1.434798 0.717906 -0.229440 5 1 0 2.057175 1.236111 0.518130 6 1 0 1.357916 1.234490 -1.199322 7 6 0 -0.302363 -1.401697 0.503707 8 1 0 -0.101432 -1.060867 1.533377 9 1 0 -0.227217 -2.491253 0.367924 10 6 0 -1.231318 -0.689192 -0.289647 11 1 0 -1.832601 -1.237833 -1.031247 12 6 0 -1.236436 0.680679 -0.289778 13 1 0 -1.842221 1.224645 -1.031167 14 6 0 -0.312836 1.400289 0.503281 15 1 0 -0.109018 1.061461 1.532998 16 1 0 -0.244899 2.490161 0.366511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101610 0.000000 3 H 1.102208 1.854285 0.000000 4 C 1.426615 2.173098 2.173236 0.000000 5 H 2.173332 3.080260 2.459218 1.102157 0.000000 6 H 2.173239 2.459786 3.080142 1.101563 1.854348 7 C 2.012653 2.390626 2.374680 2.836891 3.539161 8 H 2.367576 3.106346 2.398860 2.937951 3.311558 9 H 2.512215 2.568548 2.624373 3.663036 4.374271 10 C 2.671195 2.803513 3.435924 3.015249 3.895315 11 H 3.409816 3.202653 4.194500 3.891491 4.863263 12 C 3.015403 3.351321 3.896005 2.672175 3.436437 13 H 3.891994 4.039881 4.864142 3.411511 4.195920 14 C 2.838016 3.551224 3.541052 2.014137 2.375737 15 H 2.938872 3.856397 3.313542 2.368034 2.398510 16 H 3.663880 4.341831 4.375976 2.513449 2.625866 6 7 8 9 10 6 H 0.000000 7 C 3.550538 0.000000 8 H 3.855646 1.103068 0.000000 9 H 4.341667 1.100552 1.849353 0.000000 10 C 3.351447 1.414225 2.176741 2.165189 0.000000 11 H 4.039806 2.173606 3.099284 2.471032 1.101144 12 C 2.804397 2.416279 2.764980 3.392970 1.369880 13 H 3.204568 3.409498 3.851078 4.286443 2.141454 14 C 2.391184 2.802006 2.676392 3.894836 2.416252 15 H 3.106028 2.676560 2.122341 3.740741 2.765208 16 H 2.568571 3.894700 3.740582 4.981445 3.392912 11 12 13 14 15 11 H 0.000000 12 C 2.141466 0.000000 13 H 2.462497 1.101150 0.000000 14 C 3.409421 1.414150 2.173569 0.000000 15 H 3.851343 2.176828 3.099285 1.103025 0.000000 16 H 4.286311 2.165199 2.471128 1.100519 1.849416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4156157 3.9616801 2.5003493 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4891060281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000140 0.000000 0.000133 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101298846674 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.96D-05 Max=6.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.38D-08 Max=6.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.86D-09 Max=9.48D-08 NDo= 51 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 -0.036631321 -0.016917966 0.015402933 2 1 0.002016164 0.000988959 -0.000407749 3 1 0.001938523 0.001025785 -0.001214828 4 6 -0.036760390 0.016673437 0.015367485 5 1 0.001937397 -0.001007108 -0.001211113 6 1 0.002029771 -0.000978446 -0.000412553 7 6 0.039512547 0.011048047 -0.010756698 8 1 -0.002656721 -0.001048620 0.000905266 9 1 0.000666712 0.000551558 -0.000491306 10 6 -0.003330924 0.008208079 -0.005152730 11 1 -0.001522592 -0.000618230 0.001715491 12 6 -0.003271620 -0.008230749 -0.005139552 13 1 -0.001503453 0.000607263 0.001696529 14 6 0.039578070 -0.010782918 -0.010725247 15 1 -0.002670405 0.001027878 0.000909431 16 1 0.000668243 -0.000546970 -0.000485359 ------------------------------------------------------------------- Cartesian Forces: Max 0.039578070 RMS 0.012576033 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 = 0.000013814 at pt 28 Maximum DWI gradient std dev = 0.007647949 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.74831 # 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 1.423553 -0.715587 -0.223004 2 1 0 1.375007 -1.220457 -1.202007 3 1 0 2.075068 -1.218123 0.511810 4 6 0 1.419171 0.724687 -0.222866 5 1 0 2.066689 1.231231 0.512649 6 1 0 1.367401 1.229713 -1.201565 7 6 0 -0.285702 -1.396978 0.498951 8 1 0 -0.114043 -1.065770 1.538107 9 1 0 -0.223579 -2.488474 0.365292 10 6 0 -1.232582 -0.685946 -0.291745 11 1 0 -1.840481 -1.241125 -1.022480 12 6 0 -1.237676 0.677425 -0.291873 13 1 0 -1.850028 1.227879 -1.022475 14 6 0 -0.296149 1.395682 0.498540 15 1 0 -0.121697 1.066269 1.537752 16 1 0 -0.241242 2.487406 0.363900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102586 0.000000 3 H 1.103162 1.851286 0.000000 4 C 1.440281 2.178131 2.178178 0.000000 5 H 2.178281 3.070707 2.449369 1.103108 0.000000 6 H 2.178285 2.450182 3.070561 1.102535 1.851360 7 C 1.976630 2.383773 2.367570 2.815861 3.527239 8 H 2.363968 3.122407 2.422541 2.942364 3.329170 9 H 2.490435 2.572892 2.630406 3.656359 4.370726 10 C 2.657189 2.813148 3.445208 3.004401 3.899719 11 H 3.401363 3.220563 4.205485 3.889619 4.871873 12 C 3.004557 3.355057 3.900420 2.658163 3.445690 13 H 3.890057 4.053077 4.872713 3.402976 4.206815 14 C 2.816995 3.539605 3.529139 1.978126 2.368596 15 H 2.943310 3.869822 3.331183 2.364472 2.422206 16 H 3.657207 4.337347 4.372427 2.491676 2.631853 6 7 8 9 10 6 H 0.000000 7 C 3.538928 0.000000 8 H 3.869072 1.104088 0.000000 9 H 4.337185 1.101402 1.847046 0.000000 10 C 3.355210 1.423850 2.178016 2.167693 0.000000 11 H 4.053100 2.180913 3.093209 2.469041 1.100790 12 C 2.814069 2.415534 2.765882 3.388683 1.363380 13 H 3.222410 3.413463 3.851110 4.287483 2.139610 14 C 2.384387 2.792680 2.678173 3.887119 2.415499 15 H 3.122176 2.678357 2.132053 3.744495 2.766113 16 H 2.572976 3.886986 3.744329 4.975912 3.388627 11 12 13 14 15 11 H 0.000000 12 C 2.139624 0.000000 13 H 2.469022 1.100797 0.000000 14 C 3.413388 1.423770 2.180868 0.000000 15 H 3.851373 2.178104 3.093220 1.104042 0.000000 16 H 4.287372 2.167707 2.469137 1.101364 1.847119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4304732 3.9996659 2.5162164 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6168154652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000085 0.000000 0.000137 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940966358781E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.69D-05 Max=5.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.31D-07 Max=2.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.06D-08 Max=4.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.70D-08 NDo= 51 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 -0.044737826 -0.018866857 0.019092006 2 1 0.002056736 0.001248021 -0.000296439 3 1 0.001997669 0.001288420 -0.001368972 4 6 -0.044867039 0.018568410 0.019046007 5 1 0.001999396 -0.001269030 -0.001365247 6 1 0.002073287 -0.001238034 -0.000302191 7 6 0.047455007 0.013946846 -0.014143447 8 1 -0.002865483 -0.001188121 0.000812261 9 1 0.000950667 0.000719905 -0.000669584 10 6 -0.002981042 0.007896161 -0.005625392 11 1 -0.001888061 -0.000795621 0.002199405 12 6 -0.002919803 -0.007918772 -0.005618837 13 1 -0.001875052 0.000781876 0.002184445 14 6 0.047526407 -0.013626485 -0.014096139 15 1 -0.002882267 0.001167142 0.000817890 16 1 0.000957403 -0.000713861 -0.000665767 ------------------------------------------------------------------- Cartesian Forces: Max 0.047526407 RMS 0.015143046 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 = 0.000011768 at pt 45 Maximum DWI gradient std dev = 0.005163777 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99772 # 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 1.407689 -0.721939 -0.216194 2 1 0 1.382806 -1.215305 -1.203204 3 1 0 2.082957 -1.212840 0.506614 4 6 0 1.403265 0.730933 -0.216071 5 1 0 2.074587 1.226024 0.507466 6 1 0 1.375268 1.224597 -1.202787 7 6 0 -0.269031 -1.391982 0.493745 8 1 0 -0.125235 -1.070418 1.541403 9 1 0 -0.219241 -2.485387 0.362295 10 6 0 -1.233460 -0.683410 -0.293626 11 1 0 -1.848533 -1.244611 -1.013093 12 6 0 -1.238533 0.674881 -0.293753 13 1 0 -1.858037 1.231305 -1.013141 14 6 0 -0.279453 1.390799 0.493352 15 1 0 -0.132957 1.070837 1.541073 16 1 0 -0.236871 2.484346 0.360916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103729 0.000000 3 H 1.104274 1.847619 0.000000 4 C 1.452879 2.182359 2.182317 0.000000 5 H 2.182429 3.060235 2.438879 1.104217 0.000000 6 H 2.182526 2.439913 3.060061 1.103674 1.847705 7 C 1.940196 2.374746 2.358835 2.794134 3.513786 8 H 2.358058 3.134972 2.442782 2.944468 3.343933 9 H 2.468056 2.574967 2.634448 3.648527 4.365466 10 C 2.642564 2.820477 3.452434 2.993109 3.902673 11 H 3.392818 3.237059 4.215107 3.887442 4.879242 12 C 2.993261 3.357279 3.903380 2.643535 3.452894 13 H 3.887834 4.065106 4.880055 3.394376 4.216373 14 C 2.795275 3.526072 3.515692 1.941712 2.359842 15 H 2.945441 3.880082 3.345977 2.358616 2.442474 16 H 3.649369 4.330963 4.367152 2.469295 2.635847 6 7 8 9 10 6 H 0.000000 7 C 3.525397 0.000000 8 H 3.879327 1.105291 0.000000 9 H 4.330811 1.102403 1.844253 0.000000 10 C 3.357458 1.432533 2.178364 2.169330 0.000000 11 H 4.065201 2.187946 3.086349 2.466944 1.100406 12 C 2.821433 2.414956 2.766460 3.384768 1.358301 13 H 3.238869 3.417204 3.850484 4.288506 2.138676 14 C 2.375418 2.782801 2.679512 3.878868 2.414913 15 H 3.134829 2.679718 2.141269 3.747491 2.766696 16 H 2.575097 3.878737 3.747314 4.969765 3.384715 11 12 13 14 15 11 H 0.000000 12 C 2.138691 0.000000 13 H 2.475935 1.100414 0.000000 14 C 3.417129 1.432448 2.187895 0.000000 15 H 3.850748 2.178455 3.086367 1.105240 0.000000 16 H 4.288412 2.169351 2.467048 1.102360 1.844337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4474183 4.0405258 2.5328937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7703772237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000032 0.000000 0.000144 Rot= 1.000000 0.000001 -0.000106 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.858060033644E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.30D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.89D-05 Max=4.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.25D-09 Max=2.31D-08 NDo= 51 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 -0.050749111 -0.019355191 0.021962913 2 1 0.001843556 0.001450534 -0.000093369 3 1 0.001795121 0.001490114 -0.001402395 4 6 -0.050875024 0.019017943 0.021910322 5 1 0.001799476 -0.001471944 -0.001399064 6 1 0.001862172 -0.001442674 -0.000099554 7 6 0.052902720 0.016355810 -0.017187941 8 1 -0.002785111 -0.001230539 0.000570055 9 1 0.001254058 0.000876347 -0.000846830 10 6 -0.002142531 0.006865503 -0.005610521 11 1 -0.002135531 -0.000935209 0.002607214 12 6 -0.002087092 -0.006883899 -0.005607592 13 1 -0.002127022 0.000919681 0.002594955 14 6 0.052983824 -0.015998852 -0.017130378 15 1 -0.002803700 0.001210944 0.000576434 16 1 0.001264196 -0.000868567 -0.000844249 ------------------------------------------------------------------- Cartesian Forces: Max 0.052983824 RMS 0.016969803 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 = 0.000008687 at pt 45 Maximum DWI gradient std dev = 0.003852498 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24713 # 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 1.391589 -0.727758 -0.209188 2 1 0 1.388880 -1.209924 -1.203430 3 1 0 2.089100 -1.207351 0.501864 4 6 0 1.387128 0.736645 -0.209082 5 1 0 2.080748 1.220598 0.502727 6 1 0 1.381411 1.219240 -1.203036 7 6 0 -0.252400 -1.386738 0.488110 8 1 0 -0.134845 -1.074725 1.543323 9 1 0 -0.214177 -2.482016 0.358926 10 6 0 -1.233962 -0.681461 -0.295293 11 1 0 -1.856615 -1.248245 -1.003149 12 6 0 -1.239020 0.672927 -0.295419 13 1 0 -1.866095 1.234881 -1.003237 14 6 0 -0.262796 1.385667 0.487734 15 1 0 -0.142635 1.075077 1.543017 16 1 0 -0.231766 2.481006 0.357555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104993 0.000000 3 H 1.105498 1.843459 0.000000 4 C 1.464410 2.185832 2.185710 0.000000 5 H 2.185830 3.049113 2.427963 1.105437 0.000000 6 H 2.186010 2.429176 3.048910 1.104932 1.843557 7 C 1.903465 2.363550 2.348402 2.771802 3.498856 8 H 2.349826 3.143990 2.459301 2.944212 3.355622 9 H 2.445130 2.574678 2.636340 3.639586 4.358521 10 C 2.627371 2.825471 3.457566 2.981371 3.904097 11 H 3.384097 3.251895 4.223199 3.884869 4.885252 12 C 2.981520 3.357897 3.904804 2.628339 3.458011 13 H 3.885225 4.075783 4.886041 3.385614 4.224418 14 C 2.772950 3.510721 3.500765 1.905001 2.349398 15 H 2.945213 3.887125 3.357696 2.350439 2.459028 16 H 3.640418 4.322745 4.360186 2.446362 2.637693 6 7 8 9 10 6 H 0.000000 7 C 3.510048 0.000000 8 H 3.886360 1.106638 0.000000 9 H 4.322606 1.103531 1.841075 0.000000 10 C 3.358101 1.440347 2.177894 2.170245 0.000000 11 H 4.075936 2.194662 3.078818 2.464760 1.100001 12 C 2.826461 2.414448 2.766670 3.381144 1.354398 13 H 3.253684 3.420674 3.849217 4.289480 2.138491 14 C 2.364279 2.772424 2.680329 3.870132 2.414397 15 H 3.143932 2.680562 2.149815 3.749679 2.766912 16 H 2.574847 3.870001 3.749488 4.963052 3.381095 11 12 13 14 15 11 H 0.000000 12 C 2.138507 0.000000 13 H 2.483144 1.100010 0.000000 14 C 3.420598 1.440257 2.194608 0.000000 15 H 3.849483 2.177988 3.078841 1.106584 0.000000 16 H 4.289401 2.170272 2.464876 1.103484 1.841169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4664916 4.0842716 2.5504049 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9499765229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000017 0.000000 0.000156 Rot= 1.000000 0.000001 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767505813065E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.64D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.84D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.64D-08 Max=9.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 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 -0.055188494 -0.019005414 0.024189332 2 1 0.001484963 0.001599411 0.000142662 3 1 0.001440801 0.001632504 -0.001344381 4 6 -0.055312509 0.018641894 0.024134430 5 1 0.001447328 -0.001616685 -0.001341653 6 1 0.001504633 -0.001594440 0.000136417 7 6 0.056583296 0.018307358 -0.019861601 8 1 -0.002523541 -0.001206604 0.000263835 9 1 0.001551370 0.001012132 -0.001014732 10 6 -0.001084129 0.005660213 -0.005324183 11 1 -0.002285964 -0.001041293 0.002947473 12 6 -0.001036582 -0.005672385 -0.005323304 13 1 -0.002280900 0.001024720 0.002937265 14 6 0.056678727 -0.017928183 -0.019799076 15 1 -0.002542828 0.001189377 0.000270418 16 1 0.001563829 -0.001002604 -0.001012904 ------------------------------------------------------------------- Cartesian Forces: Max 0.056678727 RMS 0.018279801 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 = 0.000006263 at pt 45 Maximum DWI gradient std dev = 0.002896617 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49655 # 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 1.375312 -0.733078 -0.202018 2 1 0 1.393260 -1.204395 -1.202787 3 1 0 2.093515 -1.201750 0.497657 4 6 0 1.370815 0.741859 -0.201928 5 1 0 2.085187 1.215047 0.498528 6 1 0 1.385857 1.213724 -1.202414 7 6 0 -0.235850 -1.381289 0.482084 8 1 0 -0.142844 -1.078653 1.543995 9 1 0 -0.208426 -2.478403 0.355201 10 6 0 -1.234119 -0.679971 -0.296758 11 1 0 -1.864620 -1.251987 -0.992709 12 6 0 -1.239164 0.671436 -0.296885 13 1 0 -1.874087 1.238564 -0.992828 14 6 0 -0.246216 1.380328 0.481727 15 1 0 -0.150698 1.078951 1.543713 16 1 0 -0.225970 2.477428 0.353835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106345 0.000000 3 H 1.106804 1.838987 0.000000 4 C 1.474943 2.188635 2.188454 0.000000 5 H 2.188579 3.037587 2.416812 1.106739 0.000000 6 H 2.188822 2.418130 3.037357 1.106281 1.839094 7 C 1.866552 2.350336 2.336325 2.749000 3.482592 8 H 2.339398 3.149640 2.472099 2.941713 3.364251 9 H 2.421751 2.572124 2.636109 3.629667 4.350032 10 C 2.611690 2.828255 3.460708 2.969222 3.904020 11 H 3.375146 3.264993 4.229721 3.881855 4.889889 12 C 2.969367 3.356941 3.904724 2.612656 3.461142 13 H 3.882183 4.085057 4.890659 3.376630 4.230903 14 C 2.750154 3.493746 3.484498 1.868105 2.337314 15 H 2.942742 3.891110 3.366352 2.340063 2.471865 16 H 3.630485 4.312864 4.351672 2.422972 2.637420 6 7 8 9 10 6 H 0.000000 7 C 3.493074 0.000000 8 H 3.890332 1.108104 0.000000 9 H 4.312738 1.104767 1.837616 0.000000 10 C 3.357167 1.447406 2.176742 2.170588 0.000000 11 H 4.085255 2.201051 3.070737 2.462506 1.099581 12 C 2.829275 2.413941 2.766509 3.377739 1.351416 13 H 3.266769 3.423860 3.847359 4.290391 2.138890 14 C 2.351117 2.761637 2.680614 3.860990 2.413882 15 H 3.149664 2.680875 2.157619 3.751088 2.766757 16 H 2.572323 3.860861 3.750881 4.955862 3.377693 11 12 13 14 15 11 H 0.000000 12 C 2.138906 0.000000 13 H 2.490569 1.099590 0.000000 14 C 3.423781 1.447312 2.200994 0.000000 15 H 3.847627 2.176839 3.070762 1.108046 0.000000 16 H 4.290325 2.170624 2.462636 1.104714 1.837719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4875888 4.1307580 2.5687007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1542322158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000060 0.000000 0.000170 Rot= 1.000000 0.000001 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671547029070E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.10D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.94D-05 Max=3.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.09D-06 Max=4.94D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.22D-08 NDo= 51 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 -0.058367307 -0.018210785 0.025871494 2 1 0.001063315 0.001703968 0.000375263 3 1 0.001016146 0.001724202 -0.001224462 4 6 -0.058495292 0.017832639 0.025819248 5 1 0.001024248 -0.001711234 -0.001222434 6 1 0.001083107 -0.001702036 0.000369285 7 6 0.058940149 0.019813232 -0.022126806 8 1 -0.002164482 -0.001143629 -0.000053039 9 1 0.001823290 0.001122323 -0.001167847 10 6 0.000022871 0.004542760 -0.004906673 11 1 -0.002361004 -0.001119257 0.003229872 12 6 0.000063212 -0.004548101 -0.004906874 13 1 -0.002358602 0.001102213 0.003221342 14 6 0.059056535 -0.019424223 -0.022065161 15 1 -0.002183579 0.001129215 -0.000046698 16 1 0.001837392 -0.001111287 -0.001166511 ------------------------------------------------------------------- Cartesian Forces: Max 0.059056535 RMS 0.019197007 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 = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.002231544 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74597 # 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 1.358910 -0.737949 -0.194717 2 1 0 1.396067 -1.198768 -1.201400 3 1 0 2.096307 -1.196104 0.494037 4 6 0 1.354377 0.746625 -0.194640 5 1 0 2.088005 1.209440 0.494913 6 1 0 1.388729 1.208099 -1.201047 7 6 0 -0.219411 -1.375683 0.475717 8 1 0 -0.149297 -1.082211 1.543577 9 1 0 -0.202054 -2.474600 0.351139 10 6 0 -1.233968 -0.678830 -0.298045 11 1 0 -1.872480 -1.255809 -0.981807 12 6 0 -1.239002 0.670293 -0.298172 13 1 0 -1.881943 1.242329 -0.981952 14 6 0 -0.229741 1.374829 0.475376 15 1 0 -0.157213 1.082467 1.543316 16 1 0 -0.219549 2.473663 0.349777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107766 0.000000 3 H 1.108170 1.834352 0.000000 4 C 1.484581 2.190858 2.190646 0.000000 5 H 2.190775 3.025842 2.405558 1.108103 0.000000 6 H 2.191049 2.406878 3.025586 1.107698 1.834467 7 C 1.829558 2.335335 2.322742 2.725872 3.465170 8 H 2.326987 3.152243 2.481379 2.937188 3.369998 9 H 2.398024 2.567512 2.633900 3.618928 4.340183 10 C 2.595609 2.829041 3.462036 2.956711 3.902544 11 H 3.365943 3.276412 4.234731 3.878399 4.893220 12 C 2.956856 3.354520 3.903245 2.596567 3.462462 13 H 3.878707 4.092978 4.893973 3.367395 4.235883 14 C 2.727026 3.475375 3.467066 1.831118 2.323722 15 H 2.938247 3.892322 3.372124 2.327699 2.481184 16 H 3.619731 4.301524 4.341795 2.399227 2.635172 6 7 8 9 10 6 H 0.000000 7 C 3.474706 0.000000 8 H 3.891531 1.109670 0.000000 9 H 4.301412 1.106092 1.833968 0.000000 10 C 3.354765 1.453835 2.175040 2.170502 0.000000 11 H 4.093213 2.207121 3.062199 2.460187 1.099152 12 C 2.830086 2.413398 2.766002 3.374496 1.349132 13 H 3.278180 3.426777 3.844977 4.291238 2.139732 14 C 2.336159 2.750532 2.680406 3.851533 2.413331 15 H 3.152340 2.680697 2.164693 3.751802 2.766257 16 H 2.567735 3.851405 3.751578 4.948294 3.374452 11 12 13 14 15 11 H 0.000000 12 C 2.139748 0.000000 13 H 2.498157 1.099160 0.000000 14 C 3.426694 1.453738 2.207063 0.000000 15 H 3.845247 2.175139 3.062226 1.109609 0.000000 16 H 4.291184 2.170544 2.460332 1.106035 1.834079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5105321 4.1797623 2.5876915 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3809907661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000096 0.000000 0.000186 Rot= 1.000000 0.000001 -0.000152 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571975855813E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.12D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.61D-08 Max=7.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.28D-09 NDo= 51 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 -0.060381917 -0.017158924 0.027031602 2 1 0.000634108 0.001773433 0.000583781 3 1 0.000575674 0.001774363 -0.001066077 4 6 -0.060523071 0.016778391 0.026987766 5 1 0.000584668 -0.001764279 -0.001064772 6 1 0.000653207 -0.001774264 0.000578389 7 6 0.060143410 0.020852237 -0.023925666 8 1 -0.001765460 -0.001061860 -0.000349949 9 1 0.002056984 0.001203457 -0.001303147 10 6 0.001082592 0.003598988 -0.004434528 11 1 -0.002378182 -0.001173746 0.003461451 12 6 0.001117637 -0.003597704 -0.004435178 13 1 -0.002377802 0.001156699 0.003454386 14 6 0.060289492 -0.020465774 -0.023871606 15 1 -0.001783655 0.001050337 -0.000344266 16 1 0.002072315 -0.001191354 -0.001302185 ------------------------------------------------------------------- Cartesian Forces: Max 0.060523071 RMS 0.019757998 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 = 0.000004837 at pt 19 Maximum DWI gradient std dev = 0.001777787 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99540 # 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 1.342427 -0.742420 -0.187309 2 1 0 1.397475 -1.193057 -1.199394 3 1 0 2.097628 -1.190444 0.491011 4 6 0 1.337854 0.750994 -0.187242 5 1 0 2.089355 1.203809 0.491890 6 1 0 1.390195 1.202383 -1.199057 7 6 0 -0.203105 -1.369965 0.469052 8 1 0 -0.154335 -1.085440 1.542228 9 1 0 -0.195121 -2.470653 0.346750 10 6 0 -1.233543 -0.677945 -0.299176 11 1 0 -1.880175 -1.259703 -0.970441 12 6 0 -1.238569 0.669410 -0.299302 13 1 0 -1.889640 1.246168 -0.970606 14 6 0 -0.213391 1.369214 0.468724 15 1 0 -0.162307 1.085662 1.541983 16 1 0 -0.212566 2.469755 0.345390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109243 0.000000 3 H 1.109581 1.829669 0.000000 4 C 1.493422 2.192565 2.192365 0.000000 5 H 2.192492 3.013986 2.394268 1.109512 0.000000 6 H 2.192756 2.395452 3.013704 1.109172 1.829790 7 C 1.792566 2.318806 2.307830 2.702544 3.446768 8 H 2.312846 3.152171 2.487452 2.930902 3.373131 9 H 2.374039 2.561088 2.629913 3.607515 4.329153 10 C 2.579205 2.828071 3.461755 2.943889 3.899800 11 H 3.356493 3.286312 4.238343 3.874534 4.895352 12 C 2.944036 3.350772 3.900495 2.580148 3.462173 13 H 3.874829 4.099669 4.896091 3.357912 4.239468 14 C 2.703692 3.455827 3.448645 1.794115 2.308795 15 H 2.931990 3.891096 3.375279 2.313591 2.487295 16 H 3.608302 4.288913 4.330734 2.375213 2.631144 6 7 8 9 10 6 H 0.000000 7 C 3.455165 0.000000 8 H 3.890289 1.111323 0.000000 9 H 4.288815 1.107490 1.830204 0.000000 10 C 3.351033 1.459749 2.172903 2.170101 0.000000 11 H 4.099933 2.212886 3.053260 2.457803 1.098714 12 C 2.829137 2.412800 2.765193 3.371373 1.347365 13 H 3.288073 3.429456 3.842136 4.292036 2.140910 14 C 2.319658 2.739198 2.679781 3.841847 2.412725 15 H 3.152331 2.680103 2.171117 3.751938 2.765452 16 H 2.561325 3.841722 3.751696 4.940438 3.371331 11 12 13 14 15 11 H 0.000000 12 C 2.140926 0.000000 13 H 2.505889 1.098723 0.000000 14 C 3.429369 1.459650 2.212830 0.000000 15 H 3.842407 2.173002 3.053284 1.111259 0.000000 16 H 4.291991 2.170150 2.457963 1.107430 1.830321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5351290 4.2310465 2.6072746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6279657376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000126 -0.000001 0.000204 Rot= 1.000000 0.000001 -0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470550334484E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=7.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.19D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.97D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.061155572 -0.015898543 0.027627748 2 1 0.000232583 0.001814149 0.000756358 3 1 0.000154914 0.001789774 -0.000885545 4 6 -0.061320731 0.015529328 0.027598589 5 1 0.000164050 -0.001782263 -0.000884939 6 1 0.000250270 -0.001817178 0.000751884 7 6 0.060157709 0.021364677 -0.025173468 8 1 -0.001363964 -0.000975111 -0.000609389 9 1 0.002243881 0.001251709 -0.001419076 10 6 0.002041745 0.002831819 -0.003944723 11 1 -0.002350342 -0.001207662 0.003645666 12 6 0.002073939 -0.002824600 -0.003945427 13 1 -0.002351402 0.001191020 0.003639962 14 6 0.060343372 -0.020994296 -0.025134389 15 1 -0.001380658 0.000966308 -0.000604786 16 1 0.002260206 -0.001239132 -0.001418464 ------------------------------------------------------------------- Cartesian Forces: Max 0.061320731 RMS 0.019936163 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 = 0.000005355 at pt 19 Maximum DWI gradient std dev = 0.001481969 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24483 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325901 -0.746528 -0.179815 2 1 0 1.397662 -1.187244 -1.196875 3 1 0 2.097639 -1.184769 0.488568 4 6 0 1.321279 0.755005 -0.179753 5 1 0 2.089395 1.198156 0.489448 6 1 0 1.390435 1.196558 -1.196552 7 6 0 -0.186949 -1.364178 0.462127 8 1 0 -0.158115 -1.088405 1.540085 9 1 0 -0.187664 -2.466601 0.342015 10 6 0 -1.232875 -0.677250 -0.300173 11 1 0 -1.887732 -1.263681 -0.958548 12 6 0 -1.237891 0.668718 -0.300300 13 1 0 -1.897202 1.250093 -0.958728 14 6 0 -0.197179 1.363524 0.461806 15 1 0 -0.166137 1.088603 1.539855 16 1 0 -0.205055 2.465744 0.340657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110762 0.000000 3 H 1.111022 1.825019 0.000000 4 C 1.501540 2.193787 2.193653 0.000000 5 H 2.193771 3.002052 2.382940 1.110953 0.000000 6 H 2.193970 2.383813 3.001747 1.110690 1.825142 7 C 1.755647 2.300997 2.291775 2.679123 3.427542 8 H 2.297224 3.149788 2.490663 2.923116 3.373944 9 H 2.349859 2.553076 2.624345 3.595538 4.317080 10 C 2.562541 2.825578 3.460060 2.930794 3.895911 11 H 3.346836 3.294913 4.240702 3.870318 4.896414 12 C 2.930950 3.345830 3.896600 2.563460 3.460468 13 H 3.870606 4.105295 4.897140 3.348213 4.241800 14 C 2.680256 3.435282 3.429389 1.757159 2.292713 15 H 2.924234 3.887755 3.376109 2.297987 2.490538 16 H 3.596304 4.275163 4.318625 2.350988 2.625532 6 7 8 9 10 6 H 0.000000 7 C 3.434637 0.000000 8 H 3.886933 1.113049 0.000000 9 H 4.275082 1.108947 1.826382 0.000000 10 C 3.346103 1.465241 2.170417 2.169481 0.000000 11 H 4.105582 2.218350 3.043923 2.455343 1.098270 12 C 2.826656 2.412144 2.764130 3.368348 1.345977 13 H 3.296663 3.431939 3.838889 4.292816 2.142353 14 C 2.301858 2.727722 2.678837 3.832010 2.412061 15 H 3.149999 2.679192 2.177023 3.751634 2.764393 16 H 2.553318 3.831891 3.751374 4.932376 3.368306 11 12 13 14 15 11 H 0.000000 12 C 2.142370 0.000000 13 H 2.513792 1.098278 0.000000 14 C 3.431849 1.465143 2.218302 0.000000 15 H 3.839160 2.170514 3.043942 1.112984 0.000000 16 H 4.292778 2.169534 2.455518 1.108885 1.826501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5612095 4.2843971 2.6273505 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8931475700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000151 -0.000001 0.000225 Rot= 1.000000 0.000001 -0.000178 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369278918220E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.060483568 -0.014394844 0.027569965 2 1 -0.000118975 0.001828529 0.000885040 3 1 -0.000221964 0.001773636 -0.000693099 4 6 -0.060682704 0.014052185 0.027561497 5 1 -0.000213493 -0.001768119 -0.000693130 6 1 -0.000103352 -0.001832973 0.000881826 7 6 0.058806325 0.021254021 -0.025758832 8 1 -0.000984274 -0.000892606 -0.000820121 9 1 0.002377125 0.001261828 -0.001514621 10 6 0.002865732 0.002214226 -0.003452089 11 1 -0.002286266 -0.001221597 0.003782062 12 6 0.002897772 -0.002202098 -0.003452636 13 1 -0.002288188 0.001205754 0.003777683 14 6 0.059040451 -0.020914645 -0.025742105 15 1 -0.000998931 0.000886177 -0.000817038 16 1 0.002394311 -0.001249473 -0.001514401 ------------------------------------------------------------------- Cartesian Forces: Max 0.060682704 RMS 0.019661812 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= -0.0004815439 Current lowest Hessian eigenvalue = 0.0020901946 Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006287 at pt 19 Maximum DWI gradient std dev = 0.001315646 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49428 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309361 -0.750286 -0.172244 2 1 0 1.396793 -1.181273 -1.193933 3 1 0 2.096489 -1.179047 0.486698 4 6 0 1.304678 0.758673 -0.172181 5 1 0 2.088270 1.192451 0.487577 6 1 0 1.389614 1.190572 -1.193619 7 6 0 -0.170963 -1.358369 0.454965 8 1 0 -0.160796 -1.091196 1.537261 9 1 0 -0.179674 -2.462483 0.336879 10 6 0 -1.231981 -0.676694 -0.301059 11 1 0 -1.895226 -1.267777 -0.945987 12 6 0 -1.236988 0.668165 -0.301186 13 1 0 -1.904704 1.254137 -0.946179 14 6 0 -0.181121 1.357804 0.454645 15 1 0 -0.168862 1.091376 1.537039 16 1 0 -0.197006 2.461664 0.335520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112314 0.000000 3 H 1.112480 1.820467 0.000000 4 C 1.508966 2.194505 2.194503 0.000000 5 H 2.194605 2.990014 2.371512 1.112412 0.000000 6 H 2.194670 2.371857 2.989687 1.112243 1.820589 7 C 1.718870 2.282124 2.274754 2.655691 3.407621 8 H 2.280349 3.145413 2.491333 2.914073 3.372711 9 H 2.325521 2.543645 2.617360 3.583055 4.304046 10 C 2.545668 2.821751 3.457113 2.917452 3.890978 11 H 3.337043 3.302477 4.241963 3.865832 4.896536 12 C 2.917623 3.339794 3.891661 2.546546 3.457508 13 H 3.866122 4.110047 4.897251 3.338366 4.243029 14 C 2.656797 3.413874 3.409420 1.720310 2.275645 15 H 2.915220 3.882579 3.374886 2.281106 2.491231 16 H 3.583795 4.260331 4.305549 2.326584 2.618494 6 7 8 9 10 6 H 0.000000 7 C 3.413258 0.000000 8 H 3.881745 1.114832 0.000000 9 H 4.260270 1.110444 1.822554 0.000000 10 C 3.340076 1.470378 2.167641 2.168722 0.000000 11 H 4.110350 2.223501 3.034131 2.452792 1.097819 12 C 2.822832 2.411434 2.762866 3.365412 1.344869 13 H 3.304208 3.434276 3.835268 4.293626 2.144026 14 C 2.282969 2.716192 2.677699 3.822101 2.411343 15 H 3.145660 2.678085 2.182587 3.751055 2.763131 16 H 2.543875 3.821989 3.750774 4.924177 3.365367 11 12 13 14 15 11 H 0.000000 12 C 2.144043 0.000000 13 H 2.521932 1.097827 0.000000 14 C 3.434181 1.470285 2.223464 0.000000 15 H 3.835538 2.167733 3.034140 1.114769 0.000000 16 H 4.293593 2.168777 2.452979 1.110383 1.822671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886468 4.3396461 2.6478297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1750181550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000173 -0.000001 0.000250 Rot= 1.000000 0.000001 -0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270602472687E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.75D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=6.60D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.058074104 -0.012569795 0.026735394 2 1 -0.000405068 0.001814742 0.000962890 3 1 -0.000536317 0.001725140 -0.000494637 4 6 -0.058312819 0.012269688 0.026752058 5 1 -0.000529335 -0.001720819 -0.000495202 6 1 -0.000392098 -0.001819647 0.000961249 7 6 0.055824336 0.020393587 -0.025548802 8 1 -0.000643096 -0.000820930 -0.000973004 9 1 0.002449166 0.001226680 -0.001588493 10 6 0.003523222 0.001713299 -0.002959229 11 1 -0.002191421 -0.001213358 0.003865727 12 6 0.003557907 -0.001697607 -0.002959588 13 1 -0.002193588 0.001198712 0.003862678 14 6 0.056111346 -0.020100802 -0.025560440 15 1 -0.000655228 0.000816399 -0.000971856 16 1 0.002467097 -0.001215288 -0.001588744 ------------------------------------------------------------------- Cartesian Forces: Max 0.058312819 RMS 0.018837901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007477 at pt 19 Maximum DWI gradient std dev = 0.001271709 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74372 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292838 -0.753677 -0.164598 2 1 0 1.395004 -1.175053 -1.190633 3 1 0 2.094293 -1.173215 0.485409 4 6 0 1.288079 0.761983 -0.164527 5 1 0 2.086094 1.186634 0.486286 6 1 0 1.387864 1.184336 -1.190322 7 6 0 -0.155176 -1.352592 0.447572 8 1 0 -0.162528 -1.093933 1.533833 9 1 0 -0.171082 -2.458335 0.331221 10 6 0 -1.230868 -0.676240 -0.301849 11 1 0 -1.902795 -1.272048 -0.932506 12 6 0 -1.235865 0.667716 -0.301977 13 1 0 -1.912279 1.258359 -0.932707 14 6 0 -0.165242 1.352104 0.447245 15 1 0 -0.170631 1.094099 1.533612 16 1 0 -0.188350 2.457553 0.329860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113887 0.000000 3 H 1.113935 1.816074 0.000000 4 C 1.515667 2.194638 2.194855 0.000000 5 H 2.194928 2.977789 2.359863 1.113873 0.000000 6 H 2.194774 2.359400 2.977442 1.113820 1.816189 7 C 1.682319 2.262364 2.256927 2.632314 3.387102 8 H 2.262418 3.139300 2.489724 2.903982 3.369665 9 H 2.301034 2.532879 2.609067 3.570064 4.290068 10 C 2.528622 2.816728 3.453036 2.903866 3.885061 11 H 3.327230 3.309307 4.242283 3.861185 4.895848 12 C 2.904061 3.332713 3.885738 2.529441 3.453410 13 H 3.861483 4.114139 4.896553 3.328481 4.243309 14 C 2.633374 3.391686 3.388834 1.683641 2.257746 15 H 2.905156 3.875793 3.371843 2.263142 2.489631 16 H 3.570770 4.244377 4.291518 2.302003 2.610134 6 7 8 9 10 6 H 0.000000 7 C 3.391117 0.000000 8 H 3.874951 1.116657 0.000000 9 H 4.244344 1.111961 1.818775 0.000000 10 C 3.333000 1.475195 2.164613 2.167899 0.000000 11 H 4.114453 2.228290 3.023753 2.450125 1.097361 12 C 2.817801 2.410676 2.761459 3.362573 1.343966 13 H 3.311010 3.436517 3.831283 4.294542 2.145921 14 C 2.263163 2.704716 2.676524 3.812209 2.410577 15 H 3.139564 2.676942 2.188047 3.750404 2.761724 16 H 2.533078 3.812107 3.750102 4.915918 3.362523 11 12 13 14 15 11 H 0.000000 12 C 2.145938 0.000000 13 H 2.530425 1.097368 0.000000 14 C 3.436420 1.475111 2.228272 0.000000 15 H 3.831551 2.164696 3.023747 1.116597 0.000000 16 H 4.294510 2.167953 2.450321 1.111903 1.818883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173650 4.3966790 2.6686302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4726144946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000193 -0.000001 0.000282 Rot= 1.000000 0.000001 -0.000209 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177497059427E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.19D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.13D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.55D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.053586591 -0.010334578 0.024983227 2 1 -0.000612074 0.001766398 0.000982623 3 1 -0.000770899 0.001639205 -0.000293702 4 6 -0.053861505 0.010092104 0.025026006 5 1 -0.000766153 -0.001635101 -0.000294649 6 1 -0.000602251 -0.001770671 0.000982748 7 6 0.050905978 0.018637068 -0.024397815 8 1 -0.000353869 -0.000765822 -0.001058694 9 1 0.002449398 0.001137195 -0.001638319 10 6 0.003975280 0.001298836 -0.002460989 11 1 -0.002068387 -0.001177185 0.003886002 12 6 0.004015312 -0.001281312 -0.002461341 13 1 -0.002070112 0.001164153 0.003884292 14 6 0.051241075 -0.018405423 -0.024440488 15 1 -0.000363061 0.000762594 -0.001059781 16 1 0.002467859 -0.001127460 -0.001639121 ------------------------------------------------------------------- Cartesian Forces: Max 0.053861505 RMS 0.017353946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008787 at pt 19 Maximum DWI gradient std dev = 0.001370792 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99317 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276376 -0.756633 -0.156865 2 1 0 1.392396 -1.168437 -1.187021 3 1 0 2.091129 -1.167176 0.484755 4 6 0 1.271523 0.764871 -0.156775 5 1 0 2.082942 1.180613 0.485629 6 1 0 1.385288 1.177707 -1.186707 7 6 0 -0.139638 -1.346927 0.439928 8 1 0 -0.163446 -1.096797 1.529841 9 1 0 -0.161730 -2.454210 0.324814 10 6 0 -1.229528 -0.675862 -0.302559 11 1 0 -1.910669 -1.276585 -0.917667 12 6 0 -1.234510 0.667344 -0.302686 13 1 0 -1.920159 1.262849 -0.917872 14 6 0 -0.149589 1.346504 0.439581 15 1 0 -0.171578 1.096951 1.529612 16 1 0 -0.178926 2.453461 0.323449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115467 0.000000 3 H 1.115367 1.811923 0.000000 4 C 1.521512 2.194015 2.194566 0.000000 5 H 2.194600 2.965240 2.347803 1.115314 0.000000 6 H 2.194108 2.346156 2.964873 1.115408 1.812026 7 C 1.646118 2.241864 2.238446 2.609047 3.366068 8 H 2.243607 3.131632 2.486014 2.893029 3.365001 9 H 2.276385 2.520747 2.599502 3.556491 4.275085 10 C 2.511434 2.810585 3.447900 2.890021 3.878169 11 H 3.317594 3.315794 4.241833 3.856533 4.894487 12 C 2.890246 3.324572 3.878840 2.512170 3.448242 13 H 3.856848 4.117841 4.895183 3.318747 4.242806 14 C 2.610040 3.368751 3.367705 1.647269 2.239159 15 H 2.894227 3.867570 3.367171 2.244264 2.485913 16 H 3.557150 4.227142 4.276469 2.277225 2.600480 6 7 8 9 10 6 H 0.000000 7 C 3.368252 0.000000 8 H 3.866727 1.118500 0.000000 9 H 4.227149 1.113470 1.815121 0.000000 10 C 3.324860 1.479687 2.161343 2.167097 0.000000 11 H 4.118163 2.232614 3.012542 2.447314 1.096896 12 C 2.811637 2.409877 2.759986 3.359868 1.343215 13 H 3.317454 3.438722 3.826913 4.295680 2.148064 14 C 2.242577 2.693449 2.675551 3.802465 2.409772 15 H 3.131891 2.676000 2.193763 3.749985 2.760249 16 H 2.520890 3.802376 3.749660 4.907702 3.359808 11 12 13 14 15 11 H 0.000000 12 C 2.148082 0.000000 13 H 2.539452 1.096902 0.000000 14 C 3.438623 1.479619 2.232621 0.000000 15 H 3.827178 2.161412 3.012513 1.118448 0.000000 16 H 4.295643 2.167145 2.447514 1.113420 1.815214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6473389 4.4554329 2.6896620 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7854580058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000215 0.000000 0.000324 Rot= 1.000000 0.000001 -0.000232 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.934978891618E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.97D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.046673876 -0.007625334 0.022171852 2 1 -0.000724006 0.001671540 0.000936404 3 1 -0.000906888 0.001505754 -0.000093643 4 6 -0.046967302 0.007452149 0.022235964 5 1 -0.000904874 -0.001500799 -0.000094768 6 1 -0.000717630 -0.001674011 0.000938244 7 6 0.043756903 0.015834024 -0.022161235 8 1 -0.000130124 -0.000733897 -0.001066647 9 1 0.002361180 0.000982808 -0.001659562 10 6 0.004164249 0.000944753 -0.001944994 11 1 -0.001916408 -0.001101978 0.003823629 12 6 0.004211811 -0.000927667 -0.001945776 13 1 -0.001916919 0.001090987 0.003823212 14 6 0.044120298 -0.015674341 -0.022231730 15 1 -0.000136114 0.000731261 -0.001070003 16 1 0.002379699 -0.000975250 -0.001660947 ------------------------------------------------------------------- Cartesian Forces: Max 0.046967302 RMS 0.015101841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010066 at pt 19 Maximum DWI gradient std dev = 0.001680713 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24261 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260057 -0.759006 -0.149012 2 1 0 1.389058 -1.161187 -1.183124 3 1 0 2.087023 -1.160781 0.484888 4 6 0 1.255092 0.767191 -0.148895 5 1 0 2.078839 1.174246 0.485757 6 1 0 1.381970 1.170453 -1.182798 7 6 0 -0.124453 -1.341519 0.431964 8 1 0 -0.163687 -1.100117 1.525277 9 1 0 -0.151318 -2.450209 0.317206 10 6 0 -1.227928 -0.675541 -0.303188 11 1 0 -1.919274 -1.281525 -0.900672 12 6 0 -1.232890 0.667029 -0.303316 13 1 0 -1.928763 1.267742 -0.900876 14 6 0 -0.134263 1.341142 0.431586 15 1 0 -0.171839 1.100259 1.525030 16 1 0 -0.168431 2.449489 0.315833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117040 0.000000 3 H 1.116747 1.808153 0.000000 4 C 1.526205 2.192309 2.193369 0.000000 5 H 2.193353 2.952153 2.335041 1.116708 0.000000 6 H 2.192348 2.331651 2.951767 1.116993 1.808236 7 C 1.610504 2.220753 2.219481 2.585962 3.344617 8 H 2.224106 3.122528 2.480280 2.881428 3.358906 9 H 2.251557 2.507055 2.588612 3.542161 4.258953 10 C 2.494155 2.803347 3.441718 2.875877 3.870252 11 H 3.308500 3.322548 4.240846 3.852144 4.892638 12 C 2.876138 3.315275 3.870914 2.494781 3.442013 13 H 3.852477 4.121565 4.893322 3.309526 4.241741 14 C 2.586860 3.345063 3.346128 1.611423 2.220047 15 H 2.882639 3.858061 3.361050 2.224655 2.480144 16 H 3.542753 4.208280 4.260246 2.252224 2.589467 6 7 8 9 10 6 H 0.000000 7 C 3.344664 0.000000 8 H 3.857229 1.120333 0.000000 9 H 4.208346 1.114937 1.811722 0.000000 10 C 3.315566 1.483790 2.157814 2.166431 0.000000 11 H 4.121894 2.236270 3.000038 2.444324 1.096432 12 C 2.804357 2.409053 2.758578 3.357382 1.342579 13 H 3.324139 3.440965 3.822103 4.297231 2.150523 14 C 2.221336 2.682680 2.675215 3.793115 2.408944 15 H 3.122753 2.675691 2.200391 3.750344 2.758835 16 H 2.507105 3.793041 3.749997 4.899728 3.357310 11 12 13 14 15 11 H 0.000000 12 C 2.150540 0.000000 13 H 2.549285 1.096437 0.000000 14 C 3.440867 1.483743 2.236309 0.000000 15 H 3.822363 2.157862 2.999975 1.120293 0.000000 16 H 4.297186 2.166468 2.444520 1.114898 1.811792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785689 4.5158583 2.7107711 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1131399302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000243 0.000000 0.000387 Rot= 1.000000 0.000001 -0.000265 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.226216471242E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.84D-06 Max=2.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=6.24D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.037047414 -0.004463584 0.018185840 2 1 -0.000717759 0.001509860 0.000817138 3 1 -0.000921572 0.001307864 0.000099314 4 6 -0.037322385 0.004364621 0.018258397 5 1 -0.000922264 -0.001301068 0.000098257 6 1 -0.000714761 -0.001509401 0.000820200 7 6 0.034176353 0.011858633 -0.018719708 8 1 0.000011581 -0.000734607 -0.000985391 9 1 0.002156735 0.000752967 -0.001643542 10 6 0.003995481 0.000627229 -0.001387669 11 1 -0.001728782 -0.000967052 0.003644115 12 6 0.004051503 -0.000613641 -0.001389694 13 1 -0.001727249 0.000958501 0.003644798 14 6 0.034527532 -0.011774310 -0.018806111 15 1 0.000008696 0.000731760 -0.000990561 16 1 0.002174306 -0.000747774 -0.001645384 ------------------------------------------------------------------- Cartesian Forces: Max 0.037322385 RMS 0.012002131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011088 at pt 19 Maximum DWI gradient std dev = 0.002403316 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49202 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244107 -0.760468 -0.140967 2 1 0 1.385146 -1.152884 -1.178932 3 1 0 2.081947 -1.153801 0.486187 4 6 0 1.239015 0.768622 -0.140814 5 1 0 2.073752 1.167316 0.487051 6 1 0 1.378067 1.162164 -1.178588 7 6 0 -0.109870 -1.336707 0.423502 8 1 0 -0.163457 -1.104666 1.520049 9 1 0 -0.139271 -2.446575 0.307376 10 6 0 -1.226017 -0.675266 -0.303705 11 1 0 -1.929516 -1.287067 -0.879898 12 6 0 -1.230948 0.666759 -0.303835 13 1 0 -1.938990 1.273236 -0.880096 14 6 0 -0.119513 1.336355 0.423079 15 1 0 -0.171619 1.104788 1.519771 16 1 0 -0.156284 2.445879 0.305992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118594 0.000000 3 H 1.118037 1.805035 0.000000 4 C 1.529099 2.188887 2.190748 0.000000 5 H 2.190678 2.938197 2.321132 1.118015 0.000000 6 H 2.188863 2.315059 2.937791 1.118564 1.805092 7 C 1.576049 2.199240 2.200328 2.563270 3.323007 8 H 2.204242 3.112073 2.472473 2.869600 3.351730 9 H 2.226590 2.491305 2.576246 3.526761 4.241458 10 C 2.476945 2.795051 3.434465 2.861420 3.861201 11 H 3.300789 3.330828 4.239786 3.848596 4.890675 12 C 2.861713 3.304670 3.861845 2.477431 3.434690 13 H 3.848945 4.126166 4.891336 3.301649 4.240567 14 C 2.564035 3.320655 3.324348 1.576672 2.200699 15 H 2.870803 3.847544 3.353815 2.204640 2.472268 16 H 3.527255 4.187135 4.242622 2.227035 2.576929 6 7 8 9 10 6 H 0.000000 7 C 3.320393 0.000000 8 H 3.846747 1.122110 0.000000 9 H 4.187291 1.116314 1.808834 0.000000 10 C 3.304969 1.487319 2.153950 2.166097 0.000000 11 H 4.126506 2.238845 2.985294 2.441118 1.095997 12 C 2.795993 2.408259 2.757542 3.355322 1.342034 13 H 3.332312 3.443378 3.816757 4.299544 2.153420 14 C 2.199642 2.673080 2.676539 3.784751 2.408150 15 H 3.112228 2.677035 2.209469 3.752749 2.757791 16 H 2.491212 3.784696 3.752380 4.892484 3.355235 11 12 13 14 15 11 H 0.000000 12 C 2.153435 0.000000 13 H 2.560320 1.096000 0.000000 14 C 3.443284 1.487296 2.238916 0.000000 15 H 3.817012 2.153970 2.985186 1.122084 0.000000 16 H 4.299485 2.166116 2.441298 1.116290 1.808873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7109237 4.5776987 2.7315117 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4533149792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000288 0.000000 0.000488 Rot= 1.000000 0.000001 -0.000317 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.309375804147E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.74D-06 Max=2.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.16D-08 Max=3.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.024641838 -0.001104606 0.013003270 2 1 -0.000555970 0.001245697 0.000623479 3 1 -0.000786959 0.001017606 0.000270242 4 6 -0.024841204 0.001074375 0.013062149 5 1 -0.000789352 -0.001008553 0.000269430 6 1 -0.000555574 -0.001241582 0.000626597 7 6 0.022258368 0.006689268 -0.014043715 8 1 0.000049368 -0.000782579 -0.000805949 9 1 0.001786382 0.000442819 -0.001572682 10 6 0.003295969 0.000321011 -0.000741259 11 1 -0.001482611 -0.000730940 0.003281245 12 6 0.003358471 -0.000315188 -0.000745912 13 1 -0.001478231 0.000725106 0.003282500 14 6 0.022533392 -0.006671431 -0.014123193 15 1 0.000048770 0.000778694 -0.000811719 16 1 0.001801016 -0.000439696 -0.001574482 ------------------------------------------------------------------- Cartesian Forces: Max 0.024841204 RMS 0.008072840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011341 at pt 19 Maximum DWI gradient std dev = 0.004244097 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74129 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229452 -0.760280 -0.132586 2 1 0 1.381492 -1.142788 -1.174327 3 1 0 2.075879 -1.145983 0.489774 4 6 0 1.224240 0.768434 -0.132398 5 1 0 2.067661 1.159596 0.490630 6 1 0 1.374410 1.152128 -1.173961 7 6 0 -0.096716 -1.333607 0.414021 8 1 0 -0.163370 -1.112986 1.513856 9 1 0 -0.124546 -2.444142 0.292358 10 6 0 -1.223800 -0.675042 -0.303886 11 1 0 -1.943859 -1.293320 -0.851468 12 6 0 -1.228677 0.666535 -0.304021 13 1 0 -1.953280 1.279435 -0.851657 14 6 0 -0.106182 1.333249 0.413543 15 1 0 -0.171534 1.113059 1.513532 16 1 0 -0.141445 2.443466 0.290961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120112 0.000000 3 H 1.119169 1.803168 0.000000 4 C 1.528722 2.182456 2.185721 0.000000 5 H 2.185616 2.922991 2.305593 1.119165 0.000000 6 H 2.182378 2.294926 2.922564 1.120100 1.803196 7 C 1.544735 2.178155 2.181997 2.542061 3.302492 8 H 2.185206 3.100615 2.462533 2.859258 3.345014 9 H 2.202108 2.472415 2.562433 3.510026 4.222796 10 C 2.460701 2.786395 3.426304 2.847091 3.851086 11 H 3.297093 3.344377 4.240157 3.847693 4.889817 12 C 2.847383 3.293033 3.851678 2.461025 3.426430 13 H 3.848023 4.134245 4.890420 3.297740 4.240762 14 C 2.542644 3.296250 3.303603 1.545021 2.182130 15 H 2.860396 3.837358 3.346971 2.185415 2.462212 16 H 3.510375 4.162646 4.223765 2.202285 2.562877 6 7 8 9 10 6 H 0.000000 7 C 3.296176 0.000000 8 H 3.836648 1.123723 0.000000 9 H 4.162945 1.117526 1.807081 0.000000 10 C 3.293368 1.489770 2.149533 2.166467 0.000000 11 H 4.134625 2.239425 2.966044 2.437750 1.095719 12 C 2.787232 2.407797 2.757943 3.354263 1.341585 13 H 3.345685 3.446267 3.810920 4.303262 2.156890 14 C 2.178331 2.666873 2.682914 3.779379 2.407697 15 H 3.100659 2.683411 2.226060 3.761270 2.758183 16 H 2.472118 3.779342 3.760891 4.887637 3.354165 11 12 13 14 15 11 H 0.000000 12 C 2.156899 0.000000 13 H 2.572773 1.095719 0.000000 14 C 3.446183 1.489766 2.239508 0.000000 15 H 3.811171 2.149520 2.965876 1.123713 0.000000 16 H 4.303186 2.166463 2.437887 1.117520 1.807088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428998 4.6387870 2.7498183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7879765541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000383 0.000001 0.000668 Rot= 1.000000 0.000001 -0.000407 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639137389629E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 37 RMS=6.05D-08 Max=3.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.010353282 0.001481398 0.006990169 2 1 -0.000181568 0.000815509 0.000380269 3 1 -0.000478833 0.000594184 0.000382846 4 6 -0.010418398 -0.001462436 0.007009359 5 1 -0.000480330 -0.000584492 0.000382005 6 1 -0.000181777 -0.000808488 0.000381525 7 6 0.009192257 0.000772769 -0.008484034 8 1 -0.000034601 -0.000893414 -0.000542646 9 1 0.001160581 0.000084026 -0.001407447 10 6 0.001722284 -0.000003741 0.000101233 11 1 -0.001093821 -0.000302558 0.002597143 12 6 0.001781952 -0.000004043 0.000092024 13 1 -0.001086193 0.000299428 0.002597639 14 6 0.009318172 -0.000793911 -0.008525365 15 1 -0.000035138 0.000888008 -0.000546856 16 1 0.001168696 -0.000082241 -0.001407864 ------------------------------------------------------------------- Cartesian Forces: Max 0.010418398 RMS 0.003734634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009383 at pt 33 Maximum DWI gradient std dev = 0.010551354 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24808 NET REACTION COORDINATE UP TO THIS POINT = 3.98937 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221367 -0.757801 -0.124291 2 1 0 1.384206 -1.131954 -1.168740 3 1 0 2.070104 -1.139005 0.499008 4 6 0 1.216129 0.766017 -0.124101 5 1 0 2.061889 1.152782 0.499829 6 1 0 1.377134 1.141444 -1.168376 7 6 0 -0.088734 -1.336592 0.402431 8 1 0 -0.165707 -1.134395 1.506173 9 1 0 -0.108868 -2.446213 0.263631 10 6 0 -1.222682 -0.674907 -0.302148 11 1 0 -1.967369 -1.297580 -0.810966 12 6 0 -1.227465 0.666372 -0.302307 13 1 0 -1.976633 1.283596 -0.811180 14 6 0 -0.098092 1.336192 0.401919 15 1 0 -0.173917 1.134336 1.505800 16 1 0 -0.125703 2.445550 0.262266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121330 0.000000 3 H 1.119899 1.803300 0.000000 4 C 1.523827 2.172974 2.178680 0.000000 5 H 2.178607 2.909191 2.291801 1.119904 0.000000 6 H 2.172903 2.273409 2.908750 1.121329 1.803310 7 C 1.526040 2.163333 2.170011 2.529993 3.291147 8 H 2.173524 3.091504 2.452193 2.859865 3.347550 9 H 2.184203 2.451170 2.551884 3.496337 4.209601 10 C 2.451913 2.784912 3.420479 2.838267 3.843439 11 H 3.306194 3.374683 4.247630 3.855499 4.894627 12 C 2.838439 3.287173 3.843885 2.452109 3.420507 13 H 3.855687 4.154271 4.895066 3.306614 4.248002 14 C 2.530351 3.279622 3.291975 1.526097 2.169965 15 H 2.860803 3.836272 3.349230 2.173583 2.451764 16 H 3.496495 4.138373 4.210302 2.184175 2.552106 6 7 8 9 10 6 H 0.000000 7 C 3.279766 0.000000 8 H 3.835754 1.124746 0.000000 9 H 4.138856 1.118450 1.807763 0.000000 10 C 3.287632 1.489999 2.144376 2.167536 0.000000 11 H 4.154789 2.236766 2.939685 2.434778 1.095981 12 C 2.785624 2.409405 2.764180 3.355552 1.341288 13 H 3.375729 3.449986 3.807396 4.307580 2.159466 14 C 2.163341 2.672800 2.706981 3.784947 2.409343 15 H 3.091444 2.707428 2.268746 3.790455 2.764408 16 H 2.450703 3.784919 3.790107 4.891792 3.355470 11 12 13 14 15 11 H 0.000000 12 C 2.159467 0.000000 13 H 2.581192 1.095979 0.000000 14 C 3.449932 1.489992 2.236804 0.000000 15 H 3.807636 2.144343 2.939467 1.124744 0.000000 16 H 4.307503 2.167509 2.434824 1.118455 1.807757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7611845 4.6801059 2.7535131 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9770301278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000545 0.000002 0.000813 Rot= 1.000000 0.000001 -0.000451 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789180467100E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.56D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.99D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.93D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.06D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.000416566 0.000981027 0.002605818 2 1 0.000304994 0.000268846 0.000223679 3 1 -0.000140261 0.000139613 0.000390876 4 6 -0.000394150 -0.000948191 0.002593447 5 1 -0.000138578 -0.000134762 0.000389026 6 1 0.000306086 -0.000262957 0.000222454 7 6 0.001014668 -0.002925761 -0.004429296 8 1 -0.000111933 -0.000978729 -0.000363867 9 1 0.000360595 -0.000064190 -0.001104025 10 6 -0.000633007 -0.000274906 0.001181464 11 1 -0.000412148 0.000293477 0.001509858 12 6 -0.000596946 0.000253196 0.001168578 13 1 -0.000404265 -0.000293756 0.001507192 14 6 0.001016487 0.002908634 -0.004429093 15 1 -0.000115549 0.000973123 -0.000364672 16 1 0.000360572 0.000065338 -0.001101438 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429296 RMS 0.001357428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002251 at pt 32 Maximum DWI gradient std dev = 0.033299837 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23864 NET REACTION COORDINATE UP TO THIS POINT = 4.22801 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222692 -0.756579 -0.117942 2 1 0 1.399047 -1.126977 -1.162033 3 1 0 2.066534 -1.136555 0.513341 4 6 0 1.217499 0.764886 -0.117784 5 1 0 2.058379 1.150428 0.514087 6 1 0 1.392001 1.136643 -1.161702 7 6 0 -0.087006 -1.345370 0.390223 8 1 0 -0.168733 -1.167422 1.498052 9 1 0 -0.102117 -2.452204 0.226239 10 6 0 -1.225226 -0.674783 -0.296860 11 1 0 -1.989129 -1.295094 -0.779257 12 6 0 -1.229927 0.666194 -0.297057 13 1 0 -1.998204 1.280986 -0.779569 14 6 0 -0.096378 1.344935 0.389719 15 1 0 -0.177094 1.167196 1.497654 16 1 0 -0.119015 2.451533 0.224984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121794 0.000000 3 H 1.120254 1.803471 0.000000 4 C 1.521475 2.168539 2.175927 0.000000 5 H 2.175893 2.903561 2.286997 1.120259 0.000000 6 H 2.168500 2.263631 2.903135 1.121793 1.803474 7 C 1.523225 2.159988 2.167140 2.532387 3.293482 8 H 2.171703 3.087980 2.442750 2.875132 3.361643 9 H 2.179156 2.436599 2.552725 3.494196 4.210647 10 C 2.455810 2.799966 3.421307 2.841060 3.843317 11 H 3.323120 3.413871 4.259618 3.868272 4.902615 12 C 2.841075 3.297750 3.843606 2.455968 3.421315 13 H 3.868281 4.181613 4.902879 3.323412 4.259866 14 C 2.532593 3.279417 3.294125 1.523249 2.167089 15 H 2.875841 3.849855 3.363036 2.171724 2.442340 16 H 3.494247 4.127235 4.211193 2.179114 2.552939 6 7 8 9 10 6 H 0.000000 7 C 3.279682 0.000000 8 H 3.849532 1.125003 0.000000 9 H 4.127782 1.119018 1.809036 0.000000 10 C 3.298346 1.489065 2.140229 2.166617 0.000000 11 H 4.182301 2.233446 2.918266 2.431201 1.095920 12 C 2.800614 2.413506 2.776815 3.357112 1.340985 13 H 3.414726 3.452367 3.811722 4.306217 2.157669 14 C 2.159991 2.690321 2.746921 3.800660 2.413493 15 H 3.087906 2.747272 2.334633 3.836948 2.777003 16 H 2.436186 3.800631 3.836666 4.903766 3.357064 11 12 13 14 15 11 H 0.000000 12 C 2.157673 0.000000 13 H 2.576096 1.095918 0.000000 14 C 3.452356 1.489055 2.233443 0.000000 15 H 3.811911 2.140198 2.918070 1.125001 0.000000 16 H 4.306163 2.166585 2.431185 1.119022 1.809028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7546322 4.6840035 2.7367191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9134296520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000277 -0.000001 0.000302 Rot= 1.000000 -0.000001 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874141205804E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.50D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.92D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.98D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 0.000673117 0.000082018 0.001652283 2 1 0.000405478 0.000086056 0.000221471 3 1 -0.000111906 0.000047444 0.000345850 4 6 0.000682817 -0.000059914 0.001643725 5 1 -0.000110264 -0.000046096 0.000344182 6 1 0.000405872 -0.000082160 0.000220400 7 6 0.000287997 -0.002626765 -0.003403538 8 1 -0.000031862 -0.000866982 -0.000360656 9 1 0.000098014 0.000062291 -0.000860584 10 6 -0.001099298 -0.000134942 0.001671114 11 1 -0.000231106 0.000238646 0.000743542 12 6 -0.001081986 0.000118569 0.001660903 13 1 -0.000227635 -0.000238644 0.000740142 14 6 0.000279782 0.002618315 -0.003401136 15 1 -0.000036725 0.000862995 -0.000359753 16 1 0.000097702 -0.000060828 -0.000857943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403538 RMS 0.001086682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000950 at pt 46 Maximum DWI gradient std dev = 0.031951735 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24682 NET REACTION COORDINATE UP TO THIS POINT = 4.47483 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225408 -0.756230 -0.112106 2 1 0 1.417884 -1.124427 -1.154376 3 1 0 2.062443 -1.134751 0.529667 4 6 0 1.220239 0.764605 -0.111974 5 1 0 2.054335 1.148666 0.530340 6 1 0 1.410836 1.134251 -1.154076 7 6 0 -0.085950 -1.354476 0.377651 8 1 0 -0.169923 -1.202978 1.489371 9 1 0 -0.098591 -2.457556 0.187223 10 6 0 -1.229001 -0.674590 -0.290091 11 1 0 -2.006353 -1.291381 -0.755593 12 6 0 -1.233653 0.665958 -0.290323 13 1 0 -2.015295 1.277168 -0.756003 14 6 0 -0.095358 1.354019 0.377158 15 1 0 -0.178491 1.202619 1.488953 16 1 0 -0.115549 2.456877 0.186077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122027 0.000000 3 H 1.120615 1.803209 0.000000 4 C 1.520843 2.166589 2.174525 0.000000 5 H 2.174508 2.900050 2.283431 1.120618 0.000000 6 H 2.166564 2.258689 2.899646 1.122026 1.803207 7 C 1.522307 2.159062 2.164943 2.536999 3.296945 8 H 2.170544 3.084915 2.430873 2.892791 3.375988 9 H 2.176483 2.424214 2.556785 3.494446 4.213983 10 C 2.462208 2.820522 3.423062 2.846363 3.844172 11 H 3.338374 3.451420 4.269839 3.879719 4.908832 12 C 2.846289 3.314018 3.844370 2.462341 3.423062 13 H 3.879621 4.208691 4.908996 3.338589 4.270021 14 C 2.537115 3.283016 3.297475 1.522319 2.164905 15 H 2.893338 3.866619 3.377175 2.170546 2.430506 16 H 3.494443 4.119948 4.214439 2.176454 2.557016 6 7 8 9 10 6 H 0.000000 7 C 3.283339 0.000000 8 H 3.866426 1.125132 0.000000 9 H 4.120500 1.119468 1.809598 0.000000 10 C 3.314681 1.488184 2.137130 2.164399 0.000000 11 H 4.209472 2.230733 2.901750 2.426607 1.096083 12 C 2.821115 2.417760 2.791371 3.357493 1.340556 13 H 3.452138 3.454431 3.820762 4.302509 2.155154 14 C 2.159073 2.708511 2.789411 3.816306 2.417772 15 H 3.084840 2.789675 2.405612 3.885584 2.791501 16 H 2.423882 3.816279 3.885366 4.914462 3.357469 11 12 13 14 15 11 H 0.000000 12 C 2.155161 0.000000 13 H 2.568564 1.096083 0.000000 14 C 3.454441 1.488178 2.230721 0.000000 15 H 3.820877 2.137099 2.901592 1.125132 0.000000 16 H 4.302478 2.164371 2.426574 1.119471 1.809589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438662 4.6809843 2.7170483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8074386502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= -0.000005 -0.000001 -0.000015 Rot= 1.000000 -0.000001 0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941120886796E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.45D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.87D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 0.000580956 -0.000003646 0.001235552 2 1 0.000337614 0.000058371 0.000215436 3 1 -0.000120146 0.000046033 0.000270800 4 6 0.000583787 0.000015023 0.001230302 5 1 -0.000119073 -0.000045670 0.000269778 6 1 0.000337508 -0.000055708 0.000214612 7 6 0.000186379 -0.002033547 -0.002665490 8 1 -0.000000168 -0.000714212 -0.000354554 9 1 0.000057798 0.000129832 -0.000676385 10 6 -0.000855534 -0.000071335 0.001510231 11 1 -0.000186311 0.000134265 0.000470141 12 6 -0.000848024 0.000062638 0.001503835 13 1 -0.000184734 -0.000134589 0.000468095 14 6 0.000176320 0.002029060 -0.002664121 15 1 -0.000004768 0.000711793 -0.000353458 16 1 0.000058397 -0.000128311 -0.000674775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665490 RMS 0.000860148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031316775 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72420 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228076 -0.755953 -0.106363 2 1 0 1.437147 -1.122283 -1.146284 3 1 0 2.057835 -1.132843 0.546324 4 6 0 1.222914 0.764373 -0.106252 5 1 0 2.049756 1.146776 0.546935 6 1 0 1.430078 1.132243 -1.146009 7 6 0 -0.084959 -1.363458 0.364999 8 1 0 -0.170558 -1.239803 1.480131 9 1 0 -0.095467 -2.461984 0.147415 10 6 0 -1.232781 -0.674378 -0.282952 11 1 0 -2.021868 -1.287798 -0.733758 12 6 0 -1.237406 0.665717 -0.283208 13 1 0 -2.030724 1.273493 -0.734236 14 6 0 -0.094416 1.362989 0.364513 15 1 0 -0.179361 1.239348 1.479698 16 1 0 -0.112465 2.461304 0.146351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122205 0.000000 3 H 1.120958 1.802855 0.000000 4 C 1.520334 2.164955 2.173102 0.000000 5 H 2.173093 2.896706 2.279633 1.120961 0.000000 6 H 2.164938 2.254537 2.896322 1.122203 1.802851 7 C 1.521612 2.158459 2.162782 2.541706 3.300209 8 H 2.169619 3.081652 2.418505 2.911201 3.390635 9 H 2.174100 2.411921 2.561729 3.494546 4.217197 10 C 2.468533 2.841562 3.424331 2.851608 3.844524 11 H 3.352405 3.487457 4.278621 3.890216 4.913802 12 C 2.851495 3.330927 3.844679 2.468648 3.424324 13 H 3.890071 4.235050 4.913919 3.352570 4.278758 14 C 2.541776 3.287061 3.300669 1.521618 2.162753 15 H 2.911648 3.884093 3.391684 2.169612 2.418177 16 H 3.494518 4.112699 4.217591 2.174080 2.561963 6 7 8 9 10 6 H 0.000000 7 C 3.287401 0.000000 8 H 3.883973 1.125228 0.000000 9 H 4.113236 1.119917 1.809834 0.000000 10 C 3.331602 1.487336 2.134593 2.161999 0.000000 11 H 4.235857 2.228140 2.886340 2.422024 1.096435 12 C 2.842103 2.421954 2.806873 3.357377 1.340103 13 H 3.488074 3.456563 3.831487 4.298409 2.152805 14 C 2.158473 2.726464 2.832830 3.831130 2.421972 15 H 3.081575 2.833031 2.479166 3.934702 2.806951 16 H 2.411646 3.831106 3.934531 4.923318 3.357367 11 12 13 14 15 11 H 0.000000 12 C 2.152812 0.000000 13 H 2.561307 1.096435 0.000000 14 C 3.456580 1.487332 2.228126 0.000000 15 H 3.831539 2.134561 2.886211 1.125229 0.000000 16 H 4.298393 2.161978 2.421992 1.119918 1.809825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322991 4.6779066 2.6978394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7001364742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000066 -0.000001 -0.000117 Rot= 1.000000 -0.000001 0.000154 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993609928196E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.41D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.82D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.65D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 0.000405585 -0.000029895 0.000942299 2 1 0.000249790 0.000048471 0.000190781 3 1 -0.000110075 0.000039589 0.000195275 4 6 0.000405490 0.000035250 0.000939061 5 1 -0.000109375 -0.000039645 0.000194648 6 1 0.000249588 -0.000046705 0.000190106 7 6 0.000129639 -0.001566425 -0.002020796 8 1 0.000007667 -0.000571899 -0.000347050 9 1 0.000040794 0.000176930 -0.000510270 10 6 -0.000599475 -0.000071418 0.001201125 11 1 -0.000119678 0.000099917 0.000351662 12 6 -0.000597077 0.000066850 0.001198190 13 1 -0.000118909 -0.000100130 0.000350706 14 6 0.000120268 0.001564226 -0.002020131 15 1 0.000003816 0.000570608 -0.000346153 16 1 0.000041952 -0.000175722 -0.000509453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020796 RMS 0.000659539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041470991 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97367 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230491 -0.755708 -0.100627 2 1 0 1.455898 -1.120151 -1.137987 3 1 0 2.052945 -1.130968 0.562696 4 6 0 1.225328 0.764156 -0.100533 5 1 0 2.044885 1.144904 0.563252 6 1 0 1.448804 1.130232 -1.137735 7 6 0 -0.083997 -1.372392 0.352373 8 1 0 -0.171100 -1.277640 1.470290 9 1 0 -0.092480 -2.465560 0.107184 10 6 0 -1.236281 -0.674163 -0.275714 11 1 0 -2.036338 -1.284304 -0.712340 12 6 0 -1.240893 0.665482 -0.275981 13 1 0 -2.045142 1.269914 -0.712850 14 6 0 -0.093510 1.371917 0.351894 15 1 0 -0.180154 1.277124 1.469845 16 1 0 -0.109504 2.464882 0.106172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122383 0.000000 3 H 1.121271 1.802472 0.000000 4 C 1.519872 2.163350 2.171708 0.000000 5 H 2.171704 2.893370 2.275886 1.121273 0.000000 6 H 2.163336 2.250394 2.893005 1.122382 1.802466 7 C 1.520982 2.157794 2.160797 2.546428 3.303541 8 H 2.169020 3.078154 2.406578 2.930260 3.406174 9 H 2.171873 2.399594 2.567387 3.494400 4.220400 10 C 2.474322 2.861861 3.424998 2.856391 3.844336 11 H 3.365380 3.521908 4.286195 3.899867 4.917781 12 C 2.856269 3.347271 3.844474 2.474423 3.424982 13 H 3.899710 4.260333 4.917883 3.365516 4.286302 14 C 2.546476 3.291020 3.303958 1.520986 2.160774 15 H 2.930649 3.901843 3.407133 2.169010 2.406282 16 H 3.494360 4.104982 4.220751 2.171859 2.567617 6 7 8 9 10 6 H 0.000000 7 C 3.291356 0.000000 8 H 3.901760 1.125301 0.000000 9 H 4.105496 1.120360 1.809805 0.000000 10 C 3.347925 1.486531 2.132445 2.159628 0.000000 11 H 4.261122 2.225536 2.871068 2.417762 1.096817 12 C 2.862356 2.426143 2.823055 3.356947 1.339652 13 H 3.522456 3.458695 3.842937 4.294079 2.150530 14 C 2.157809 2.744325 2.876974 3.845271 2.426161 15 H 3.078077 2.877138 2.554780 3.983995 2.823101 16 H 2.399358 3.845249 3.983853 4.930471 3.356943 11 12 13 14 15 11 H 0.000000 12 C 2.150536 0.000000 13 H 2.554234 1.096818 0.000000 14 C 3.458711 1.486528 2.225523 0.000000 15 H 3.842950 2.132413 2.870957 1.125303 0.000000 16 H 4.294071 2.159612 2.417734 1.120361 1.809797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198218 4.6759090 2.6794271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957929462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000074 0.000000 -0.000179 Rot= 1.000000 -0.000001 0.000160 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103340819002E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 0.000256036 -0.000047822 0.000701299 2 1 0.000173423 0.000040630 0.000162135 3 1 -0.000094836 0.000031758 0.000132662 4 6 0.000255057 0.000050227 0.000699241 5 1 -0.000094327 -0.000031986 0.000132289 6 1 0.000173285 -0.000039472 0.000161586 7 6 0.000082371 -0.001183067 -0.001470046 8 1 0.000012001 -0.000441873 -0.000338547 9 1 0.000027721 0.000210372 -0.000363962 10 6 -0.000391734 -0.000080693 0.000911037 11 1 -0.000060378 0.000081291 0.000266806 12 6 -0.000391615 0.000078245 0.000910316 13 1 -0.000059906 -0.000081361 0.000266519 14 6 0.000074692 0.001182064 -0.001469782 15 1 0.000009030 0.000441273 -0.000337966 16 1 0.000029178 -0.000209587 -0.000363589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470046 RMS 0.000490148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057113269 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.22313 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232638 -0.755493 -0.094878 2 1 0 1.474046 -1.117975 -1.129527 3 1 0 2.047817 -1.129151 0.578736 4 6 0 1.227470 0.763962 -0.094800 5 1 0 2.039770 1.143081 0.579242 6 1 0 1.466925 1.128167 -1.129297 7 6 0 -0.083064 -1.381291 0.339775 8 1 0 -0.171601 -1.316332 1.459766 9 1 0 -0.089618 -2.468276 0.066631 10 6 0 -1.239471 -0.673951 -0.268407 11 1 0 -2.049915 -1.280866 -0.691120 12 6 0 -1.244081 0.665253 -0.268674 13 1 0 -2.058688 1.266398 -0.691635 14 6 0 -0.092636 1.380813 0.339300 15 1 0 -0.180911 1.315781 1.459310 16 1 0 -0.106658 2.467601 0.065648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122573 0.000000 3 H 1.121557 1.802082 0.000000 4 C 1.519464 2.161746 2.170367 0.000000 5 H 2.170365 2.890036 2.272246 1.121559 0.000000 6 H 2.161733 2.246154 2.889688 1.122572 1.802076 7 C 1.520401 2.157030 2.159011 2.551169 3.306996 8 H 2.168720 3.074401 2.395217 2.949864 3.422601 9 H 2.169808 2.387289 2.573739 3.494015 4.223619 10 C 2.479534 2.881295 3.425072 2.860687 3.843636 11 H 3.377377 3.554861 4.292663 3.908730 4.920860 12 C 2.860570 3.362913 3.843771 2.479625 3.425048 13 H 3.908579 4.284529 4.920962 3.377497 4.292749 14 C 2.551209 3.294828 3.307383 1.520404 2.158991 15 H 2.950220 3.919711 3.423497 2.168709 2.394947 16 H 3.493969 4.096758 4.223937 2.169799 2.573963 6 7 8 9 10 6 H 0.000000 7 C 3.295151 0.000000 8 H 3.919642 1.125361 0.000000 9 H 4.097251 1.120797 1.809564 0.000000 10 C 3.363531 1.485764 2.130629 2.157317 0.000000 11 H 4.285278 2.222911 2.855807 2.413896 1.097202 12 C 2.881755 2.430332 2.839788 3.356220 1.339211 13 H 3.555362 3.460802 3.854882 4.289521 2.148299 14 C 2.157044 2.762121 2.921690 3.858736 2.430349 15 H 3.074321 2.921837 2.632129 4.033234 2.839821 16 H 2.387078 3.858714 4.033105 4.935906 3.356219 11 12 13 14 15 11 H 0.000000 12 C 2.148304 0.000000 13 H 2.547279 1.097203 0.000000 14 C 3.460816 1.485761 2.222899 0.000000 15 H 3.854880 2.130598 2.855704 1.125364 0.000000 16 H 4.289517 2.157304 2.413874 1.120799 1.809557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064645 4.6750981 2.6618091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4948339638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000072 0.000000 -0.000235 Rot= 1.000000 -0.000001 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106237747529E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.50D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.73D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 0.000144265 -0.000061082 0.000497045 2 1 0.000111651 0.000033472 0.000136136 3 1 -0.000080189 0.000025137 0.000081948 4 6 0.000143213 0.000062106 0.000495774 5 1 -0.000079785 -0.000025423 0.000081757 6 1 0.000111611 -0.000032728 0.000135702 7 6 0.000043674 -0.000855612 -0.001005534 8 1 0.000015794 -0.000322687 -0.000330069 9 1 0.000017016 0.000235413 -0.000235698 10 6 -0.000234869 -0.000090132 0.000659397 11 1 -0.000013723 0.000066821 0.000197341 12 6 -0.000235536 0.000088869 0.000659587 13 1 -0.000013324 -0.000066757 0.000197360 14 6 0.000037899 0.000855139 -0.001005466 15 1 0.000013658 0.000322446 -0.000329766 16 1 0.000018645 -0.000234982 -0.000235514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005534 RMS 0.000349233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081867912 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47260 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234561 -0.755306 -0.089109 2 1 0 1.491720 -1.115778 -1.120878 3 1 0 2.042436 -1.127386 0.594544 4 6 0 1.229387 0.763790 -0.089044 5 1 0 2.034401 1.141302 0.595008 6 1 0 1.484578 1.126077 -1.120666 7 6 0 -0.082156 -1.390089 0.327173 8 1 0 -0.172042 -1.355593 1.448461 9 1 0 -0.086885 -2.470060 0.025866 10 6 0 -1.242408 -0.673743 -0.261026 11 1 0 -2.062737 -1.277502 -0.669966 12 6 0 -1.247017 0.665030 -0.261289 13 1 0 -2.071488 1.262958 -0.670470 14 6 0 -0.091786 1.389610 0.326701 15 1 0 -0.181611 1.355021 1.447994 16 1 0 -0.103934 2.469387 0.024899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122773 0.000000 3 H 1.121823 1.801693 0.000000 4 C 1.519105 2.160157 2.169076 0.000000 5 H 2.169074 2.886725 2.268702 1.121825 0.000000 6 H 2.160144 2.241866 2.886390 1.122772 1.801687 7 C 1.519863 2.156197 2.157404 2.555890 3.310512 8 H 2.168640 3.070362 2.384359 2.969800 3.439660 9 H 2.167907 2.375099 2.580732 3.493360 4.226785 10 C 2.484267 2.900034 3.424616 2.864586 3.842481 11 H 3.388548 3.586591 4.298135 3.916941 4.923140 12 C 2.864478 3.377995 3.842617 2.484351 3.424585 13 H 3.916801 4.307865 4.923249 3.388658 4.298204 14 C 2.555927 3.298476 3.310878 1.519866 2.157387 15 H 2.970136 3.937511 3.440510 2.168630 2.384109 16 H 3.493310 4.088071 4.227077 2.167900 2.580952 6 7 8 9 10 6 H 0.000000 7 C 3.298785 0.000000 8 H 3.937447 1.125414 0.000000 9 H 4.088549 1.121226 1.809162 0.000000 10 C 3.378577 1.485030 2.129072 2.155063 0.000000 11 H 4.308569 2.220284 2.840521 2.410470 1.097586 12 C 2.900466 2.434482 2.856875 3.355169 1.338782 13 H 3.587062 3.462859 3.867114 4.284736 2.146120 14 C 2.156210 2.779716 2.966636 3.871380 2.434498 15 H 3.070280 2.966776 2.710631 4.081993 2.856908 16 H 2.374905 3.871356 4.081868 4.939477 3.355167 11 12 13 14 15 11 H 0.000000 12 C 2.146124 0.000000 13 H 2.540476 1.097588 0.000000 14 C 3.462872 1.485027 2.220272 0.000000 15 H 3.867113 2.129043 2.840422 1.125417 0.000000 16 H 4.284732 2.155051 2.410451 1.121227 1.809156 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925713 4.6752141 2.6449480 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974607968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 0.000163 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108212767375E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.40D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.68D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 0.000064883 -0.000070841 0.000322755 2 1 0.000061999 0.000027093 0.000113892 3 1 -0.000067246 0.000019884 0.000040317 4 6 0.000063997 0.000071188 0.000322104 5 1 -0.000066922 -0.000020187 0.000040263 6 1 0.000062045 -0.000026653 0.000113576 7 6 0.000012438 -0.000574582 -0.000614834 8 1 0.000019028 -0.000213970 -0.000319819 9 1 0.000008280 0.000252561 -0.000123844 10 6 -0.000119638 -0.000098574 0.000442033 11 1 0.000022557 0.000055005 0.000139722 12 6 -0.000120455 0.000098036 0.000442299 13 1 0.000022942 -0.000054802 0.000139814 14 6 0.000008447 0.000574309 -0.000614863 15 1 0.000017631 0.000213892 -0.000319695 16 1 0.000010013 -0.000252360 -0.000123721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614863 RMS 0.000234118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124418429 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72208 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236322 -0.755141 -0.083313 2 1 0 1.509097 -1.113595 -1.111992 3 1 0 2.036780 -1.125665 0.610246 4 6 0 1.231143 0.763639 -0.083257 5 1 0 2.028753 1.139558 0.610682 6 1 0 1.501945 1.124003 -1.111789 7 6 0 -0.081266 -1.398695 0.314523 8 1 0 -0.172398 -1.395095 1.436291 9 1 0 -0.084285 -2.470833 -0.015003 10 6 0 -1.245164 -0.673541 -0.253565 11 1 0 -2.074948 -1.274244 -0.648717 12 6 0 -1.249774 0.664814 -0.253822 13 1 0 -2.083681 1.259627 -0.649209 14 6 0 -0.090954 1.398217 0.314051 15 1 0 -0.182231 1.394512 1.435809 16 1 0 -0.101337 2.470161 -0.015964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122977 0.000000 3 H 1.122071 1.801304 0.000000 4 C 1.518789 2.158602 2.167825 0.000000 5 H 2.167824 2.883461 2.265237 1.122073 0.000000 6 H 2.158589 2.237610 2.883134 1.122976 1.801299 7 C 1.519366 2.155338 2.155949 2.560534 3.314004 8 H 2.168693 3.066009 2.373902 2.989830 3.457045 9 H 2.166165 2.363123 2.588307 3.492395 4.229816 10 C 2.488658 2.918304 3.423703 2.868203 3.840936 11 H 3.399067 3.617432 4.302717 3.924660 4.924723 12 C 2.868104 3.392722 3.841076 2.488736 3.423666 13 H 3.924531 4.330636 4.924839 3.399171 4.302773 14 C 2.560569 3.301963 3.314357 1.519369 2.155934 15 H 2.990156 3.955058 3.457869 2.168684 2.373666 16 H 3.492340 4.078980 4.230088 2.166160 2.588527 6 7 8 9 10 6 H 0.000000 7 C 3.302262 0.000000 8 H 3.954996 1.125469 0.000000 9 H 4.079451 1.121640 1.808654 0.000000 10 C 3.393276 1.484329 2.127693 2.152861 0.000000 11 H 4.331304 2.217677 2.825165 2.407521 1.097967 12 C 2.918719 2.438544 2.874098 3.353756 1.338363 13 H 3.617884 3.464841 3.879414 4.279735 2.144011 14 C 2.155351 2.796929 3.011419 3.883024 2.438560 15 H 3.065923 3.011558 2.789624 4.129811 2.874136 16 H 2.362940 3.882998 4.129684 4.941023 3.353753 11 12 13 14 15 11 H 0.000000 12 C 2.144015 0.000000 13 H 2.533887 1.097968 0.000000 14 C 3.464853 1.484326 2.217665 0.000000 15 H 3.879418 2.127665 2.825067 1.125472 0.000000 16 H 4.279730 2.152850 2.407504 1.121642 1.808649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785745 4.6758924 2.6288015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3038228475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 0.000164 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109401403466E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.31D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.64D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.32D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 0.000008125 -0.000078127 0.000172644 2 1 0.000021228 0.000021652 0.000094975 3 1 -0.000055942 0.000015779 0.000005174 4 6 0.000007443 0.000078112 0.000172529 5 1 -0.000055727 -0.000016099 0.000005210 6 1 0.000021341 -0.000021464 0.000094816 7 6 -0.000013037 -0.000337452 -0.000283539 8 1 0.000021559 -0.000116358 -0.000306559 9 1 0.000001202 0.000262304 -0.000026632 10 6 -0.000033667 -0.000106080 0.000252842 11 1 0.000051614 0.000045667 0.000091141 12 6 -0.000034463 0.000106008 0.000252923 13 1 0.000051965 -0.000045312 0.000091206 14 6 -0.000015449 0.000337260 -0.000283652 15 1 0.000020812 0.000116361 -0.000306555 16 1 0.000002996 -0.000262252 -0.000026524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337452 RMS 0.000145859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.209961809 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97156 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237966 -0.754995 -0.077492 2 1 0 1.526299 -1.111445 -1.102840 3 1 0 2.030828 -1.123992 0.625914 4 6 0 1.232790 0.763505 -0.077421 5 1 0 2.022791 1.137832 0.626391 6 1 0 1.519190 1.121991 -1.102601 7 6 0 -0.080388 -1.407039 0.301794 8 1 0 -0.172645 -1.434562 1.423199 9 1 0 -0.081823 -2.470540 -0.055887 10 6 0 -1.247797 -0.673347 -0.246014 11 1 0 -2.086652 -1.271120 -0.627247 12 6 0 -1.252406 0.664601 -0.246272 13 1 0 -2.095365 1.256426 -0.627740 14 6 0 -0.090134 1.406565 0.301312 15 1 0 -0.182759 1.433994 1.422693 16 1 0 -0.098868 2.469864 -0.056871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123179 0.000000 3 H 1.122305 1.800916 0.000000 4 C 1.518508 2.157098 2.166608 0.000000 5 H 2.166609 2.880277 2.261839 1.122308 0.000000 6 H 2.157083 2.233447 2.879927 1.123179 1.800911 7 C 1.518907 2.154487 2.154623 2.565054 3.317392 8 H 2.168805 3.061322 2.363770 3.009752 3.474486 9 H 2.164580 2.351448 2.596409 3.491091 4.232641 10 C 2.492806 2.936271 3.422385 2.871633 3.839036 11 H 3.409062 3.647616 4.306472 3.932010 4.925666 12 C 2.871532 3.407236 3.839193 2.492888 3.422339 13 H 3.931881 4.353044 4.925801 3.409170 4.306521 14 C 2.565089 3.305280 3.317766 1.518911 2.154610 15 H 3.010098 3.972211 3.475359 2.168796 2.363527 16 H 3.491026 4.069520 4.232919 2.164578 2.596651 6 7 8 9 10 6 H 0.000000 7 C 3.305596 0.000000 8 H 3.972145 1.125531 0.000000 9 H 4.070028 1.122039 1.808091 0.000000 10 C 3.407814 1.483658 2.126423 2.150708 0.000000 11 H 4.353739 2.215105 2.809710 2.405078 1.098340 12 C 2.936708 2.442478 2.891281 3.351958 1.337956 13 H 3.648093 3.466729 3.891609 4.274534 2.141987 14 C 2.154502 2.813621 3.055723 3.893533 2.442495 15 H 3.061224 3.055874 2.868574 4.176334 2.891327 16 H 2.351261 3.893502 4.176194 4.940433 3.351952 11 12 13 14 15 11 H 0.000000 12 C 2.141991 0.000000 13 H 2.527561 1.098341 0.000000 14 C 3.466743 1.483656 2.215092 0.000000 15 H 3.891620 2.126395 2.809603 1.125535 0.000000 16 H 4.274526 2.150696 2.405062 1.122041 1.808086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768479 4.6648070 2.6133394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2140324501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\normal\TS OPT AM1 IRC.chk" B after Tr= 0.000071 0.000000 -0.000329 Rot= 1.000000 -0.000001 0.000167 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916506980E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.24D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.57D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -0.000033740 -0.000083531 0.000042028 2 1 -0.000013099 0.000017104 0.000078435 3 1 -0.000045767 0.000012520 -0.000025157 4 6 -0.000034216 0.000083577 0.000042436 5 1 -0.000045918 -0.000012946 -0.000025251 6 1 -0.000013020 -0.000017224 0.000078771 7 6 -0.000034223 -0.000141323 0.000001059 8 1 0.000023377 -0.000030120 -0.000290268 9 1 -0.000004491 0.000265750 0.000057924 10 6 0.000032655 -0.000112726 0.000086637 11 1 0.000075397 0.000038443 0.000049216 12 6 0.000031925 0.000113000 0.000086577 13 1 0.000075671 -0.000037912 0.000049219 14 6 -0.000035134 0.000141293 0.000000932 15 1 0.000023230 0.000030183 -0.000290664 16 1 -0.000002647 -0.000266088 0.000058106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290664 RMS 0.000098195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000432 at pt 151 Maximum DWI gradient std dev = 0.446737643 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 6.22109 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000846 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22109 2 -0.12260 -5.97156 3 -0.12248 -5.72208 4 -0.12228 -5.47260 5 -0.12199 -5.22313 6 -0.12159 -4.97367 7 -0.12107 -4.72420 8 -0.12039 -4.47483 9 -0.11953 -4.22801 10 -0.11804 -3.98937 11 -0.11475 -3.74129 12 -0.10939 -3.49202 13 -0.10230 -3.24261 14 -0.09391 -2.99317 15 -0.08459 -2.74372 16 -0.07473 -2.49428 17 -0.06460 -2.24483 18 -0.05446 -1.99540 19 -0.04450 -1.74597 20 -0.03490 -1.49655 21 -0.02585 -1.24713 22 -0.01756 -0.99772 23 -0.01036 -0.74831 24 -0.00471 -0.49890 25 -0.00115 -0.24949 26 0.00000 0.00000 27 -0.00096 0.24941 28 -0.00329 0.49875 29 -0.00627 0.74808 30 -0.00943 0.99742 31 -0.01247 1.24677 32 -0.01527 1.49614 33 -0.01778 1.74554 34 -0.01997 1.99496 35 -0.02186 2.24440 36 -0.02348 2.49385 37 -0.02485 2.74329 38 -0.02600 2.99272 39 -0.02697 3.24212 40 -0.02777 3.49150 41 -0.02846 3.74086 42 -0.02904 3.99020 43 -0.02954 4.23955 44 -0.02999 4.48890 45 -0.03039 4.73828 46 -0.03075 4.98767 47 -0.03108 5.23708 48 -0.03139 5.48650 49 -0.03168 5.73593 50 -0.03195 5.98536 51 -0.03221 6.23480 52 -0.03245 6.48424 53 -0.03269 6.73369 54 -0.03291 6.98313 55 -0.03313 7.23256 56 -0.03333 7.48200 57 -0.03353 7.73143 58 -0.03372 7.98086 59 -0.03391 8.23029 60 -0.03409 8.47971 61 -0.03427 8.72914 62 -0.03445 8.97857 63 -0.03462 9.22801 64 -0.03478 9.47746 65 -0.03494 9.72689 66 -0.03510 9.97631 67 -0.03525 10.22571 68 -0.03539 10.47510 69 -0.03552 10.72449 70 -0.03565 10.97390 71 -0.03577 11.22332 72 -0.03589 11.47275 73 -0.03600 11.72218 74 -0.03610 11.97161 75 -0.03620 12.22104 76 -0.03630 12.47047 77 -0.03639 12.71989 78 -0.03648 12.96930 79 -0.03656 13.21871 80 -0.03664 13.46812 81 -0.03671 13.71752 82 -0.03678 13.96690 83 -0.03684 14.21628 84 -0.03690 14.46563 85 -0.03695 14.71493 86 -0.03699 14.96417 87 -0.03703 15.21325 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 1.237966 -0.754995 -0.077492 2 1 0 1.526299 -1.111445 -1.102840 3 1 0 2.030828 -1.123992 0.625914 4 6 0 1.232790 0.763505 -0.077421 5 1 0 2.022791 1.137832 0.626391 6 1 0 1.519190 1.121991 -1.102601 7 6 0 -0.080388 -1.407039 0.301794 8 1 0 -0.172645 -1.434562 1.423199 9 1 0 -0.081823 -2.470540 -0.055887 10 6 0 -1.247797 -0.673347 -0.246014 11 1 0 -2.086652 -1.271120 -0.627247 12 6 0 -1.252406 0.664601 -0.246272 13 1 0 -2.095365 1.256426 -0.627740 14 6 0 -0.090134 1.406565 0.301312 15 1 0 -0.182759 1.433994 1.422693 16 1 0 -0.098868 2.469864 -0.056871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123179 0.000000 3 H 1.122305 1.800916 0.000000 4 C 1.518508 2.157098 2.166608 0.000000 5 H 2.166609 2.880277 2.261839 1.122308 0.000000 6 H 2.157083 2.233447 2.879927 1.123179 1.800911 7 C 1.518907 2.154487 2.154623 2.565054 3.317392 8 H 2.168805 3.061322 2.363770 3.009752 3.474486 9 H 2.164580 2.351448 2.596409 3.491091 4.232641 10 C 2.492806 2.936271 3.422385 2.871633 3.839036 11 H 3.409062 3.647616 4.306472 3.932010 4.925666 12 C 2.871532 3.407236 3.839193 2.492888 3.422339 13 H 3.931881 4.353044 4.925801 3.409170 4.306521 14 C 2.565089 3.305280 3.317766 1.518911 2.154610 15 H 3.010098 3.972211 3.475359 2.168796 2.363527 16 H 3.491026 4.069520 4.232919 2.164578 2.596651 6 7 8 9 10 6 H 0.000000 7 C 3.305596 0.000000 8 H 3.972145 1.125531 0.000000 9 H 4.070028 1.122039 1.808091 0.000000 10 C 3.407814 1.483658 2.126423 2.150708 0.000000 11 H 4.353739 2.215105 2.809710 2.405078 1.098340 12 C 2.936708 2.442478 2.891281 3.351958 1.337956 13 H 3.648093 3.466729 3.891609 4.274534 2.141987 14 C 2.154502 2.813621 3.055723 3.893533 2.442495 15 H 3.061224 3.055874 2.868574 4.176334 2.891327 16 H 2.351261 3.893502 4.176194 4.940433 3.351952 11 12 13 14 15 11 H 0.000000 12 C 2.141991 0.000000 13 H 2.527561 1.098341 0.000000 14 C 3.466743 1.483656 2.215092 0.000000 15 H 3.891620 2.126395 2.809603 1.125535 0.000000 16 H 4.274526 2.150696 2.405062 1.122041 1.808086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768479 4.6648070 2.6133394 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50181 Alpha occ. eigenvalues -- -0.50071 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149958 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.922198 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.924553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924557 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922200 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129436 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913162 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917460 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167293 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875937 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167290 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.875939 0.000000 0.000000 0.000000 14 C 0.000000 4.129434 0.000000 0.000000 15 H 0.000000 0.000000 0.913165 0.000000 16 H 0.000000 0.000000 0.000000 0.917461 Mulliken charges: 1 1 C -0.149958 2 H 0.077802 3 H 0.075447 4 C -0.149957 5 H 0.075443 6 H 0.077800 7 C -0.129436 8 H 0.086838 9 H 0.082540 10 C -0.167293 11 H 0.124063 12 C -0.167290 13 H 0.124061 14 C -0.129434 15 H 0.086835 16 H 0.082539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003291 4 C 0.003285 7 C 0.039942 10 C -0.043230 12 C -0.043228 14 C 0.039940 APT charges: 1 1 C -0.149958 2 H 0.077802 3 H 0.075447 4 C -0.149957 5 H 0.075443 6 H 0.077800 7 C -0.129436 8 H 0.086838 9 H 0.082540 10 C -0.167293 11 H 0.124063 12 C -0.167290 13 H 0.124061 14 C -0.129434 15 H 0.086835 16 H 0.082539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003291 4 C 0.003285 7 C 0.039942 10 C -0.043230 12 C -0.043228 14 C 0.039940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0008 Z= 0.1330 Tot= 0.2436 N-N= 1.452140324501D+02 E-N=-2.460017775075D+02 KE=-2.164044835025D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.955 -0.058 43.766 2.905 0.006 24.595 This type of calculation cannot be archived. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 20:21:52 2015.