Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1040. 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 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder \ircts3.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity genchk ----------------------------------------------------------- 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=1,135=40,140=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 1.25503 0.69863 -0.2867 C 1.25489 -0.69886 -0.28672 H 1.84338 1.22251 -1.05706 H 1.84315 -1.22284 -1.05708 C -1.45588 0.69166 -0.25215 H -2.00095 1.24196 0.52919 H -1.29976 1.24131 -1.19169 C -1.45611 -0.69134 -0.25202 H -2.0013 -1.24131 0.52947 H -1.30028 -1.24121 -1.19147 C 0.38393 1.4143 0.51241 H 0.08947 1.04713 1.50747 H 0.2723 2.49825 0.37055 C 0.38363 -1.41441 0.51233 H 0.27182 -2.49833 0.37036 H 0.08925 -1.04729 1.50743 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 1.255028 0.698626 -0.286704 2 6 0 1.254891 -0.698863 -0.286721 3 1 0 1.843376 1.222512 -1.057056 4 1 0 1.843149 -1.222836 -1.057083 5 6 0 -1.455877 0.691663 -0.252150 6 1 0 -2.000948 1.241963 0.529186 7 1 0 -1.299755 1.241307 -1.191692 8 6 0 -1.456114 -0.691343 -0.252020 9 1 0 -2.001297 -1.241307 0.529474 10 1 0 -1.300278 -1.241214 -1.191472 11 6 0 0.383930 1.414297 0.512405 12 1 0 0.089474 1.047126 1.507473 13 1 0 0.272298 2.498246 0.370552 14 6 0 0.383627 -1.414411 0.512326 15 1 0 0.271821 -2.498326 0.370364 16 1 0 0.089254 -1.047287 1.507434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397490 0.000000 3 H 1.101840 2.152071 0.000000 4 H 2.152066 1.101841 2.445348 0.000000 5 C 2.711135 3.046805 3.437258 3.898308 0.000000 6 H 3.400334 3.877241 4.158770 4.834105 1.100190 7 H 2.764132 3.333084 3.146069 3.995994 1.099646 8 C 3.046885 2.711238 3.898404 3.437405 1.383005 9 H 3.877260 3.400468 4.834148 4.158999 2.155178 10 H 3.333343 2.764346 3.996320 3.146353 2.154658 11 C 1.381873 2.421285 2.151737 3.398101 2.119348 12 H 2.167726 2.761486 3.111871 3.847733 2.368699 13 H 2.153225 3.408666 2.476661 4.283943 2.576449 14 C 2.421305 1.381878 3.398115 2.151732 2.898921 15 H 3.408657 2.153197 4.283918 2.476601 3.680828 16 H 2.761553 2.167741 3.847797 3.111867 2.916764 6 7 8 9 10 6 H 0.000000 7 H 1.858250 0.000000 8 C 2.155179 2.154661 0.000000 9 H 2.483270 3.101281 1.100190 0.000000 10 H 3.101253 2.482521 1.099642 1.858247 0.000000 11 C 2.391155 2.401805 2.898935 3.569570 3.576519 12 H 2.316219 3.041900 2.916664 3.250344 3.801606 13 H 2.602125 2.547912 3.680826 4.379355 4.347007 14 C 3.569706 3.576351 2.119363 2.391259 2.401762 15 H 4.379551 4.346807 2.576492 2.602399 2.547775 16 H 3.250627 3.801616 2.368657 2.316129 3.041792 11 12 13 14 15 11 C 0.000000 12 H 1.100762 0.000000 13 H 1.098876 1.852501 0.000000 14 C 2.828708 2.671330 3.916807 0.000000 15 H 3.916806 3.727801 4.996572 1.098875 0.000000 16 H 2.671387 2.094413 3.727842 1.100761 1.852505 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): 4.3760106 3.8584832 2.4541075 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 142.1989930657 Hartrees. Integral buffers will 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) = 0.111654747303 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-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 -1.17075 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45568 -0.43861 -0.42477 Alpha occ. eigenvalues -- -0.32498 -0.32392 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165121 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165132 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878534 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212172 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895349 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892003 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212177 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169153 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890074 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897583 0.000000 0.000000 0.000000 14 C 0.000000 4.169153 0.000000 0.000000 15 H 0.000000 0.000000 0.897587 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165121 2 C -0.165132 3 H 0.121466 4 H 0.121463 5 C -0.212172 6 H 0.104651 7 H 0.107997 8 C -0.212177 9 H 0.104647 10 H 0.108000 11 C -0.169153 12 H 0.109926 13 H 0.102417 14 C -0.169153 15 H 0.102413 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 2 C -0.043669 5 C 0.000477 8 C 0.000470 11 C 0.043190 14 C 0.043187 APT charges: 1 1 C -0.165121 2 C -0.165132 3 H 0.121466 4 H 0.121463 5 C -0.212172 6 H 0.104651 7 H 0.107997 8 C -0.212177 9 H 0.104647 10 H 0.108000 11 C -0.169153 12 H 0.109926 13 H 0.102417 14 C -0.169153 15 H 0.102413 16 H 0.109927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 2 C -0.043669 5 C 0.000477 8 C 0.000470 11 C 0.043190 14 C 0.043187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5455 Y= 0.0001 Z= 0.1268 Tot= 0.5600 N-N= 1.421989930657D+02 E-N=-2.403659532982D+02 KE=-2.140076226014D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.342 0.002 63.281 -7.307 0.001 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 0.000015385 0.000036278 0.000049835 2 6 0.000010028 -0.000039233 0.000046525 3 1 -0.000017311 0.000000320 -0.000012110 4 1 -0.000017674 -0.000000257 -0.000012504 5 6 -0.000005935 -0.000137861 -0.000031408 6 1 0.000007091 -0.000006583 0.000011368 7 1 -0.000022186 0.000006376 0.000002617 8 6 -0.000000898 0.000140559 -0.000033151 9 1 0.000008415 0.000006550 0.000011049 10 1 -0.000020320 -0.000008160 0.000000568 11 6 -0.000002998 -0.000050695 -0.000017058 12 1 -0.000001008 0.000006470 0.000008327 13 1 0.000023859 -0.000003104 -0.000007909 14 6 0.000003664 0.000053452 -0.000017753 15 1 0.000020353 0.000001476 -0.000006318 16 1 -0.000000465 -0.000005588 0.000007922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140559 RMS 0.000034904 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 1.230207 0.693679 -0.285029 2 6 0 1.230070 -0.693912 -0.285046 3 1 0 1.822990 1.225191 -1.046540 4 1 0 1.822762 -1.225513 -1.046566 5 6 0 -1.467026 0.698558 -0.242132 6 1 0 -2.038768 1.238642 0.528211 7 1 0 -1.337964 1.238111 -1.192404 8 6 0 -1.467264 -0.698237 -0.242003 9 1 0 -2.039107 -1.237981 0.528502 10 1 0 -1.338493 -1.238008 -1.192187 11 6 0 0.340952 1.409696 0.511954 12 1 0 0.077027 1.051271 1.519719 13 1 0 0.241750 2.495517 0.371743 14 6 0 0.340650 -1.409801 0.511876 15 1 0 0.241272 -2.495592 0.371555 16 1 0 0.076809 -1.051432 1.519682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387592 0.000000 3 H 1.101724 2.148112 0.000000 4 H 2.148106 1.101725 2.450703 0.000000 5 C 2.697579 3.035646 3.427627 3.895109 0.000000 6 H 3.412409 3.883484 4.170515 4.843903 1.100912 7 H 2.777631 3.339283 3.164344 4.010100 1.100360 8 C 3.035726 2.697681 3.895205 3.427771 1.396795 9 H 3.883498 3.412534 4.843941 4.170735 2.161327 10 H 3.339546 2.777852 4.010428 3.164632 2.160883 11 C 1.392348 2.418864 2.158560 3.401334 2.084022 12 H 2.171361 2.762670 3.108748 3.849306 2.369098 13 H 2.157549 3.403029 2.474991 4.284538 2.554569 14 C 2.418884 1.392354 3.401349 2.158556 2.877743 15 H 3.403020 2.157520 4.284512 2.474930 3.673893 16 H 2.762738 2.171375 3.849370 3.108743 2.924019 6 7 8 9 10 6 H 0.000000 7 H 1.857860 0.000000 8 C 2.161330 2.160885 0.000000 9 H 2.476623 3.095828 1.100911 0.000000 10 H 3.095795 2.476119 1.100356 1.857856 0.000000 11 C 2.385915 2.398549 2.877755 3.560217 3.568608 12 H 2.344095 3.064754 2.923915 3.271270 3.820854 13 H 2.608635 2.554041 3.673892 4.377886 4.345371 14 C 3.560357 3.568439 2.084037 2.386010 2.398513 15 H 4.378084 4.345168 2.554610 2.608897 2.553911 16 H 3.271562 3.820864 2.369060 2.344001 3.064657 11 12 13 14 15 11 C 0.000000 12 H 1.101687 0.000000 13 H 1.099322 1.852249 0.000000 14 C 2.819497 2.672475 3.909083 0.000000 15 H 3.909081 3.731688 4.991109 1.099321 0.000000 16 H 2.672534 2.102704 3.731731 1.101686 1.852252 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): 4.3900954 3.8936081 2.4704813 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 142.2990988007 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.050373 0.000004 0.007372 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) = 0.110504018168 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.27D-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 0.001730031 -0.004095464 -0.002109761 2 6 0.001725069 0.004092141 -0.002112793 3 1 0.000449269 0.000172313 0.000539989 4 1 0.000448793 -0.000172402 0.000539596 5 6 0.012839203 0.006824439 0.005199859 6 1 -0.000727116 -0.000397914 -0.000517211 7 1 -0.000895027 -0.000377773 -0.000121070 8 6 0.012843333 -0.006824580 0.005196925 9 1 -0.000725161 0.000397779 -0.000517204 10 1 -0.000893571 0.000376558 -0.000123203 11 6 -0.014325136 -0.003697081 -0.003138278 12 1 0.001107005 0.000439216 0.000302514 13 1 -0.000181499 -0.000197293 -0.000152764 14 6 -0.014317833 0.003702981 -0.003137524 15 1 -0.000185094 0.000195765 -0.000151212 16 1 0.001107735 -0.000438685 0.000302135 ------------------------------------------------------------------- Cartesian Forces: Max 0.014325136 RMS 0.004543202 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 = 0.000011068 at pt 45 Maximum DWI gradient std dev = 0.023998261 at pt 36 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 0.24946 # 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 1.232137 0.688879 -0.287418 2 6 0 1.231996 -0.689116 -0.287441 3 1 0 1.829847 1.228007 -1.039289 4 1 0 1.829609 -1.228332 -1.039326 5 6 0 -1.451998 0.706140 -0.236000 6 1 0 -2.050461 1.234511 0.522833 7 1 0 -1.350063 1.234287 -1.196493 8 6 0 -1.452229 -0.705819 -0.235877 9 1 0 -2.050776 -1.233856 0.523123 10 1 0 -1.350575 -1.234178 -1.196283 11 6 0 0.324400 1.405461 0.507954 12 1 0 0.091503 1.056255 1.527158 13 1 0 0.239322 2.493266 0.369636 14 6 0 0.324104 -1.405562 0.507880 15 1 0 0.238809 -2.493338 0.369466 16 1 0 0.091299 -1.056404 1.527121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377995 0.000000 3 H 1.101465 2.144309 0.000000 4 H 2.144304 1.101466 2.456339 0.000000 5 C 2.684683 3.025428 3.418790 3.893130 0.000000 6 H 3.424861 3.889912 4.182948 4.853955 1.101436 7 H 2.791351 3.345577 3.183799 4.024861 1.100853 8 C 3.025502 2.684773 3.893222 3.418920 1.411959 9 H 3.889910 3.424959 4.853980 4.183140 2.167575 10 H 3.345831 2.791552 4.025181 3.184060 2.167317 11 C 1.403600 2.417362 2.166061 3.405377 2.048929 12 H 2.174556 2.764021 3.104511 3.850609 2.369325 13 H 2.161761 3.397750 2.472998 4.285379 2.534005 14 C 2.417376 1.403602 3.405389 2.166057 2.857828 15 H 3.397750 2.161750 4.285370 2.472970 3.669071 16 H 2.764068 2.174563 3.850654 3.104501 2.932051 6 7 8 9 10 6 H 0.000000 7 H 1.856513 0.000000 8 C 2.167580 2.167310 0.000000 9 H 2.468367 3.088657 1.101436 0.000000 10 H 3.088629 2.468465 1.100852 1.856512 0.000000 11 C 2.381052 2.395468 2.857831 3.550729 3.560570 12 H 2.372436 3.086759 2.931946 3.292727 3.839635 13 H 2.617449 2.562017 3.669078 4.377161 4.344389 14 C 3.550883 3.560411 2.048944 2.381127 2.395432 15 H 4.377344 4.344184 2.534024 2.617653 2.561873 16 H 3.293026 3.839643 2.369293 2.372338 3.086670 11 12 13 14 15 11 C 0.000000 12 H 1.102253 0.000000 13 H 1.099859 1.851137 0.000000 14 C 2.811023 2.674616 3.902199 0.000000 15 H 3.902197 3.736517 4.986604 1.099859 0.000000 16 H 2.674661 2.112658 3.736554 1.102253 1.851136 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): 4.4020755 3.9269926 2.4853586 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 142.3862832203 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000198 0.000000 0.000132 Rot= 1.000000 0.000000 0.000047 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) = 0.106951939388 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.05D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.77D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.34D-07 Max=5.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.97D-08 Max=6.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.92D-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 0.002912844 -0.007070516 -0.003948928 2 6 0.002911526 0.007067556 -0.003952091 3 1 0.001016911 0.000400485 0.001140665 4 1 0.001016286 -0.000400937 0.001140061 5 6 0.025930344 0.012800379 0.010703503 6 1 -0.001504004 -0.000711397 -0.000918420 7 1 -0.001636716 -0.000684714 -0.000356967 8 6 0.025933115 -0.012804616 0.010698893 9 1 -0.001502264 0.000710857 -0.000918116 10 1 -0.001636520 0.000685811 -0.000357646 11 6 -0.028376587 -0.007538176 -0.007047995 12 1 0.002068152 0.000781516 0.000743934 13 1 -0.000414010 -0.000381529 -0.000314106 14 6 -0.028373053 0.007545208 -0.007043342 15 1 -0.000415082 0.000381533 -0.000313483 16 1 0.002069056 -0.000781459 0.000744037 ------------------------------------------------------------------- Cartesian Forces: Max 0.028376587 RMS 0.009018083 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 = 0.000011156 at pt 13 Maximum DWI gradient std dev = 0.012724463 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.49884 # 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 1.233768 0.684829 -0.289707 2 6 0 1.233627 -0.685068 -0.289731 3 1 0 1.837321 1.231038 -1.031267 4 1 0 1.837080 -1.231367 -1.031307 5 6 0 -1.436720 0.713457 -0.229654 6 1 0 -2.061310 1.229989 0.517255 7 1 0 -1.360959 1.229912 -1.199725 8 6 0 -1.436950 -0.713139 -0.229533 9 1 0 -2.061613 -1.229336 0.517546 10 1 0 -1.361471 -1.229796 -1.199519 11 6 0 0.307782 1.401070 0.503639 12 1 0 0.105290 1.061220 1.533298 13 1 0 0.236314 2.490792 0.367353 14 6 0 0.307487 -1.401168 0.503568 15 1 0 0.235796 -2.490863 0.367187 16 1 0 0.105091 -1.061370 1.533262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369897 0.000000 3 H 1.101150 2.141444 0.000000 4 H 2.141439 1.101151 2.462405 0.000000 5 C 2.671316 3.015001 3.410252 3.891369 0.000000 6 H 3.435975 3.895546 4.194907 4.863513 1.102175 7 H 2.803187 3.350688 3.202714 4.039023 1.101592 8 C 3.015074 2.671402 3.891459 3.410377 1.426596 9 H 3.895538 3.436063 4.863532 4.195086 2.173301 10 H 3.350943 2.803387 4.039343 3.202971 2.173139 11 C 1.414160 2.416319 2.173554 3.409477 2.013409 12 H 2.176805 2.765158 3.099317 3.851266 2.367854 13 H 2.165212 3.393004 2.471101 4.286393 2.512843 14 C 2.416332 1.414163 3.409489 2.173551 2.837518 15 H 3.393004 2.165203 4.286386 2.471078 3.663495 16 H 2.765201 2.176810 3.851307 3.099306 2.938548 6 7 8 9 10 6 H 0.000000 7 H 1.854323 0.000000 8 C 2.173307 2.173131 0.000000 9 H 2.459324 3.080233 1.102175 0.000000 10 H 3.080199 2.459709 1.101592 1.854322 0.000000 11 C 2.375300 2.390699 2.837518 3.540234 3.550861 12 H 2.398954 3.106084 2.938439 3.312682 3.855961 13 H 2.625104 2.568430 3.663504 4.375200 4.341749 14 C 3.540391 3.550704 2.013425 2.375365 2.390668 15 H 4.375381 4.341545 2.512858 2.625290 2.568291 16 H 3.312988 3.855969 2.367827 2.398854 3.106005 11 12 13 14 15 11 C 0.000000 12 H 1.103040 0.000000 13 H 1.100534 1.849397 0.000000 14 C 2.802238 2.676674 3.894993 0.000000 15 H 3.894990 3.740875 4.981655 1.100535 0.000000 16 H 2.676718 2.122590 3.740911 1.103040 1.849397 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): 4.4151004 3.9622943 2.5005307 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 142.4903139084 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000141 0.000000 0.000132 Rot= 1.000000 0.000000 0.000069 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) = 0.101305611207 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.93D-05 Max=6.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.74D-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=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.38D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.86D-09 Max=9.42D-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 0.003330350 -0.008226692 -0.005134584 2 6 0.003329295 0.008223723 -0.005137232 3 1 0.001509961 0.000612236 0.001701846 4 1 0.001509255 -0.000612842 0.001701326 5 6 0.036669596 0.016795513 0.015377523 6 1 -0.001934381 -0.001017963 -0.001208593 7 1 -0.002034648 -0.000983025 -0.000412608 8 6 0.036671648 -0.016802341 0.015371920 9 1 -0.001932260 0.001017398 -0.001208233 10 1 -0.002034849 0.000984581 -0.000413302 11 6 -0.039546888 -0.010927145 -0.010743146 12 1 0.002665427 0.001036104 0.000907656 13 1 -0.000662500 -0.000550123 -0.000486822 14 6 -0.039543079 0.010936549 -0.010737311 15 1 -0.000663276 0.000550377 -0.000486283 16 1 0.002666350 -0.001036351 0.000907842 ------------------------------------------------------------------- Cartesian Forces: Max 0.039546888 RMS 0.012573366 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 = 0.000013822 at pt 28 Maximum DWI gradient std dev = 0.007650597 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.74822 # 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 1.235030 0.681576 -0.291800 2 6 0 1.234889 -0.681816 -0.291825 3 1 0 1.845154 1.234298 -1.022553 4 1 0 1.844909 -1.234630 -1.022595 5 6 0 -1.421128 0.720290 -0.223073 6 1 0 -2.070812 1.225057 0.511782 7 1 0 -1.370460 1.225115 -1.201968 8 6 0 -1.421357 -0.719975 -0.222955 9 1 0 -2.071104 -1.224406 0.512075 10 1 0 -1.370974 -1.224992 -1.201765 11 6 0 0.291106 1.396403 0.498890 12 1 0 0.117942 1.066066 1.538042 13 1 0 0.232686 2.488022 0.364739 14 6 0 0.290813 -1.396496 0.498820 15 1 0 0.232165 -2.488092 0.364574 16 1 0 0.117748 -1.066217 1.538007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363392 0.000000 3 H 1.100796 2.139598 0.000000 4 H 2.139594 1.100797 2.468928 0.000000 5 C 2.657329 3.004172 3.401760 3.889466 0.000000 6 H 3.445244 3.899949 4.205836 4.872088 1.103128 7 H 2.812902 3.354487 3.220628 4.052298 1.102565 8 C 3.004243 2.657412 3.889554 3.401880 1.440265 9 H 3.899937 3.445322 4.872103 4.206005 2.178246 10 H 3.354742 2.813103 4.052617 3.220885 2.178181 11 C 1.423784 2.415564 2.180856 3.413438 1.977398 12 H 2.178081 2.766058 3.093252 3.851296 2.364281 13 H 2.167714 3.388710 2.469100 4.287435 2.491084 14 C 2.415577 1.423786 3.413449 2.180853 2.816497 15 H 3.388711 2.167706 4.287429 2.469079 3.656831 16 H 2.766098 2.178085 3.851334 3.093240 2.942983 6 7 8 9 10 6 H 0.000000 7 H 1.851332 0.000000 8 C 2.178252 2.178172 0.000000 9 H 2.449463 3.070667 1.103128 0.000000 10 H 3.070628 2.450107 1.102565 1.851331 0.000000 11 C 2.368160 2.383916 2.816495 3.528293 3.539272 12 H 2.422629 3.122225 2.942872 3.330285 3.869413 13 H 2.631122 2.572854 3.656841 4.371645 4.337295 14 C 3.528453 3.539118 1.977414 2.368215 2.383892 15 H 4.371824 4.337092 2.491096 2.631293 2.572721 16 H 3.330596 3.869422 2.364258 2.422527 3.122155 11 12 13 14 15 11 C 0.000000 12 H 1.104059 0.000000 13 H 1.101381 1.847096 0.000000 14 C 2.792899 2.678447 3.887266 0.000000 15 H 3.887263 3.744611 4.976114 1.101382 0.000000 16 H 2.678492 2.132284 3.744648 1.104058 1.847096 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): 4.4299690 4.0002456 2.5163914 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 142.6178975991 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000086 0.000000 0.000136 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.941053284737E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.06D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.19D-09 Max=5.67D-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 0.002979053 -0.007914091 -0.005614078 2 6 0.002977836 0.007911252 -0.005616332 3 1 0.001879926 0.000788274 0.002188557 4 1 0.001879183 -0.000789011 0.002188098 5 6 0.044779260 0.018718367 0.019066432 6 1 -0.001996175 -0.001280155 -0.001363696 7 1 -0.002075387 -0.001241913 -0.000301393 8 6 0.044781119 -0.018727030 0.019059935 9 1 -0.001993884 0.001279448 -0.001363275 10 1 -0.002075754 0.001243668 -0.000302167 11 6 -0.047494374 -0.013797174 -0.014123625 12 1 0.002875198 0.001175494 0.000815270 13 1 -0.000950676 -0.000717751 -0.000666369 14 6 -0.047490137 0.013808444 -0.014116966 15 1 -0.000951289 0.000718071 -0.000665862 16 1 0.002876100 -0.001175893 0.000815468 ------------------------------------------------------------------- Cartesian Forces: Max 0.047494374 RMS 0.015141252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011775 at pt 45 Maximum DWI gradient std dev = 0.005165528 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.99760 # 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 1.235908 0.679035 -0.293678 2 6 0 1.235765 -0.679275 -0.293704 3 1 0 1.853179 1.237753 -1.013205 4 1 0 1.852931 -1.238087 -1.013249 5 6 0 -1.405250 0.726589 -0.216271 6 1 0 -2.078697 1.219806 0.506605 7 1 0 -1.378331 1.219986 -1.203185 8 6 0 -1.405479 -0.726277 -0.216155 9 1 0 -2.078980 -1.219159 0.506898 10 1 0 -1.378847 -1.219856 -1.202986 11 6 0 0.274422 1.391460 0.493691 12 1 0 0.129172 1.070665 1.541351 13 1 0 0.228342 2.484945 0.361753 14 6 0 0.274130 -1.391549 0.493624 15 1 0 0.227819 -2.485014 0.361591 16 1 0 0.128982 -1.070818 1.541317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358310 0.000000 3 H 1.100413 2.138663 0.000000 4 H 2.138658 1.100414 2.475840 0.000000 5 C 2.642720 2.992894 3.393193 3.887271 0.000000 6 H 3.452461 3.902905 4.215424 4.879436 1.104239 7 H 2.820297 3.356762 3.237139 4.064389 1.103705 8 C 2.992964 2.642800 3.887358 3.393309 1.452866 9 H 3.902889 3.452532 4.879447 4.215582 2.182388 10 H 3.357018 2.820500 4.064708 3.237395 2.182418 11 C 1.432465 2.414978 2.187885 3.417175 1.940979 12 H 2.178432 2.766634 3.086401 3.850671 2.358405 13 H 2.169353 3.384792 2.467001 4.288460 2.468715 14 C 2.414991 1.432467 3.417186 2.187883 2.794777 15 H 3.384793 2.169345 4.288455 2.466982 3.649004 16 H 2.766672 2.178435 3.850706 3.086388 2.945107 6 7 8 9 10 6 H 0.000000 7 H 1.847673 0.000000 8 C 2.182395 2.182409 0.000000 9 H 2.438965 3.060184 1.104238 0.000000 10 H 3.060138 2.439842 1.103705 1.847672 0.000000 11 C 2.359406 2.374949 2.794773 3.514826 3.525760 12 H 2.442873 3.134859 2.944993 3.345044 3.879690 13 H 2.635145 2.574986 3.649013 4.366370 4.330937 14 C 3.514988 3.525608 1.940994 2.359454 2.374931 15 H 4.366547 4.330735 2.468725 2.635304 2.574859 16 H 3.345360 3.879700 2.358386 2.442769 3.134798 11 12 13 14 15 11 C 0.000000 12 H 1.105259 0.000000 13 H 1.102380 1.844308 0.000000 14 C 2.783009 2.679784 3.879007 0.000000 15 H 3.879004 3.747588 4.969959 1.102380 0.000000 16 H 2.679829 2.141483 3.747625 1.105259 1.844308 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): 4.4469227 4.0410769 2.5330625 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 142.7713468753 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000033 0.000000 0.000144 Rot= 1.000000 0.000000 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) = 0.858164275889E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=5.88D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-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=3.24D-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 0.002143355 -0.006880448 -0.005603341 2 6 0.002141840 0.006877824 -0.005605311 3 1 0.002130728 0.000927037 0.002598273 4 1 0.002129959 -0.000927873 0.002597866 5 6 0.050790638 0.019187400 0.021937707 6 1 -0.001795844 -0.001482486 -0.001397877 7 1 -0.001862215 -0.001445339 -0.000098066 8 6 0.050792639 -0.019197433 0.021930461 9 1 -0.001793514 0.001481612 -0.001397459 10 1 -0.001862609 0.001447172 -0.000098884 11 6 -0.052948560 -0.016187017 -0.017164540 12 1 0.002795367 0.001218591 0.000573302 13 1 -0.001256793 -0.000873359 -0.000844406 14 6 -0.052943933 0.016199610 -0.017157309 15 1 -0.001257278 0.000873737 -0.000843908 16 1 0.002796220 -0.001219029 0.000573493 ------------------------------------------------------------------- Cartesian Forces: Max 0.052948560 RMS 0.016968558 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 = 0.000008692 at pt 45 Maximum DWI gradient std dev = 0.003853748 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.24698 # 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 1.236411 0.677082 -0.295343 2 6 0 1.236268 -0.677323 -0.295369 3 1 0 1.861249 1.241356 -1.003291 4 1 0 1.860998 -1.241694 -1.003337 5 6 0 -1.389139 0.732354 -0.209273 6 1 0 -2.084845 1.214343 0.501870 7 1 0 -1.384471 1.214623 -1.203428 8 6 0 -1.389367 -0.732046 -0.209159 9 1 0 -2.085120 -1.213699 0.502165 10 1 0 -1.384989 -1.214486 -1.203232 11 6 0 0.257777 1.386269 0.488063 12 1 0 0.138819 1.074930 1.543283 13 1 0 0.223265 2.481586 0.358392 14 6 0 0.257487 -1.386355 0.487998 15 1 0 0.222740 -2.481653 0.358231 16 1 0 0.138631 -1.075085 1.543250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354405 0.000000 3 H 1.100008 2.138477 0.000000 4 H 2.138472 1.100009 2.483050 0.000000 5 C 2.627542 2.981169 3.384460 3.884687 0.000000 6 H 3.457592 3.904329 4.223493 4.885432 1.105461 7 H 2.825348 3.357426 3.251995 4.075120 1.104966 8 C 2.981238 2.627620 3.884773 3.384573 1.464400 9 H 3.904310 3.457655 4.885439 4.223643 2.185785 10 H 3.357682 2.825552 4.075438 3.252250 2.185900 11 C 1.440277 2.414462 2.194598 3.420641 1.904262 12 H 2.177966 2.766844 3.078880 3.849405 2.350206 13 H 2.170269 3.381166 2.464821 4.289439 2.445793 14 C 2.414474 1.440279 3.420652 2.194597 2.772452 15 H 3.381167 2.170262 4.289434 2.464803 3.640063 16 H 2.766881 2.177967 3.849439 3.078865 2.944869 6 7 8 9 10 6 H 0.000000 7 H 1.843520 0.000000 8 C 2.185791 2.185890 0.000000 9 H 2.428042 3.049049 1.105461 0.000000 10 H 3.048997 2.429109 1.104965 1.843519 0.000000 11 C 2.348963 2.363807 2.772447 3.499885 3.510425 12 H 2.459402 3.143938 2.944753 3.356732 3.886741 13 H 2.637018 2.574742 3.640072 4.359408 4.322742 14 C 3.500049 3.510276 1.904278 2.349003 2.363794 15 H 4.359584 4.322541 2.445802 2.637166 2.574621 16 H 3.357052 3.886752 2.350190 2.459297 3.143885 11 12 13 14 15 11 C 0.000000 12 H 1.106603 0.000000 13 H 1.103505 1.841135 0.000000 14 C 2.772624 2.680603 3.870263 0.000000 15 H 3.870259 3.749757 4.963239 1.103506 0.000000 16 H 2.680649 2.150015 3.749794 1.106603 1.841135 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): 4.4660035 4.0847972 2.5505675 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 142.9508416533 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000016 0.000000 0.000155 Rot= 1.000000 0.000000 0.000122 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) = 0.767626310955E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.63D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.69D-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=1.14D-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 0.001088892 -0.005671045 -0.005319635 2 6 0.001087065 0.005668674 -0.005321382 3 1 0.002283734 0.001032670 0.002940000 4 1 0.002282950 -0.001033576 0.002939636 5 6 0.055230012 0.018824119 0.024165766 6 1 -0.001443273 -0.001626108 -0.001340495 7 1 -0.001503281 -0.001595619 0.000138407 8 6 0.055232334 -0.018835189 0.024157946 9 1 -0.001440992 0.001625068 -0.001340129 10 1 -0.001503608 0.001597447 0.000137571 11 6 -0.056637428 -0.018126960 -0.019837173 12 1 0.002533846 0.001195836 0.000267030 13 1 -0.001555998 -0.001008294 -0.001012838 14 6 -0.056632513 0.018140490 -0.019829575 15 1 -0.001556373 0.001008730 -0.001012336 16 1 0.002534633 -0.001196244 0.000267207 ------------------------------------------------------------------- Cartesian Forces: Max 0.056637428 RMS 0.018278911 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 = 0.000006266 at pt 45 Maximum DWI gradient std dev = 0.002897405 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.49636 # 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 1.236570 0.675590 -0.296807 2 6 0 1.236427 -0.675832 -0.296834 3 1 0 1.869249 1.245067 -0.992874 4 1 0 1.868995 -1.245408 -0.992921 5 6 0 -1.372851 0.737621 -0.202110 6 1 0 -2.089269 1.208763 0.497675 7 1 0 -1.388912 1.209105 -1.202799 8 6 0 -1.373078 -0.737316 -0.201999 9 1 0 -2.089536 -1.208122 0.497972 10 1 0 -1.389430 -1.208962 -1.202606 11 6 0 0.241211 1.380874 0.482045 12 1 0 0.146851 1.078825 1.543966 13 1 0 0.217497 2.477988 0.354672 14 6 0 0.240923 -1.380955 0.481983 15 1 0 0.216971 -2.478054 0.354514 16 1 0 0.146666 -1.078980 1.543933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351422 0.000000 3 H 1.099589 2.138875 0.000000 4 H 2.138871 1.099589 2.490475 0.000000 5 C 2.611875 2.969032 3.375503 3.881669 0.000000 6 H 3.460734 3.904253 4.230002 4.890060 1.106765 7 H 2.828182 3.356510 3.265114 4.084439 1.106316 8 C 2.969100 2.611951 3.881753 3.375612 1.474936 9 H 3.904231 3.460791 4.890065 4.230144 2.188530 10 H 3.356766 2.828387 4.084756 3.265368 2.188710 11 C 1.447334 2.413948 2.200985 3.423823 1.867362 12 H 2.176817 2.766684 3.070806 3.847549 2.339807 13 H 2.170616 3.377760 2.462572 4.290354 2.422415 14 C 2.413960 1.447336 3.423834 2.200985 2.749657 15 H 3.377761 2.170610 4.290350 2.462555 3.630141 16 H 2.766719 2.176817 3.847581 3.070789 2.942387 6 7 8 9 10 6 H 0.000000 7 H 1.839053 0.000000 8 C 2.188537 2.188700 0.000000 9 H 2.416885 3.037512 1.106765 0.000000 10 H 3.037454 2.418067 1.106315 1.839052 0.000000 11 C 2.336879 2.350639 2.749649 3.483609 3.493464 12 H 2.472213 3.149644 2.942268 3.365361 3.890730 13 H 2.636769 2.572223 3.630150 4.350901 4.312880 14 C 3.483774 3.493317 1.867378 2.336913 2.350632 15 H 4.351075 4.312681 2.422422 2.636907 2.572107 16 H 3.365684 3.890742 2.339794 2.472107 3.149597 11 12 13 14 15 11 C 0.000000 12 H 1.108067 0.000000 13 H 1.104738 1.837680 0.000000 14 C 2.761829 2.680891 3.861114 0.000000 15 H 3.861110 3.751146 4.956042 1.104738 0.000000 16 H 2.680938 2.157805 3.751184 1.108067 1.837680 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): 4.4871078 4.1312597 2.5688569 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 143.1549983061 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000059 0.000000 0.000169 Rot= 1.000000 0.000000 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) = 0.671683012259E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=9.03D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-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=9.53D-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 -0.000014510 -0.004549231 -0.004903829 2 6 -0.000016614 0.004547118 -0.004905391 3 1 0.002360803 0.001110472 0.003223627 4 1 0.002360009 -0.001111425 0.003223298 5 6 0.058411392 0.018021633 0.025851507 6 1 -0.001019886 -0.001719283 -0.001221119 7 1 -0.001080934 -0.001701701 0.000371577 8 6 0.058414150 -0.018033492 0.025843308 9 1 -0.001017709 0.001718092 -0.001220840 10 1 -0.001081138 0.001703469 0.000370737 11 6 -0.059005654 -0.019627713 -0.022104212 12 1 0.002174432 0.001134277 -0.000050111 13 1 -0.001829303 -0.001117749 -0.001166340 14 6 -0.059000598 0.019641905 -0.022096433 15 1 -0.001829583 0.001118239 -0.001165827 16 1 0.002175145 -0.001134612 -0.000049952 ------------------------------------------------------------------- Cartesian Forces: Max 0.059005654 RMS 0.019196412 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 = 0.000004951 at pt 33 Maximum DWI gradient std dev = 0.002231997 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.74575 # 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 1.236421 0.674447 -0.298093 2 6 0 1.236277 -0.674690 -0.298121 3 1 0 1.877110 1.248860 -0.981992 4 1 0 1.876854 -1.249204 -0.982040 5 6 0 -1.356438 0.742439 -0.194814 6 1 0 -2.092074 1.203131 0.494065 7 1 0 -1.391775 1.203484 -1.201424 8 6 0 -1.356664 -0.742137 -0.194705 9 1 0 -2.092333 -1.202494 0.494362 10 1 0 -1.392294 -1.203336 -1.201234 11 6 0 0.224754 1.375319 0.475684 12 1 0 0.153335 1.082354 1.543557 13 1 0 0.211103 2.474201 0.350615 14 6 0 0.224467 -1.375397 0.475623 15 1 0 0.210576 -2.474265 0.350458 16 1 0 0.153152 -1.082511 1.543526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 H 1.099159 2.139717 0.000000 4 H 2.139713 1.099159 2.498063 0.000000 5 C 2.595805 2.956534 3.366295 3.878214 0.000000 6 H 3.462065 3.902779 4.235004 4.893385 1.108130 7 H 2.829010 3.354124 3.276556 4.092400 1.107735 8 C 2.956601 2.595879 3.878297 3.366400 1.484576 9 H 3.902755 3.462117 4.893387 4.235138 2.190724 10 H 3.354381 2.829216 4.092717 3.276809 2.190937 11 C 1.453761 2.413397 2.207055 3.426735 1.830375 12 H 2.175118 2.766179 3.062275 3.845169 2.327422 13 H 2.170533 3.374515 2.460261 4.291205 2.398683 14 C 2.413410 1.453764 3.426747 2.207055 2.726531 15 H 3.374517 2.170527 4.291202 2.460245 3.619397 16 H 2.766212 2.175118 3.845199 3.062257 2.937878 6 7 8 9 10 6 H 0.000000 7 H 1.834422 0.000000 8 C 2.190731 2.190926 0.000000 9 H 2.405626 3.025757 1.108130 0.000000 10 H 3.025692 2.406820 1.107734 1.834421 0.000000 11 C 2.323290 2.335677 2.726523 3.466174 3.475105 12 H 2.481507 3.152295 2.937758 3.371108 3.891943 13 H 2.634544 2.567639 3.619406 4.341034 4.301557 14 C 3.466339 3.474961 1.830391 2.323319 2.335673 15 H 4.341205 4.301361 2.398690 2.634673 2.567528 16 H 3.371434 3.891956 2.327411 2.481400 3.152254 11 12 13 14 15 11 C 0.000000 12 H 1.109632 0.000000 13 H 1.106061 1.834035 0.000000 14 C 2.750716 2.680687 3.851650 0.000000 15 H 3.851646 3.751839 4.948466 1.106061 0.000000 16 H 2.680735 2.164865 3.751878 1.109632 1.834036 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): 4.5100583 4.1802409 2.5878412 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 143.3816614911 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 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) = 0.572126278363E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-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=9.27D-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 -0.001071626 -0.003601348 -0.004432786 2 6 -0.001073947 0.003599483 -0.004434189 3 1 0.002379571 0.001165032 0.003456297 4 1 0.002378774 -0.001166014 0.003455998 5 6 0.060433191 0.016968072 0.027017732 6 1 -0.000580210 -0.001770920 -0.001063207 7 1 -0.000650709 -0.001772580 0.000580772 8 6 0.060436474 -0.016980512 0.027009365 9 1 -0.000578167 0.001769604 -0.001063036 10 1 -0.000650754 0.001774254 0.000579941 11 6 -0.060224697 -0.020668089 -0.023908222 12 1 0.001774734 0.001053971 -0.000347485 13 1 -0.002064056 -0.001198368 -0.001301956 14 6 -0.060219692 0.020682719 -0.023900449 15 1 -0.002064255 0.001198906 -0.001301432 16 1 0.001775370 -0.001054211 -0.000347343 ------------------------------------------------------------------- Cartesian Forces: Max 0.060436474 RMS 0.019757744 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 = 0.000004836 at pt 19 Maximum DWI gradient std dev = 0.001777984 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.99515 # 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 1.235999 0.673563 -0.299223 2 6 0 1.235855 -0.673806 -0.299251 3 1 0 1.884811 1.252725 -0.970642 4 1 0 1.884552 -1.253072 -0.970691 5 6 0 -1.339942 0.746858 -0.187410 6 1 0 -2.093409 1.197482 0.491048 7 1 0 -1.393233 1.197776 -1.199427 8 6 0 -1.340168 -0.746560 -0.187303 9 1 0 -2.093663 -1.196849 0.491346 10 1 0 -1.393752 -1.197622 -1.199239 11 6 0 0.208425 1.369650 0.469024 12 1 0 0.158401 1.085559 1.542215 13 1 0 0.204148 2.470271 0.346230 14 6 0 0.208140 -1.369724 0.468965 15 1 0 0.203620 -2.470333 0.346074 16 1 0 0.158220 -1.085716 1.542184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347368 0.000000 3 H 1.098721 2.140895 0.000000 4 H 2.140891 1.098722 2.505797 0.000000 5 C 2.579409 2.943727 3.356842 3.874354 0.000000 6 H 3.461789 3.900037 4.238611 4.895516 1.109540 7 H 2.828079 3.350409 3.286477 4.099128 1.109209 8 C 2.943792 2.579480 3.874435 3.356943 1.493418 9 H 3.900011 3.461835 4.895515 4.238739 2.192442 10 H 3.350664 2.828285 4.099443 3.286729 2.192646 11 C 1.459675 2.412793 2.212821 3.429410 1.793382 12 H 2.172983 2.765370 3.053341 3.842329 2.313299 13 H 2.170135 3.371392 2.457885 4.292007 2.374686 14 C 2.412805 1.459677 3.429422 2.212821 2.703203 15 H 3.371394 2.170130 4.292005 2.457870 3.607979 16 H 2.765403 2.172982 3.842358 3.053321 2.931606 6 7 8 9 10 6 H 0.000000 7 H 1.829741 0.000000 8 C 2.192449 2.192636 0.000000 9 H 2.394330 3.013891 1.109540 0.000000 10 H 3.013820 2.395398 1.109208 1.829741 0.000000 11 C 2.308370 2.319176 2.703193 3.447757 3.455569 12 H 2.487594 3.152263 2.931484 3.374241 3.890715 13 H 2.630538 2.561235 3.607987 4.329983 4.288962 14 C 3.447921 3.455428 1.793398 2.308393 2.319177 15 H 4.330153 4.288768 2.374693 2.630660 2.561130 16 H 3.374568 3.890729 2.313291 2.487486 3.152227 11 12 13 14 15 11 C 0.000000 12 H 1.111283 0.000000 13 H 1.107457 1.830273 0.000000 14 C 2.739374 2.680066 3.841958 0.000000 15 H 3.841954 3.751955 4.940604 1.107458 0.000000 16 H 2.680115 2.171275 3.751994 1.111283 1.830274 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): 4.5346628 4.2315022 2.6074177 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 143.6285430584 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 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) = 0.470713408312E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=8.23D-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=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-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 -0.002029470 -0.002830573 -0.003943687 2 6 -0.002031955 0.002828936 -0.003944951 3 1 0.002352936 0.001199225 0.003641539 4 1 0.002352139 -0.001200220 0.003641265 5 6 0.061219797 0.015713026 0.027622917 6 1 -0.000159772 -0.001787633 -0.000883089 7 1 -0.000247877 -0.001814446 0.000754145 8 6 0.061223701 -0.015725833 0.027614610 9 1 -0.000157881 0.001786218 -0.000883037 10 1 -0.000247748 0.001816006 0.000753330 11 6 -0.060259994 -0.021189016 -0.025164869 12 1 0.001372298 0.000968609 -0.000607584 13 1 -0.002251814 -0.001246407 -0.001418181 14 6 -0.060255267 0.021203864 -0.025157302 15 1 -0.002251949 0.001246988 -0.001417646 16 1 0.001372855 -0.000968744 -0.000607461 ------------------------------------------------------------------- Cartesian Forces: Max 0.061223701 RMS 0.019936381 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 = 0.000005353 at pt 19 Maximum DWI gradient std dev = 0.001481945 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.24456 # 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 1.235334 0.672868 -0.300221 2 6 0 1.235189 -0.673112 -0.300249 3 1 0 1.892377 1.256675 -0.958762 4 1 0 1.892115 -1.257026 -0.958812 5 6 0 -1.323399 0.750917 -0.179916 6 1 0 -2.093436 1.191813 0.488613 7 1 0 -1.393467 1.191961 -1.196915 8 6 0 -1.323623 -0.750622 -0.179812 9 1 0 -2.093684 -1.191185 0.488910 10 1 0 -1.393985 -1.191802 -1.196730 11 6 0 0.192241 1.363910 0.462100 12 1 0 0.162205 1.088505 1.540078 13 1 0 0.196665 2.466237 0.341498 14 6 0 0.191957 -1.363980 0.462044 15 1 0 0.196137 -2.466297 0.341345 16 1 0 0.162026 -1.088662 1.540047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345980 0.000000 3 H 1.098277 2.142339 0.000000 4 H 2.142334 1.098277 2.513702 0.000000 5 C 2.562748 2.930650 3.347178 3.870147 0.000000 6 H 3.460097 3.896151 4.240968 4.896578 1.110981 7 H 2.825617 3.345495 3.295098 4.104787 1.110728 8 C 2.930714 2.562817 3.870227 3.347276 1.501538 9 H 3.896124 3.460140 4.896576 4.241088 2.193724 10 H 3.345750 2.825823 4.105100 3.295347 2.193866 11 C 1.465167 2.412131 2.218290 3.431890 1.756448 12 H 2.170497 2.764307 3.044007 3.839083 2.297687 13 H 2.169518 3.368365 2.455434 4.292790 2.350487 14 C 2.412143 1.465170 3.431902 2.218290 2.679776 15 H 3.368367 2.169512 4.292788 2.455419 3.595993 16 H 2.764338 2.170495 3.839111 3.043986 2.923835 6 7 8 9 10 6 H 0.000000 7 H 1.825093 0.000000 8 C 2.193731 2.193856 0.000000 9 H 2.382998 3.001949 1.110981 0.000000 10 H 3.001872 2.383763 1.110727 1.825092 0.000000 11 C 2.292301 2.301384 2.679765 3.428511 3.435040 12 H 2.490817 3.149913 2.923712 3.375051 3.887370 13 H 2.624950 2.553236 3.596000 4.317889 4.275227 14 C 3.428674 3.434901 1.756464 2.292320 2.301388 15 H 4.318056 4.275036 2.350493 2.625065 2.553135 16 H 3.375380 3.887385 2.297681 2.490708 3.149882 11 12 13 14 15 11 C 0.000000 12 H 1.113008 0.000000 13 H 1.108913 1.826452 0.000000 14 C 2.727891 2.679128 3.832116 0.000000 15 H 3.832113 3.751630 4.932534 1.108913 0.000000 16 H 2.679178 2.177167 3.751670 1.113008 1.826452 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): 4.5607517 4.2848293 2.6274865 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 143.8936316156 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000151 0.000000 0.000225 Rot= 1.000000 0.000000 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) = 0.369451719835E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-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 -0.002853633 -0.002210032 -0.003451508 2 6 -0.002856229 0.002208600 -0.003452648 3 1 0.002289695 0.001213638 0.003778945 4 1 0.002288905 -0.001214635 0.003778695 5 6 0.060566361 0.014222566 0.027577053 6 1 0.000217265 -0.001772491 -0.000691002 7 1 0.000105262 -0.001829604 0.000883751 8 6 0.060570974 -0.014235483 0.027569052 9 1 0.000219000 0.001771005 -0.000691072 10 1 0.000105570 0.001831036 0.000882964 11 6 -0.058934524 -0.021094723 -0.025762789 12 1 0.000991435 0.000887327 -0.000819183 13 1 -0.002385792 -0.001256672 -0.001514036 14 6 -0.058930322 0.021109533 -0.025755647 15 1 -0.002385878 0.001257290 -0.001513494 16 1 0.000991911 -0.000887356 -0.000819081 ------------------------------------------------------------------- Cartesian Forces: Max 0.060570974 RMS 0.019662701 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= -0.0004860314 Current lowest Hessian eigenvalue = 0.0020902025 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006283 at pt 19 Maximum DWI gradient std dev = 0.001315415 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.49397 # 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 1.234444 0.672314 -0.301106 2 6 0 1.234298 -0.672558 -0.301134 3 1 0 1.899882 1.260745 -0.946212 4 1 0 1.899618 -1.261099 -0.946262 5 6 0 -1.306835 0.754629 -0.172343 6 1 0 -2.092300 1.186095 0.486750 7 1 0 -1.392640 1.185988 -1.193976 8 6 0 -1.307058 -0.754337 -0.172241 9 1 0 -2.092542 -1.185472 0.487046 10 1 0 -1.393157 -1.185825 -1.193794 11 6 0 0.176219 1.358144 0.454937 12 1 0 0.164907 1.091279 1.537256 13 1 0 0.188646 2.462135 0.336364 14 6 0 0.175935 -1.358209 0.454882 15 1 0 0.188119 -2.462193 0.336212 16 1 0 0.164729 -1.091437 1.537226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344872 0.000000 3 H 1.097825 2.144011 0.000000 4 H 2.144007 1.097826 2.521843 0.000000 5 C 2.545870 2.917329 3.337374 3.865676 0.000000 6 H 3.457154 3.891222 4.242225 4.896702 1.112440 7 H 2.821817 3.339485 3.302678 4.109569 1.112280 8 C 2.917391 2.545936 3.865754 3.337467 1.508966 9 H 3.891194 3.457192 4.896698 4.242339 2.194566 10 H 3.339739 2.822021 4.109879 3.302924 2.194578 11 C 1.470307 2.411415 2.223447 3.434224 1.719640 12 H 2.167721 2.763041 3.034217 3.835462 2.280809 13 H 2.168760 3.365426 2.452890 4.293603 2.326119 14 C 2.411427 1.470309 3.434236 2.223447 2.656333 15 H 3.365428 2.168755 4.293601 2.452876 3.583498 16 H 2.763072 2.167718 3.835489 3.034195 2.914805 6 7 8 9 10 6 H 0.000000 7 H 1.820539 0.000000 8 C 2.194573 2.194568 0.000000 9 H 2.371567 2.989903 1.112439 0.000000 10 H 2.989821 2.371812 1.112279 1.820539 0.000000 11 C 2.275256 2.282514 2.656320 3.408561 3.413653 12 H 2.491493 3.145561 2.914680 3.373813 3.882190 13 H 2.617941 2.543809 3.583505 4.304830 4.260410 14 C 3.408723 3.413517 1.719655 2.275272 2.282520 15 H 4.304994 4.260223 2.326123 2.618049 2.543712 16 H 3.374142 3.882206 2.280804 2.491384 3.145534 11 12 13 14 15 11 C 0.000000 12 H 1.114792 0.000000 13 H 1.110410 1.822622 0.000000 14 C 2.716353 2.677994 3.822203 0.000000 15 H 3.822200 3.751028 4.924328 1.110410 0.000000 16 H 2.678045 2.182716 3.751068 1.114792 1.822622 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): 4.5881983 4.3400535 2.6479581 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 144.1754071240 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 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) = 0.270780607403E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.59D-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 -0.003512911 -0.001706951 -0.002958963 2 6 -0.003515586 0.001705698 -0.002960006 3 1 0.002195307 0.001206087 0.003863645 4 1 0.002194528 -0.001207075 0.003863412 5 6 0.058179165 0.012419106 0.026756548 6 1 0.000532256 -0.001724581 -0.000492841 7 1 0.000393195 -0.001816145 0.000962650 8 6 0.058184548 -0.012431798 0.026749106 9 1 0.000533836 0.001723055 -0.000493030 10 1 0.000393678 0.001817440 0.000961899 11 6 -0.055981291 -0.020258928 -0.025568376 12 1 0.000648868 0.000816640 -0.000973133 13 1 -0.002458466 -0.001222056 -0.001588252 14 6 -0.055977864 0.020273371 -0.025561890 15 1 -0.002458523 0.001222705 -0.001587710 16 1 0.000649262 -0.000816569 -0.000973059 ------------------------------------------------------------------- Cartesian Forces: Max 0.058184548 RMS 0.018839714 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 = 0.000007473 at pt 19 Maximum DWI gradient std dev = 0.001271249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.74339 # 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 1.233334 0.671862 -0.301896 2 6 0 1.233187 -0.672106 -0.301925 3 1 0 1.907462 1.264990 -0.932740 4 1 0 1.907196 -1.265348 -0.932791 5 6 0 -1.290283 0.757978 -0.164691 6 1 0 -2.090117 1.180266 0.485467 7 1 0 -1.390889 1.179765 -1.190676 8 6 0 -1.290504 -0.757690 -0.164590 9 1 0 -2.090354 -1.179648 0.485763 10 1 0 -1.391404 -1.179597 -1.190496 11 6 0 0.160385 1.352403 0.447537 12 1 0 0.166656 1.094002 1.533827 13 1 0 0.180023 2.458003 0.330708 14 6 0 0.160102 -1.352465 0.447485 15 1 0 0.179494 -2.458058 0.330558 16 1 0 0.166479 -1.094159 1.533796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343968 0.000000 3 H 1.097367 2.145907 0.000000 4 H 2.145903 1.097367 2.530338 0.000000 5 C 2.528810 2.903769 3.327542 3.861048 0.000000 6 H 3.453078 3.885309 4.242538 4.896018 1.113898 7 H 2.816814 3.332429 3.309519 4.113690 1.113855 8 C 2.903830 2.528874 3.861124 3.327631 1.515668 9 H 3.885280 3.453111 4.896013 4.242646 2.194903 10 H 3.332681 2.817017 4.113997 3.309762 2.194698 11 C 1.475129 2.410651 2.228247 3.436463 1.683033 12 H 2.164690 2.761632 3.023838 3.831477 2.262862 13 H 2.167937 3.362583 2.450230 4.294519 2.301587 14 C 2.410663 1.475132 3.436475 2.228247 2.632934 15 H 3.362585 2.167932 4.294518 2.450216 3.570491 16 H 2.761662 2.164687 3.831502 3.023814 2.904724 6 7 8 9 10 6 H 0.000000 7 H 1.816143 0.000000 8 C 2.194911 2.194690 0.000000 9 H 2.359915 2.977672 1.113898 0.000000 10 H 2.977585 2.359362 1.113854 1.816143 0.000000 11 C 2.257395 2.262742 2.632921 3.388004 3.391494 12 H 2.489884 3.139462 2.904599 3.370759 3.875402 13 H 2.609616 2.533035 3.570497 4.290822 4.244476 14 C 3.388164 3.391361 1.683047 2.257406 2.262750 15 H 4.290984 4.244292 2.301590 2.609719 2.532941 16 H 3.371088 3.875419 2.262858 2.489775 3.139438 11 12 13 14 15 11 C 0.000000 12 H 1.116618 0.000000 13 H 1.111928 1.818838 0.000000 14 C 2.704868 2.676823 3.812308 0.000000 15 H 3.812305 3.750353 4.916061 1.111929 0.000000 16 H 2.676875 2.188160 3.750394 1.116618 1.818839 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): 4.6169275 4.3970592 2.6687504 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 144.4729044475 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000193 0.000000 0.000282 Rot= 1.000000 0.000000 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) = 0.177674392450E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=2.18D-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=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-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 -0.003968450 -0.001291303 -0.002461022 2 6 -0.003971151 0.001290199 -0.002461988 3 1 0.002072315 0.001170828 0.003884999 4 1 0.002071556 -0.001171795 0.003884784 5 6 0.053713383 0.010213403 0.025018892 6 1 0.000767919 -0.001638734 -0.000292137 7 1 0.000602281 -0.001767617 0.000983505 8 6 0.053719509 -0.010225429 0.025012257 9 1 0.000769341 0.001637207 -0.000292434 10 1 0.000602924 0.001768766 0.000982802 11 6 -0.051090042 -0.018534863 -0.024434414 12 1 0.000358068 0.000762227 -0.001060040 13 1 -0.002459201 -0.001133473 -0.001638463 14 6 -0.051087582 0.018548511 -0.024428814 15 1 -0.002459248 0.001134140 -0.001637930 16 1 0.000358377 -0.000762066 -0.001059997 ------------------------------------------------------------------- Cartesian Forces: Max 0.053719509 RMS 0.017356967 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 = 0.000008783 at pt 19 Maximum DWI gradient std dev = 0.001370025 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.99281 # 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 1.231995 0.671486 -0.302605 2 6 0 1.231848 -0.671731 -0.302634 3 1 0 1.915349 1.269503 -0.917907 4 1 0 1.915080 -1.269864 -0.917959 5 6 0 -1.273782 0.760900 -0.156946 6 1 0 -2.086962 1.174232 0.484820 7 1 0 -1.388316 1.173148 -1.187061 8 6 0 -1.274001 -0.760616 -0.156848 9 1 0 -2.087194 -1.173620 0.485114 10 1 0 -1.388828 -1.172976 -1.186884 11 6 0 0.144789 1.346767 0.439881 12 1 0 0.167586 1.096851 1.529829 13 1 0 0.170636 2.453892 0.324302 14 6 0 0.144507 -1.346824 0.439830 15 1 0 0.170107 -2.453945 0.324154 16 1 0 0.167411 -1.097007 1.529799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343217 0.000000 3 H 1.096902 2.148051 0.000000 4 H 2.148047 1.096902 2.539367 0.000000 5 C 2.511599 2.889954 3.317875 3.856421 0.000000 6 H 3.447937 3.878423 4.242077 4.894664 1.115334 7 H 2.810686 3.324311 3.316012 4.117420 1.115438 8 C 2.890013 2.511659 3.856494 3.317960 1.521516 9 H 3.878393 3.447967 4.894657 4.242178 2.194595 10 H 3.324561 2.810887 4.117723 3.316250 2.194056 11 C 1.479631 2.409847 2.232587 3.438665 1.646750 12 H 2.161416 2.760155 3.012623 3.827106 2.244018 13 H 2.167133 3.359871 2.447424 4.295655 2.276876 14 C 2.409859 1.479633 3.438677 2.232587 2.609633 15 H 3.359874 2.167127 4.295654 2.447411 3.556894 16 H 2.760184 2.161411 3.827130 3.012598 2.893780 6 7 8 9 10 6 H 0.000000 7 H 1.811986 0.000000 8 C 2.194603 2.194049 0.000000 9 H 2.347852 2.965117 1.115334 0.000000 10 H 2.965025 2.346124 1.115437 1.811986 0.000000 11 C 2.238862 2.242208 2.609619 3.366919 3.368598 12 H 2.486166 3.131796 2.893654 3.366081 3.867179 13 H 2.600008 2.520883 3.556900 4.275803 4.227266 14 C 3.367077 3.368468 1.646763 2.238870 2.242217 15 H 4.275961 4.227085 2.276878 2.600105 2.520792 16 H 3.366409 3.867198 2.244015 2.486056 3.131775 11 12 13 14 15 11 C 0.000000 12 H 1.118465 0.000000 13 H 1.113441 1.815176 0.000000 14 C 2.693592 2.675851 3.802561 0.000000 15 H 3.802558 3.749908 4.907836 1.113441 0.000000 16 H 2.675905 2.193858 3.749949 1.118465 1.815177 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): 4.6469150 4.4557822 2.6897733 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 144.7856427538 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 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) = 0.936663850044E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=3.96D-06 Max=2.85D-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 -0.004162526 -0.000937258 -0.001945449 2 6 -0.004165194 0.000936270 -0.001946370 3 1 0.001919923 0.001096780 0.003823756 4 1 0.001919194 -0.001097713 0.003823555 5 6 0.046814921 0.007539855 0.022219582 6 1 0.000905318 -0.001504837 -0.000092221 7 1 0.000716473 -0.001672040 0.000938364 8 6 0.046821618 -0.007550638 0.022213974 9 1 0.000906577 0.001503351 -0.000092607 10 1 0.000717249 0.001673032 0.000937721 11 6 -0.043958955 -0.015770250 -0.022213325 12 1 0.000132638 0.000730640 -0.001069233 13 1 -0.002371246 -0.000980273 -0.001660113 14 6 -0.043957545 0.015782540 -0.022208810 15 1 -0.002371304 0.000980943 -0.001659598 16 1 0.000132856 -0.000730404 -0.001069226 ------------------------------------------------------------------- Cartesian Forces: Max 0.046821618 RMS 0.015106356 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 = 0.000010061 at pt 19 Maximum DWI gradient std dev = 0.001679411 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 = 3.24222 # 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 1.230396 0.671168 -0.303235 2 6 0 1.230247 -0.671413 -0.303264 3 1 0 1.923965 1.274419 -0.900918 4 1 0 1.923692 -1.274784 -0.900971 5 6 0 -1.257416 0.763246 -0.149077 6 1 0 -2.082862 1.167847 0.484959 7 1 0 -1.385008 1.165902 -1.183155 8 6 0 -1.257632 -0.762966 -0.148981 9 1 0 -2.083088 -1.167241 0.485251 10 1 0 -1.385517 -1.165726 -1.182980 11 6 0 0.129532 1.341379 0.431899 12 1 0 0.167835 1.100155 1.525254 13 1 0 0.160183 2.449901 0.316694 14 6 0 0.129251 -1.341431 0.431849 15 1 0 0.159654 -2.449951 0.316549 16 1 0 0.167660 -1.100310 1.525223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342581 0.000000 3 H 1.096437 2.150510 0.000000 4 H 2.150506 1.096437 2.549203 0.000000 5 C 2.494284 2.875846 3.308738 3.852059 0.000000 6 H 3.441746 3.870513 4.241070 4.892823 1.116721 7 H 2.803455 3.315041 3.322760 4.121174 1.117017 8 C 2.875903 2.494340 3.852130 3.308817 1.526211 9 H 3.870483 3.441772 4.892815 4.241163 2.193373 10 H 3.315288 2.803653 4.121472 3.322993 2.192327 11 C 1.483747 2.409018 2.236263 3.440909 1.611024 12 H 2.157878 2.758741 3.000111 3.822294 2.224462 13 H 2.166462 3.357378 2.444435 4.297202 2.251963 14 C 2.409030 1.483749 3.440921 2.236262 2.586501 15 H 3.357380 2.166457 4.297202 2.444422 3.542531 16 H 2.758768 2.157872 3.822316 3.000084 2.882180 6 7 8 9 10 6 H 0.000000 7 H 1.808205 0.000000 8 C 2.193381 2.192321 0.000000 9 H 2.335089 2.952025 1.116721 0.000000 10 H 2.951927 2.331628 1.117016 1.808204 0.000000 11 C 2.219824 2.221041 2.586487 3.345402 3.344964 12 H 2.480410 3.122678 2.882054 3.359962 3.857674 13 H 2.589059 2.507153 3.542536 4.259624 4.208440 14 C 3.345556 3.344837 1.611034 2.219828 2.221051 15 H 4.259777 4.208263 2.251963 2.589150 2.507064 16 H 3.360288 3.857694 2.224459 2.480300 3.122660 11 12 13 14 15 11 C 0.000000 12 H 1.120304 0.000000 13 H 1.114914 1.811764 0.000000 14 C 2.682810 2.675512 3.793207 0.000000 15 H 3.793203 3.750238 4.899851 1.114914 0.000000 16 H 2.675566 2.200465 3.750279 1.120304 1.811764 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): 4.6781629 4.5161708 2.7108725 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 145.1132114700 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000242 0.000000 0.000387 Rot= 1.000000 0.000000 0.000264 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) = 0.227714343021E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.65D-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 -0.004000195 -0.000621396 -0.001388876 2 6 -0.004002731 0.000620485 -0.001389786 3 1 0.001731391 0.000963269 0.003645409 4 1 0.001730713 -0.000964148 0.003645215 5 6 0.037185728 0.004416429 0.018239071 6 1 0.000921507 -0.001306012 0.000100700 7 1 0.000712531 -0.001509153 0.000819905 8 6 0.037192569 -0.004425241 0.018234648 9 1 0.000922583 0.001304630 0.000100250 10 1 0.000713397 0.001509976 0.000819338 11 6 -0.034376699 -0.011835457 -0.018781358 12 1 -0.000010694 0.000731283 -0.000988999 13 1 -0.002166590 -0.000751737 -0.001644460 14 6 -0.034376262 0.011845681 -0.018778055 15 1 -0.002166676 0.000752380 -0.001643974 16 1 -0.000010572 -0.000730989 -0.000989027 ------------------------------------------------------------------- Cartesian Forces: Max 0.037192569 RMS 0.012008363 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 = 0.000011083 at pt 19 Maximum DWI gradient std dev = 0.002400784 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 = 3.49160 # 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 1.228482 0.670896 -0.303753 2 6 0 1.228332 -0.671141 -0.303783 3 1 0 1.934211 1.279936 -0.880148 4 1 0 1.933934 -1.280306 -0.880202 5 6 0 -1.241413 0.764692 -0.141012 6 1 0 -2.077786 1.160889 0.486265 7 1 0 -1.381124 1.157614 -1.178949 8 6 0 -1.241626 -0.764416 -0.140917 9 1 0 -2.078006 -1.160291 0.486555 10 1 0 -1.381627 -1.157434 -1.178778 11 6 0 0.114864 1.336573 0.423411 12 1 0 0.167606 1.104679 1.520008 13 1 0 0.148088 2.446273 0.306866 14 6 0 0.114582 -1.336621 0.423363 15 1 0 0.147558 -2.446319 0.306723 16 1 0 0.167432 -1.104832 1.519977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 H 1.096000 2.153407 0.000000 4 H 2.153404 1.096001 2.560242 0.000000 5 C 2.477027 2.861425 3.300968 3.848539 0.000000 6 H 3.434476 3.861466 4.239974 4.890865 1.118019 7 H 2.795157 3.304470 3.331020 4.125811 1.118579 8 C 2.861480 2.477078 3.848608 3.301040 1.529109 9 H 3.861436 3.434497 4.890856 4.240058 2.190728 10 H 3.304713 2.795350 4.126104 3.331245 2.188878 11 C 1.487292 2.408222 2.238861 3.443324 1.576422 12 H 2.154003 2.757696 2.985357 3.816946 2.204521 13 H 2.166119 3.355307 2.441226 4.299508 2.226886 14 C 2.408234 1.487293 3.443335 2.238860 2.563739 15 H 3.355310 2.166113 4.299508 2.441212 3.527082 16 H 2.757721 2.153995 3.816966 2.985328 2.870340 6 7 8 9 10 6 H 0.000000 7 H 1.805072 0.000000 8 C 2.190735 2.188874 0.000000 9 H 2.321180 2.938066 1.118020 0.000000 10 H 2.937963 2.315048 1.118578 1.805072 0.000000 11 C 2.200575 2.199446 2.563725 3.323702 3.320627 12 H 2.472563 3.112191 2.870213 3.352743 3.847170 13 H 2.576608 2.491341 3.527087 4.242061 4.187346 14 C 3.323851 3.320504 1.576430 2.200575 2.199456 15 H 4.242210 4.187174 2.226884 2.576693 2.491254 16 H 3.353066 3.847192 2.204517 2.472454 3.112174 11 12 13 14 15 11 C 0.000000 12 H 1.122088 0.000000 13 H 1.116298 1.808858 0.000000 14 C 2.673193 2.676824 3.784835 0.000000 15 H 3.784832 3.752605 4.892592 1.116299 0.000000 16 H 2.676878 2.209510 3.752647 1.122089 1.808858 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): 4.7105444 4.5779644 2.7316024 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 145.4532689148 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000287 0.000000 0.000488 Rot= 1.000000 0.000000 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) = -0.308174824679E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.75D-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=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-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 -0.003307646 -0.000319077 -0.000743888 2 6 -0.003309882 0.000318193 -0.000744827 3 1 0.001483828 0.000728826 0.003283695 4 1 0.001483248 -0.000729617 0.003283507 5 6 0.024750034 0.001092520 0.013050543 6 1 0.000788047 -0.001014628 0.000271671 7 1 0.000552824 -0.001243550 0.000626417 8 6 0.024756240 -0.001098517 0.013047353 9 1 0.000788892 0.001013444 0.000271193 10 1 0.000553710 0.001244191 0.000625945 11 6 -0.022424659 -0.006702251 -0.014103309 12 1 -0.000049692 0.000778770 -0.000809968 13 1 -0.001795125 -0.000442741 -0.001573771 14 6 -0.022424893 0.006709579 -0.014101202 15 1 -0.001795249 0.000443307 -0.001573333 16 1 -0.000049677 -0.000778451 -0.000810024 ------------------------------------------------------------------- Cartesian Forces: Max 0.024756240 RMS 0.008080722 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 = 0.000011338 at pt 19 Maximum DWI gradient std dev = 0.004237708 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24923 NET REACTION COORDINATE UP TO THIS POINT = 3.74084 # 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 1.226255 0.670671 -0.303936 2 6 0 1.226104 -0.670917 -0.303967 3 1 0 1.948539 1.286163 -0.851729 4 1 0 1.948257 -1.286541 -0.851785 5 6 0 -1.226709 0.764506 -0.132611 6 1 0 -2.071714 1.153115 0.489861 7 1 0 -1.377498 1.147560 -1.174326 8 6 0 -1.226917 -0.764234 -0.132518 9 1 0 -2.071927 -1.152527 0.490146 10 1 0 -1.377993 -1.147375 -1.174158 11 6 0 0.101616 1.333455 0.413899 12 1 0 0.167514 1.112944 1.513788 13 1 0 0.133310 2.443838 0.291860 14 6 0 0.101334 -1.333498 0.413853 15 1 0 0.132779 -2.443879 0.291721 16 1 0 0.167339 -1.113094 1.513757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341588 0.000000 3 H 1.095720 2.156877 0.000000 4 H 2.156873 1.095720 2.572704 0.000000 5 C 2.460729 2.847120 3.297190 3.847650 0.000000 6 H 3.426290 3.851344 4.240283 4.890000 1.119161 7 H 2.786490 3.292890 3.344518 4.133948 1.120106 8 C 2.847172 2.460775 3.847715 3.297254 1.528739 9 H 3.851314 3.426305 4.889988 4.240356 2.185688 10 H 3.293127 2.786676 4.134233 3.344732 2.182429 11 C 1.489759 2.407760 2.239459 3.446218 1.544934 12 H 2.149572 2.758080 2.966096 3.811103 2.185382 13 H 2.166477 3.354237 2.437840 4.303218 2.202267 14 C 2.407771 1.489760 3.446228 2.239458 2.542428 15 H 3.354239 2.166471 4.303217 2.437827 3.510271 16 H 2.758102 2.149563 3.811119 2.966065 2.859943 6 7 8 9 10 6 H 0.000000 7 H 1.803187 0.000000 8 C 2.185694 2.182428 0.000000 9 H 2.305641 2.922857 1.119162 0.000000 10 H 2.922749 2.294935 1.120105 1.803186 0.000000 11 C 2.182121 2.178255 2.542414 3.303060 3.296314 12 H 2.462555 3.100680 2.859817 3.345936 3.837015 13 H 2.562674 2.472362 3.510276 4.223295 4.162938 14 C 3.303204 3.296195 1.544938 2.182116 2.178262 15 H 4.223436 4.162771 2.202263 2.562751 2.472278 16 H 3.346255 3.837038 2.185378 2.462447 3.100664 11 12 13 14 15 11 C 0.000000 12 H 1.123709 0.000000 13 H 1.117519 1.807086 0.000000 14 C 2.666953 2.683154 3.779441 0.000000 15 H 3.779438 3.761070 4.887717 1.117520 0.000000 16 H 2.683208 2.226038 3.761111 1.123710 1.807085 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): 4.7425738 4.6389924 2.7499023 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 145.7878698667 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000382 0.000000 0.000668 Rot= 1.000000 0.000000 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) = -0.638317618464E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.63D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 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 -0.001739186 -0.000001233 0.000096023 2 6 -0.001740793 0.000000318 0.000095058 3 1 0.001093446 0.000302332 0.002600610 4 1 0.001093053 -0.000302959 0.002600411 5 6 0.010400081 -0.001471100 0.007016632 6 1 0.000479956 -0.000590889 0.000384186 7 1 0.000179800 -0.000812511 0.000382233 8 6 0.010404433 0.001468602 0.007014561 9 1 0.000480473 0.000590053 0.000383729 10 1 0.000180582 0.000812961 0.000381888 11 6 -0.009283241 -0.000805703 -0.008524329 12 1 0.000034266 0.000888952 -0.000545874 13 1 -0.001166597 -0.000084536 -0.001408191 14 6 -0.009283695 0.000809429 -0.008523183 15 1 -0.001166740 0.000084936 -0.001407817 16 1 0.000034163 -0.000888653 -0.000545936 ------------------------------------------------------------------- Cartesian Forces: Max 0.010404433 RMS 0.003742588 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 = 0.000009386 at pt 33 Maximum DWI gradient std dev = 0.010526877 at pt 37 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 = 0.24806 NET REACTION COORDINATE UP TO THIS POINT = 3.98889 # 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 1.225109 0.670521 -0.302216 2 6 0 1.224956 -0.670769 -0.302248 3 1 0 1.971993 1.290390 -0.811233 4 1 0 1.971704 -1.290779 -0.811293 5 6 0 -1.218611 0.762058 -0.124307 6 1 0 -2.065942 1.146204 0.499095 7 1 0 -1.380242 1.136809 -1.168730 8 6 0 -1.218814 -0.761787 -0.124218 9 1 0 -2.066148 -1.145629 0.499370 10 1 0 -1.380723 -1.136616 -1.168569 11 6 0 0.093562 1.336380 0.402287 12 1 0 0.169861 1.134212 1.506074 13 1 0 0.117588 2.445886 0.263192 14 6 0 0.093278 -1.336420 0.402242 15 1 0 0.117055 -2.445921 0.263061 16 1 0 0.169683 -1.134356 1.506041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341290 0.000000 3 H 1.095980 2.159462 0.000000 4 H 2.159459 1.095980 2.581169 0.000000 5 C 2.451897 2.838252 3.306199 3.855412 0.000000 6 H 3.420437 3.843638 4.247667 4.894752 1.119897 7 H 2.784982 3.287124 3.374740 4.154093 1.121330 8 C 2.838301 2.451936 3.855473 3.306253 1.523845 9 H 3.843607 3.420446 4.894737 4.247724 2.178661 10 H 3.287350 2.785154 4.154365 3.374934 2.172953 11 C 1.489997 2.409372 2.236795 3.449951 1.526088 12 H 2.144404 2.764274 2.939725 3.807546 2.173590 13 H 2.167535 3.355521 2.434826 4.307544 2.184230 14 C 2.409380 1.489997 3.449960 2.236791 2.530201 15 H 3.355523 2.167529 4.307543 2.434813 3.496453 16 H 2.764290 2.144394 3.807555 2.939692 2.860382 6 7 8 9 10 6 H 0.000000 7 H 1.803306 0.000000 8 C 2.178664 2.172955 0.000000 9 H 2.291833 2.909045 1.119898 0.000000 10 H 2.908934 2.273424 1.121329 1.803305 0.000000 11 C 2.170022 2.163335 2.530187 3.291526 3.279758 12 H 2.452135 3.091504 2.860259 3.348263 3.835972 13 H 2.551985 2.451037 3.496459 4.209924 4.138743 14 C 3.291662 3.279645 1.526089 2.170013 2.163341 15 H 4.210053 4.138584 2.184224 2.552054 2.450955 16 H 3.348570 3.835995 2.173586 2.452031 3.091489 11 12 13 14 15 11 C 0.000000 12 H 1.124739 0.000000 13 H 1.118449 1.807754 0.000000 14 C 2.672800 2.707089 3.784939 0.000000 15 H 3.784936 3.790148 4.891807 1.118449 0.000000 16 H 2.707140 2.268568 3.790188 1.124740 1.807753 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): 4.7610101 4.6802770 2.7536271 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 145.9773762985 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000544 0.000000 0.000816 Rot= 1.000000 0.000000 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) = -0.788636815651E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-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 0.000621365 0.000263553 0.001174297 2 6 0.000620713 -0.000264454 0.001173549 3 1 0.000410876 -0.000292849 0.001512731 4 1 0.000410834 0.000292504 0.001512526 5 6 0.000405745 -0.000969342 0.002607278 6 1 0.000139748 -0.000138028 0.000391409 7 1 -0.000306786 -0.000266464 0.000223817 8 6 0.000407521 0.000969273 0.002605920 9 1 0.000139885 0.000137657 0.000391024 10 1 -0.000306278 0.000266746 0.000223608 11 6 -0.001023147 0.002907280 -0.004440238 12 1 0.000113846 0.000974998 -0.000364637 13 1 -0.000362081 0.000064637 -0.001103704 14 6 -0.001023720 -0.002906246 -0.004439525 15 1 -0.000362164 -0.000064509 -0.001103412 16 1 0.000113642 -0.000974756 -0.000364643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440238 RMS 0.001359237 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 = 0.000002268 at pt 32 Maximum DWI gradient std dev = 0.033241530 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23864 NET REACTION COORDINATE UP TO THIS POINT = 4.22753 # 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 1.227626 0.670369 -0.296952 2 6 0 1.227472 -0.670619 -0.296986 3 1 0 1.993708 1.287859 -0.779511 4 1 0 1.993416 -1.288257 -0.779576 5 6 0 -1.219968 0.760876 -0.117968 6 1 0 -2.062403 1.143792 0.513416 7 1 0 -1.395124 1.131922 -1.162031 8 6 0 -1.220167 -0.760605 -0.117882 9 1 0 -2.062606 -1.143226 0.513678 10 1 0 -1.395590 -1.131719 -1.161875 11 6 0 0.091834 1.345114 0.390075 12 1 0 0.172968 1.167100 1.497933 13 1 0 0.110852 2.451855 0.225877 14 6 0 0.091549 -1.345152 0.390032 15 1 0 0.110315 -2.451886 0.225755 16 1 0 0.172782 -1.167237 1.497899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340988 0.000000 3 H 1.095919 2.157680 0.000000 4 H 2.157678 1.095919 2.576115 0.000000 5 C 2.455798 2.840983 3.323110 3.868140 0.000000 6 H 3.421275 3.843451 4.259631 4.902689 1.120254 7 H 2.800037 3.297797 3.413916 4.181595 1.121794 8 C 2.841028 2.455832 3.868197 3.323156 1.521481 9 H 3.843419 3.421279 4.902672 4.259678 2.175918 10 H 3.298011 2.800196 4.181854 3.414091 2.168525 11 C 1.489064 2.413485 2.233458 3.452353 1.523242 12 H 2.140247 2.776855 2.918292 3.811805 2.171733 13 H 2.166617 3.357093 2.431222 4.306207 2.179156 14 C 2.413491 1.489063 3.452359 2.233454 2.532487 15 H 3.357094 2.166612 4.306207 2.431212 3.494229 16 H 2.776866 2.140237 3.811806 2.918261 2.875482 6 7 8 9 10 6 H 0.000000 7 H 1.803476 0.000000 8 C 2.175920 2.168528 0.000000 9 H 2.287017 2.903416 1.120255 0.000000 10 H 2.903307 2.263641 1.121793 1.803475 0.000000 11 C 2.167137 2.159983 2.532474 3.293740 3.279586 12 H 2.442683 3.087969 2.875366 3.362165 3.849613 13 H 2.552792 2.436488 3.494236 4.210861 4.127618 14 C 3.293869 3.279479 1.523243 2.167129 2.159988 15 H 4.210980 4.127465 2.179151 2.552857 2.436412 16 H 3.362457 3.849635 2.171729 2.442586 3.087952 11 12 13 14 15 11 C 0.000000 12 H 1.124998 0.000000 13 H 1.119016 1.809027 0.000000 14 C 2.690266 2.746904 3.800603 0.000000 15 H 3.800599 3.836590 4.903741 1.119017 0.000000 16 H 2.746951 2.334337 3.836627 1.124999 1.809026 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): 4.7545862 4.6841211 2.7368424 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 145.9140360394 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000277 0.000000 0.000306 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.873709697962E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-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 0.001096365 0.000126847 0.001666848 2 6 0.001096191 -0.000127518 0.001666599 3 1 0.000230009 -0.000239279 0.000744395 4 1 0.000230058 0.000239088 0.000744286 5 6 -0.000682544 -0.000071868 0.001651428 6 1 0.000111204 -0.000046958 0.000345983 7 1 -0.000406933 -0.000084085 0.000221424 8 6 -0.000681662 0.000071979 0.001650334 9 1 0.000111208 0.000046744 0.000345684 10 1 -0.000406604 0.000084292 0.000221238 11 6 -0.000284618 0.002620883 -0.003409016 12 1 0.000034581 0.000864990 -0.000360241 13 1 -0.000098151 -0.000061204 -0.000860227 14 6 -0.000285290 -0.002620309 -0.003408522 15 1 -0.000098170 0.000061190 -0.000860031 16 1 0.000034355 -0.000864792 -0.000360183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409016 RMS 0.001088047 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 = 0.000000951 at pt 46 Maximum DWI gradient std dev = 0.031975748 at pt 35 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 = 0.24678 NET REACTION COORDINATE UP TO THIS POINT = 4.47431 # 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 1.231387 0.670153 -0.290204 2 6 0 1.231233 -0.670406 -0.290238 3 1 0 2.010892 1.284096 -0.755866 4 1 0 2.010599 -1.284501 -0.755932 5 6 0 -1.222707 0.760559 -0.112142 6 1 0 -2.058339 1.142006 0.529724 7 1 0 -1.413985 1.129459 -1.154384 8 6 0 -1.222903 -0.760288 -0.112061 9 1 0 -2.058540 -1.141447 0.529972 10 1 0 -1.414437 -1.129246 -1.154234 11 6 0 0.090796 1.354196 0.377505 12 1 0 0.174268 1.202552 1.489240 13 1 0 0.107355 2.457197 0.186932 14 6 0 0.090508 -1.354231 0.377464 15 1 0 0.106816 -2.457225 0.186818 16 1 0 0.174072 -1.202683 1.489205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340559 0.000000 3 H 1.096082 2.155169 0.000000 4 H 2.155168 1.096082 2.568597 0.000000 5 C 2.462205 2.846260 3.338357 3.879562 0.000000 6 H 3.423043 3.844276 4.269845 4.908880 1.120614 7 H 2.820596 3.314127 3.451451 4.208769 1.122026 8 C 2.846302 2.462236 3.879616 3.338398 1.520848 9 H 3.844243 3.423044 4.908861 4.269884 2.174524 10 H 3.314328 2.820743 4.209014 3.451612 2.166583 11 C 1.488186 2.417744 2.230743 3.454424 1.522317 12 H 2.137140 2.791359 2.901782 3.820778 2.170557 13 H 2.164401 3.357483 2.426621 4.302515 2.176486 14 C 2.417750 1.488185 3.454429 2.230739 2.537043 15 H 3.357484 2.164397 4.302515 2.426613 3.494444 16 H 2.791366 2.137130 3.820775 2.901753 2.893030 6 7 8 9 10 6 H 0.000000 7 H 1.803211 0.000000 8 C 2.174526 2.166586 0.000000 9 H 2.283453 2.899917 1.120615 0.000000 10 H 2.899812 2.258705 1.122026 1.803210 0.000000 11 C 2.164943 2.159064 2.537030 3.297139 3.283206 12 H 2.430817 3.084905 2.892920 3.376382 3.866422 13 H 2.556847 2.424149 3.494452 4.214145 4.120335 14 C 3.297261 3.283104 1.522317 2.164935 2.159069 15 H 4.214254 4.120188 2.176481 2.556910 2.424079 16 H 3.376659 3.866442 2.170554 2.430727 3.084887 11 12 13 14 15 11 C 0.000000 12 H 1.125130 0.000000 13 H 1.119466 1.809591 0.000000 14 C 2.708427 2.789301 3.816225 0.000000 15 H 3.816221 3.885205 4.914422 1.119467 0.000000 16 H 2.789344 2.405234 3.885240 1.125131 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): 4.7438865 4.6810481 2.7171669 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 145.8080761794 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000005 0.000000 -0.000012 Rot= 1.000000 0.000000 -0.000107 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) = -0.940772010898E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-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 0.000855229 0.000066767 0.001508752 2 6 0.000855232 -0.000067236 0.001508838 3 1 0.000186033 -0.000134734 0.000470295 4 1 0.000186070 0.000134619 0.000470283 5 6 -0.000585428 0.000009119 0.001235358 6 1 0.000119770 -0.000046003 0.000271005 7 1 -0.000338530 -0.000056981 0.000215424 8 6 -0.000584842 -0.000008996 0.001234473 9 1 0.000119738 0.000045831 0.000270787 10 1 -0.000338291 0.000057140 0.000215246 11 6 -0.000181547 0.002032159 -0.002669961 12 1 0.000002646 0.000713469 -0.000353929 13 1 -0.000058207 -0.000128643 -0.000676597 14 6 -0.000182109 -0.002031788 -0.002669635 15 1 -0.000058200 0.000128610 -0.000676474 16 1 0.000002436 -0.000713330 -0.000353867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669961 RMS 0.000861427 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 = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031250218 at pt 36 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.72365 # 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 1.235160 0.669925 -0.283079 2 6 0 1.235006 -0.670180 -0.283112 3 1 0 2.026377 1.280467 -0.734054 4 1 0 2.026085 -1.280879 -0.734119 5 6 0 -1.225385 0.760304 -0.106408 6 1 0 -2.053749 1.140103 0.546364 7 1 0 -1.433255 1.127390 -1.146301 8 6 0 -1.225579 -0.760033 -0.106330 9 1 0 -2.053948 -1.139552 0.546598 10 1 0 -1.433696 -1.127168 -1.146157 11 6 0 0.089831 1.363165 0.364855 12 1 0 0.175026 1.239305 1.479994 13 1 0 0.104252 2.461626 0.147176 14 6 0 0.089540 -1.363199 0.364815 15 1 0 0.103711 -2.461650 0.147067 16 1 0 0.174819 -1.239431 1.479959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340106 0.000000 3 H 1.096433 2.152822 0.000000 4 H 2.152821 1.096433 2.561346 0.000000 5 C 2.468535 2.851497 3.352383 3.890053 0.000000 6 H 3.424319 3.844615 4.278621 4.913841 1.120957 7 H 2.841631 3.331062 3.487469 4.235173 1.122203 8 C 2.851536 2.468563 3.890103 3.352419 1.520338 9 H 3.844581 3.424317 4.913819 4.278654 2.173106 10 H 3.331252 2.841769 4.235403 3.487618 2.164953 11 C 1.487339 2.421937 2.228150 3.456558 1.521619 12 H 2.134597 2.806820 2.886383 3.831455 2.169623 13 H 2.162004 3.357374 2.422038 4.298426 2.174106 14 C 2.421942 1.487339 3.456562 2.228147 2.541721 15 H 3.357375 2.162001 4.298425 2.422030 3.494529 16 H 2.806825 2.134588 3.831450 2.886355 2.911370 6 7 8 9 10 6 H 0.000000 7 H 1.802856 0.000000 8 C 2.173107 2.164957 0.000000 9 H 2.279656 2.896583 1.120958 0.000000 10 H 2.896483 2.254558 1.122203 1.802855 0.000000 11 C 2.162784 2.158466 2.541710 3.300366 3.287255 12 H 2.418459 3.081643 2.911267 3.390947 3.883922 13 H 2.561785 2.411887 3.494539 4.217328 4.113081 14 C 3.300480 3.287159 1.521619 2.162777 2.158470 15 H 4.217427 4.112940 2.174102 2.561847 2.411822 16 H 3.391209 3.883940 2.169620 2.418376 3.081624 11 12 13 14 15 11 C 0.000000 12 H 1.125227 0.000000 13 H 1.119914 1.809829 0.000000 14 C 2.726364 2.832660 3.831040 0.000000 15 H 3.831035 3.934317 4.923276 1.119915 0.000000 16 H 2.832700 2.478737 3.934351 1.125228 1.809828 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): 4.7323554 4.6779371 2.6979532 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 145.7007711860 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000066 0.000000 -0.000116 Rot= 1.000000 0.000000 -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) = -0.993336076849E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.27D-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 0.000600282 0.000068899 0.001201363 2 6 0.000600348 -0.000069231 0.001201579 3 1 0.000119683 -0.000100200 0.000351862 4 1 0.000119716 0.000100133 0.000351901 5 6 -0.000407357 0.000032473 0.000942611 6 1 0.000109879 -0.000039749 0.000195490 7 1 -0.000250387 -0.000047563 0.000190764 8 6 -0.000406942 -0.000032350 0.000941929 9 1 0.000109833 0.000039613 0.000195337 10 1 -0.000250212 0.000047680 0.000190605 11 6 -0.000125062 0.001567118 -0.002024520 12 1 -0.000005604 0.000571930 -0.000346544 13 1 -0.000041465 -0.000175982 -0.000510829 14 6 -0.000125490 -0.001566878 -0.002024303 15 1 -0.000041439 0.000175950 -0.000510755 16 1 -0.000005784 -0.000571842 -0.000346490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024520 RMS 0.000660645 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 = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041372318 at pt 48 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 4.97308 # 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 1.238656 0.669699 -0.275849 2 6 0 1.238503 -0.669956 -0.275880 3 1 0 2.040828 1.276929 -0.712650 4 1 0 2.040537 -1.277347 -0.712712 5 6 0 -1.227805 0.760073 -0.100679 6 1 0 -2.048871 1.138226 0.562719 7 1 0 -1.452007 1.125325 -1.138014 8 6 0 -1.227996 -0.759802 -0.100606 9 1 0 -2.049070 -1.137682 0.562939 10 1 0 -1.452435 -1.125093 -1.137875 11 6 0 0.088898 1.372093 0.352232 12 1 0 0.175700 1.277097 1.470152 13 1 0 0.101280 2.465206 0.106978 14 6 0 0.088605 -1.372125 0.352194 15 1 0 0.100736 -2.465228 0.106874 16 1 0 0.175481 -1.277220 1.470116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339655 0.000000 3 H 1.096815 2.150547 0.000000 4 H 2.150546 1.096815 2.554276 0.000000 5 C 2.474325 2.856283 3.365354 3.899708 0.000000 6 H 3.424989 3.844424 4.286192 4.917822 1.121270 7 H 2.861921 3.347410 3.521904 4.260467 1.122381 8 C 2.856318 2.474350 3.899754 3.365387 1.519875 9 H 3.844390 3.424985 4.917798 4.286219 2.171714 10 H 3.347587 2.862050 4.260682 3.522044 2.163351 11 C 1.486535 2.426124 2.225547 3.458689 1.520988 12 H 2.132446 2.822976 2.871119 3.842876 2.169020 13 H 2.159636 3.356948 2.417776 4.294102 2.171881 14 C 2.426129 1.486534 3.458692 2.225544 2.546429 15 H 3.356949 2.159633 4.294102 2.417769 3.494376 16 H 2.822982 2.132437 3.842872 2.871092 2.930387 6 7 8 9 10 6 H 0.000000 7 H 1.802472 0.000000 8 C 2.171715 2.163354 0.000000 9 H 2.275908 2.893256 1.121270 0.000000 10 H 2.893159 2.250419 1.122381 1.802471 0.000000 11 C 2.160800 2.157803 2.546418 3.303676 3.291210 12 H 2.406540 3.078147 2.930290 3.406434 3.901685 13 H 2.567436 2.399580 3.494387 4.220510 4.105355 14 C 3.303784 3.291119 1.520988 2.160794 2.157808 15 H 4.220602 4.105219 2.171878 2.567496 2.399520 16 H 3.406683 3.901702 2.169017 2.406463 3.078127 11 12 13 14 15 11 C 0.000000 12 H 1.125301 0.000000 13 H 1.120357 1.809802 0.000000 14 C 2.744218 2.876768 3.845180 0.000000 15 H 3.845175 3.983609 4.930434 1.120358 0.000000 16 H 2.876807 2.554317 3.983642 1.125302 1.809801 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): 4.7198970 4.6759213 2.6795372 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 145.5964204098 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 -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) = -0.103320033161E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=9.66D-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=4.76D-07 Max=3.70D-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 0.000392900 0.000079270 0.000912197 2 6 0.000392980 -0.000079502 0.000912433 3 1 0.000060455 -0.000081442 0.000267134 4 1 0.000060477 0.000081411 0.000267185 5 6 -0.000256662 0.000048969 0.000701867 6 1 0.000094708 -0.000031973 0.000132879 7 1 -0.000173868 -0.000040052 0.000162108 8 6 -0.000256374 -0.000048856 0.000701373 9 1 0.000094657 0.000031868 0.000132780 10 1 -0.000173744 0.000040130 0.000161970 11 6 -0.000078623 0.001184567 -0.001473198 12 1 -0.000010401 0.000442305 -0.000338229 13 1 -0.000028535 -0.000209718 -0.000364650 14 6 -0.000078930 -0.001184424 -0.001473057 15 1 -0.000028494 0.000209694 -0.000364604 16 1 -0.000010545 -0.000442247 -0.000338188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473198 RMS 0.000491089 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.056973818 at pt 48 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.22252 # 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 1.241847 0.669478 -0.268544 2 6 0 1.241694 -0.669736 -0.268573 3 1 0 2.054392 1.273449 -0.691435 4 1 0 2.054103 -1.273872 -0.691492 5 6 0 -1.229952 0.759869 -0.094937 6 1 0 -2.043752 1.136403 0.578741 7 1 0 -1.470149 1.123211 -1.129565 8 6 0 -1.230141 -0.759597 -0.094867 9 1 0 -2.043950 -1.135866 0.578948 10 1 0 -1.470566 -1.122969 -1.129431 11 6 0 0.087996 1.380990 0.339637 12 1 0 0.176335 1.315763 1.459628 13 1 0 0.098427 2.467930 0.066444 14 6 0 0.087700 -1.381021 0.339599 15 1 0 0.097881 -2.467948 0.066344 16 1 0 0.176104 -1.315883 1.459592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339214 0.000000 3 H 1.097200 2.148316 0.000000 4 H 2.148315 1.097201 2.547322 0.000000 5 C 2.479536 2.860587 3.377349 3.908581 0.000000 6 H 3.425065 3.843727 4.292657 4.920908 1.121556 7 H 2.881346 3.363044 3.554845 4.284655 1.122572 8 C 2.860619 2.479560 3.908622 3.377381 1.519466 9 H 3.843691 3.425058 4.920881 4.292680 2.170374 10 H 3.363209 2.881467 4.284856 3.554976 2.161748 11 C 1.485767 2.430312 2.222923 3.460794 1.520405 12 H 2.130628 2.839696 2.855864 3.854807 2.168717 13 H 2.157326 3.356225 2.413910 4.289548 2.169817 14 C 2.430316 1.485767 3.460798 2.222920 2.551165 15 H 3.356225 2.157323 4.289547 2.413905 3.493989 16 H 2.839703 2.130620 3.854805 2.855837 2.949966 6 7 8 9 10 6 H 0.000000 7 H 1.802082 0.000000 8 C 2.170375 2.161751 0.000000 9 H 2.272269 2.889929 1.121557 0.000000 10 H 2.889836 2.246180 1.122571 1.802081 0.000000 11 C 2.159014 2.157040 2.551155 3.307117 3.295009 12 H 2.395187 3.074395 2.949873 3.422827 3.919557 13 H 2.573780 2.387287 3.494001 4.223716 4.097123 14 C 3.307219 3.294923 1.520406 2.159009 2.157044 15 H 4.223800 4.096992 2.169815 2.573839 2.387232 16 H 3.423063 3.919574 2.168714 2.395115 3.074375 11 12 13 14 15 11 C 0.000000 12 H 1.125361 0.000000 13 H 1.120795 1.809563 0.000000 14 C 2.762011 2.921466 3.858646 0.000000 15 H 3.858641 4.032848 4.935878 1.120796 0.000000 16 H 2.921503 2.631645 4.032881 1.125362 1.809562 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): 4.7065490 4.6751007 2.6619163 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 145.4954520503 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 -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) = -0.106222753414E-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=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=1.67D-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=4.72D-07 Max=3.69D-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=3.20D-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 0.000236031 0.000089341 0.000660849 2 6 0.000236088 -0.000089497 0.000661031 3 1 0.000013782 -0.000066869 0.000197719 4 1 0.000013792 0.000066862 0.000197763 5 6 -0.000144460 0.000061553 0.000497737 6 1 0.000080092 -0.000025355 0.000082171 7 1 -0.000112025 -0.000033115 0.000136112 8 6 -0.000144278 -0.000061463 0.000497417 9 1 0.000080042 0.000025277 0.000082117 10 1 -0.000111945 0.000033161 0.000136000 11 6 -0.000040885 0.000857257 -0.001008231 12 1 -0.000014634 0.000323280 -0.000329915 13 1 -0.000017913 -0.000235004 -0.000236382 14 6 -0.000041085 -0.000857175 -0.001008148 15 1 -0.000017861 0.000234984 -0.000236353 16 1 -0.000014741 -0.000323238 -0.000329885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008231 RMS 0.000350023 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 = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081650058 at pt 48 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.47196 # 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 1.244784 0.669262 -0.261163 2 6 0 1.244632 -0.669522 -0.261190 3 1 0 2.067204 1.270045 -0.670279 4 1 0 2.066918 -1.270473 -0.670332 5 6 0 -1.231874 0.759690 -0.089174 6 1 0 -2.038380 1.134628 0.594533 7 1 0 -1.487819 1.121072 -1.120925 8 6 0 -1.232061 -0.759417 -0.089108 9 1 0 -2.038577 -1.134097 0.594729 10 1 0 -1.488225 -1.120821 -1.120797 11 6 0 0.087119 1.389787 0.327037 12 1 0 0.176913 1.355007 1.448324 13 1 0 0.095700 2.469722 0.025692 14 6 0 0.086820 -1.389818 0.327001 15 1 0 0.095153 -2.469738 0.025594 16 1 0 0.176669 -1.355125 1.448287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338784 0.000000 3 H 1.097584 2.146136 0.000000 4 H 2.146135 1.097585 2.540518 0.000000 5 C 2.484269 2.864493 3.388519 3.916802 0.000000 6 H 3.424609 3.842576 4.298129 4.923197 1.121822 7 H 2.900075 3.378115 3.586566 4.307978 1.122771 8 C 2.864522 2.484291 3.916839 3.388549 1.519107 9 H 3.842540 3.424601 4.923168 4.298147 2.169083 10 H 3.378270 2.900190 4.308165 3.586691 2.160158 11 C 1.485034 2.434462 2.220296 3.462851 1.519867 12 H 2.129071 2.856778 2.840581 3.867036 2.168636 13 H 2.155072 3.355176 2.410483 4.284765 2.167916 14 C 2.434466 1.485033 3.462854 2.220293 2.555884 15 H 3.355175 2.155069 4.284764 2.410478 3.493333 16 H 2.856787 2.129063 3.867035 2.840555 2.969886 6 7 8 9 10 6 H 0.000000 7 H 1.801693 0.000000 8 C 2.169083 2.160162 0.000000 9 H 2.268724 2.886623 1.121822 0.000000 10 H 2.886533 2.241893 1.122771 1.801691 0.000000 11 C 2.157407 2.156207 2.555874 3.310624 3.298649 12 H 2.384334 3.070358 2.969797 3.439863 3.937359 13 H 2.580767 2.375104 3.493347 4.226873 4.088430 14 C 3.310721 3.298567 1.519868 2.157403 2.156211 15 H 4.226950 4.088303 2.167914 2.580825 2.375053 16 H 3.440089 3.937375 2.168634 2.384268 3.070336 11 12 13 14 15 11 C 0.000000 12 H 1.125415 0.000000 13 H 1.121223 1.809163 0.000000 14 C 2.779605 2.966403 3.871294 0.000000 15 H 3.871288 4.081607 4.939460 1.121224 0.000000 16 H 2.966440 2.710132 4.081640 1.125416 1.809161 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): 4.6926600 4.6752116 2.6450525 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 145.3980676685 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000162 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) = -0.108202867551E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.67D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-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 0.000120663 0.000098182 0.000443394 2 6 0.000120688 -0.000098273 0.000443496 3 1 -0.000022530 -0.000054957 0.000140078 4 1 -0.000022528 0.000054967 0.000140109 5 6 -0.000064928 0.000070976 0.000323533 6 1 0.000067171 -0.000020089 0.000040548 7 1 -0.000062335 -0.000026896 0.000113888 8 6 -0.000064833 -0.000070914 0.000323367 9 1 0.000067128 0.000020036 0.000040532 10 1 -0.000062292 0.000026915 0.000113804 11 6 -0.000010554 0.000576088 -0.000617166 12 1 -0.000018261 0.000214594 -0.000319776 13 1 -0.000009224 -0.000252321 -0.000124469 14 6 -0.000010668 -0.000576049 -0.000617131 15 1 -0.000009165 0.000252304 -0.000124450 16 1 -0.000018333 -0.000214563 -0.000319755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617166 RMS 0.000234761 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 = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124029590 at pt 72 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.72140 # 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 1.247540 0.669052 -0.253701 2 6 0 1.247389 -0.669314 -0.253727 3 1 0 2.079407 1.266748 -0.649030 4 1 0 2.079122 -1.267180 -0.649079 5 6 0 -1.233635 0.759532 -0.083382 6 1 0 -2.032732 1.132893 0.610223 7 1 0 -1.505194 1.118947 -1.112045 8 6 0 -1.233820 -0.759259 -0.083318 9 1 0 -2.032927 -1.132366 0.610412 10 1 0 -1.505594 -1.118690 -1.111920 11 6 0 0.086259 1.398395 0.314389 12 1 0 0.177407 1.394498 1.436155 13 1 0 0.093102 2.470503 -0.015169 14 6 0 0.085958 -1.398425 0.314353 15 1 0 0.092555 -2.470517 -0.015266 16 1 0 0.177153 -1.394615 1.436116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338366 0.000000 3 H 1.097965 2.144027 0.000000 4 H 2.144026 1.097965 2.533928 0.000000 5 C 2.488659 2.868117 3.399039 3.924530 0.000000 6 H 3.423697 3.841036 4.302710 4.924788 1.122070 7 H 2.918339 3.392831 3.617401 4.330735 1.122975 8 C 2.868144 2.488680 3.924564 3.399067 1.518791 9 H 3.840998 3.423687 4.924757 4.302725 2.167833 10 H 3.392979 2.918450 4.330913 3.617521 2.158603 11 C 1.484332 2.438524 2.217689 3.464833 1.519370 12 H 2.127691 2.874001 2.825228 3.879337 2.168689 13 H 2.152870 3.353765 2.407532 4.279766 2.166173 14 C 2.438528 1.484332 3.464836 2.217686 2.560526 15 H 3.353764 2.152868 4.279765 2.407528 3.492368 16 H 2.874011 2.127684 3.879338 2.825202 2.989907 6 7 8 9 10 6 H 0.000000 7 H 1.801305 0.000000 8 C 2.167833 2.158607 0.000000 9 H 2.265259 2.883362 1.122071 0.000000 10 H 2.883275 2.237637 1.122975 1.801303 0.000000 11 C 2.155952 2.155349 2.560517 3.314111 3.302130 12 H 2.373882 3.066007 2.989821 3.457235 3.954906 13 H 2.588337 2.363132 3.492382 4.229897 4.079338 14 C 3.314205 3.302051 1.519371 2.155948 2.155352 15 H 4.229969 4.079213 2.166172 2.588395 2.363084 16 H 3.457454 3.954923 2.168686 2.373819 3.065984 11 12 13 14 15 11 C 0.000000 12 H 1.125469 0.000000 13 H 1.121638 1.808655 0.000000 14 C 2.796820 3.011182 3.882942 0.000000 15 H 3.882935 4.129426 4.941020 1.121638 0.000000 16 H 3.011219 2.789114 4.129460 1.125470 1.808654 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): 4.6786639 4.6758877 2.6289035 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 145.3044167727 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = -0.109396004677E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-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 0.000034558 0.000105952 0.000254005 2 6 0.000034553 -0.000105991 0.000254036 3 1 -0.000051602 -0.000045525 0.000091446 4 1 -0.000051605 0.000045544 0.000091462 5 6 -0.000008120 0.000078076 0.000173499 6 1 0.000055905 -0.000015975 0.000005408 7 1 -0.000021540 -0.000021585 0.000095011 8 6 -0.000008100 -0.000078045 0.000173476 9 1 0.000055881 0.000015945 0.000005416 10 1 -0.000021525 0.000021585 0.000094969 11 6 0.000014122 0.000338735 -0.000285593 12 1 -0.000021137 0.000116959 -0.000306587 13 1 -0.000002172 -0.000262176 -0.000027187 14 6 0.000014069 -0.000338734 -0.000285600 15 1 -0.000002109 0.000262171 -0.000027175 16 1 -0.000021178 -0.000116938 -0.000306586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338735 RMS 0.000146312 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 = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.209108664 at pt 94 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.97086 # 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 1.250173 0.668848 -0.246152 2 6 0 1.250022 -0.669110 -0.246178 3 1 0 2.091102 1.263584 -0.627564 4 1 0 2.090819 -1.264018 -0.627614 5 6 0 -1.235280 0.759392 -0.077557 6 1 0 -2.026781 1.131195 0.625904 7 1 0 -1.522413 1.116866 -1.102884 8 6 0 -1.235466 -0.759118 -0.077489 9 1 0 -2.026970 -1.130666 0.626104 10 1 0 -1.522820 -1.116608 -1.102748 11 6 0 0.085411 1.406742 0.301658 12 1 0 0.177798 1.433967 1.423061 13 1 0 0.090638 2.470217 -0.056056 14 6 0 0.085109 -1.406772 0.301620 15 1 0 0.090089 -2.470227 -0.056160 16 1 0 0.177538 -1.434090 1.423018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337959 0.000000 3 H 1.098338 2.142003 0.000000 4 H 2.142002 1.098339 2.527602 0.000000 5 C 2.492810 2.871547 3.409037 3.931881 0.000000 6 H 3.422378 3.839149 4.306468 4.925747 1.122305 7 H 2.936314 3.407353 3.647594 4.353152 1.123178 8 C 2.871574 2.492831 3.931915 3.409066 1.518510 9 H 3.839107 3.422366 4.925711 4.306481 2.166616 10 H 3.407507 2.936430 4.353337 3.647721 2.157098 11 C 1.483661 2.442459 2.215117 3.466722 1.518911 12 H 2.126420 2.891186 2.809773 3.891534 2.168801 13 H 2.150717 3.351969 2.405086 4.274566 2.164589 14 C 2.442463 1.483661 3.466726 2.215113 2.565047 15 H 3.351967 2.150714 4.274564 2.405082 3.491059 16 H 2.891198 2.126413 3.891537 2.809744 3.009841 6 7 8 9 10 6 H 0.000000 7 H 1.800917 0.000000 8 C 2.166616 2.157102 0.000000 9 H 2.261861 2.880169 1.122305 0.000000 10 H 2.880076 2.233474 1.123178 1.800915 0.000000 11 C 2.154627 2.154498 2.565037 3.317507 3.305459 12 H 2.363747 3.061318 3.009748 3.474692 3.972058 13 H 2.596442 2.351455 3.491077 4.232725 4.069905 14 C 3.317607 3.305375 1.518913 2.154623 2.154502 15 H 4.232799 4.069770 2.164588 2.596507 2.351405 16 H 3.474924 3.972076 2.168798 2.363682 3.061292 11 12 13 14 15 11 C 0.000000 12 H 1.125532 0.000000 13 H 1.122037 1.808093 0.000000 14 C 2.813513 3.055489 3.893456 0.000000 15 H 3.893448 4.175944 4.940443 1.122037 0.000000 16 H 3.055529 2.868056 4.175982 1.125533 1.808091 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): 4.6768412 4.6648966 2.6134389 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 145.2146119686 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 -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) = -0.109915108115E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=1.85D-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=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-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 -0.000031873 0.000112794 0.000087631 2 6 -0.000031913 -0.000112795 0.000087624 3 1 -0.000075377 -0.000038203 0.000049466 4 1 -0.000075371 0.000038220 0.000049464 5 6 0.000033750 0.000083463 0.000042978 6 1 0.000045863 -0.000012740 -0.000024994 7 1 0.000012836 -0.000017181 0.000078641 8 6 0.000033706 -0.000083542 0.000043091 9 1 0.000045930 0.000012757 -0.000025021 10 1 0.000012851 0.000017191 0.000078731 11 6 0.000034571 0.000142422 -0.000000757 12 1 -0.000023268 0.000030686 -0.000290459 13 1 0.000003505 -0.000265804 0.000057460 14 6 0.000034521 -0.000142488 -0.000000783 15 1 0.000003562 0.000265894 0.000057492 16 1 -0.000023292 -0.000030674 -0.000290565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290565 RMS 0.000098293 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 = 0.000000432 at pt 151 Maximum DWI gradient std dev = 0.443772738 at pt 357 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 6.22035 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000861 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 1.226833 0.703578 -0.280711 2 6 0 1.226696 -0.703810 -0.280729 3 1 0 1.810744 1.219837 -1.059905 4 1 0 1.810520 -1.220156 -1.059932 5 6 0 -1.497744 0.684772 -0.254499 6 1 0 -2.016144 1.245289 0.537830 7 1 0 -1.314563 1.244507 -1.183312 8 6 0 -1.497981 -0.684444 -0.254368 9 1 0 -2.016504 -1.244629 0.538114 10 1 0 -1.315080 -1.244416 -1.183088 11 6 0 0.373891 1.418903 0.520525 12 1 0 0.048905 1.042985 1.502895 13 1 0 0.249829 2.500979 0.377029 14 6 0 0.373587 -1.419016 0.520444 15 1 0 0.249353 -2.501057 0.376842 16 1 0 0.048682 -1.043137 1.502854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407387 0.000000 3 H 1.102097 2.156072 0.000000 4 H 2.156067 1.102098 2.439993 0.000000 5 C 2.724769 3.058009 3.446893 3.901549 0.000000 6 H 3.388269 3.871051 4.147105 4.824377 1.100319 7 H 2.750634 3.326949 3.127841 3.981950 1.099796 8 C 3.058089 2.724873 3.901645 3.447042 1.369215 9 H 3.871075 3.388411 4.824426 4.147344 2.149404 10 H 3.327204 2.750842 3.982273 3.128120 2.148816 11 C 1.371561 2.423879 2.145212 3.395051 2.154676 12 H 2.164246 2.760398 3.115011 3.846189 2.368306 13 H 2.148909 3.414320 2.478419 4.283393 2.598355 14 C 2.423898 1.371565 3.395065 2.145206 2.920332 15 H 3.414312 2.148882 4.283367 2.478360 3.687878 16 H 2.760463 2.164261 3.846251 3.115009 2.909535 6 7 8 9 10 6 H 0.000000 7 H 1.858640 0.000000 8 C 2.149404 2.148820 0.000000 9 H 2.489918 3.106738 1.100319 0.000000 10 H 3.106715 2.488922 1.099792 1.858637 0.000000 11 C 2.396395 2.405068 2.920347 3.578924 3.584437 12 H 2.288385 3.019166 2.909439 3.229535 3.782481 13 H 2.595621 2.541793 3.687874 4.380844 4.348665 14 C 3.579056 3.584269 2.154691 2.396509 2.405016 15 H 4.381039 4.348466 2.598400 2.595906 2.541649 16 H 3.229810 3.782491 2.368260 2.288299 3.019047 11 12 13 14 15 11 C 0.000000 12 H 1.100900 0.000000 13 H 1.098577 1.853022 0.000000 14 C 2.837919 2.670595 3.924569 0.000000 15 H 3.924569 3.724031 5.002036 1.098576 0.000000 16 H 2.670650 2.086122 3.724070 1.100899 1.853025 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): 4.3619308 3.8231136 2.4375107 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 142.0954611600 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.001239 0.000000 -0.003349 Rot= 0.999997 0.000000 0.002388 0.000000 Ang= 0.27 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) = 0.110699100430 A.U. after 15 cycles NFock= 14 Conv=0.93D-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=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 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=4.51D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.61D-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 -0.000543603 0.002738040 0.000940868 2 6 -0.000549064 -0.002740741 0.000937341 3 1 -0.000336888 -0.000177184 -0.000325020 4 1 -0.000337110 0.000177354 -0.000325394 5 6 -0.010509411 -0.003022469 -0.004227935 6 1 0.000648786 0.000024571 0.000074663 7 1 0.000528396 0.000027276 0.000425722 8 6 -0.010504482 0.003027489 -0.004228715 9 1 0.000649492 -0.000024771 0.000074280 10 1 0.000530639 -0.000029275 0.000423982 11 6 0.010455991 0.003510096 0.003632566 12 1 -0.000617723 -0.000071964 -0.000724065 13 1 0.000371937 0.000169296 0.000206987 14 6 0.010461920 -0.003509716 0.003630819 15 1 0.000368499 -0.000171071 0.000208599 16 1 -0.000617379 0.000073068 -0.000724696 ------------------------------------------------------------------- Cartesian Forces: Max 0.010509411 RMS 0.003435530 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 = 0.000014730 at pt 1 Maximum DWI gradient std dev = 0.024757699 at pt 22 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.24939 # 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 1.225807 0.707926 -0.279072 2 6 0 1.225664 -0.708162 -0.279097 3 1 0 1.805451 1.217159 -1.066217 4 1 0 1.805219 -1.217477 -1.066256 5 6 0 -1.513861 0.679398 -0.260934 6 1 0 -2.006903 1.247843 0.541508 7 1 0 -1.304786 1.247137 -1.179063 8 6 0 -1.514088 -0.679064 -0.260806 9 1 0 -2.007254 -1.247191 0.541784 10 1 0 -1.305271 -1.247052 -1.178841 11 6 0 0.390284 1.424284 0.525568 12 1 0 0.036626 1.040274 1.494400 13 1 0 0.257255 2.504836 0.381030 14 6 0 0.389984 -1.424400 0.525488 15 1 0 0.256743 -2.504915 0.380864 16 1 0 0.036413 -1.040402 1.494355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416088 0.000000 3 H 1.102226 2.159298 0.000000 4 H 2.159294 1.102227 2.434635 0.000000 5 C 2.739877 3.070936 3.457672 3.906784 0.000000 6 H 3.378650 3.866373 4.137604 4.816117 1.100061 7 H 2.739458 3.322094 3.112427 3.969783 1.099546 8 C 3.071009 2.739967 3.906876 3.457808 1.358461 9 H 3.866390 3.378780 4.816160 4.137828 2.144653 10 H 3.322330 2.739630 3.970089 3.112668 2.144124 11 C 1.363347 2.427483 2.139948 3.393353 2.190709 12 H 2.160974 2.759734 3.117176 3.844778 2.369692 13 H 2.145393 3.420079 2.479827 4.283274 2.623203 14 C 2.427495 1.363347 3.393361 2.139942 2.944325 15 H 3.420080 2.145386 4.283267 2.479804 3.699567 16 H 2.759775 2.160981 3.844816 3.117172 2.905530 6 7 8 9 10 6 H 0.000000 7 H 1.858314 0.000000 8 C 2.144655 2.144120 0.000000 9 H 2.495034 3.110699 1.100060 0.000000 10 H 3.110689 2.494189 1.099546 1.858313 0.000000 11 C 2.403724 2.410479 2.944331 3.589599 3.593877 12 H 2.264310 2.998262 2.905440 3.212073 3.765470 13 H 2.594648 2.540800 3.699571 4.385379 4.353315 14 C 3.589737 3.593723 2.190725 2.403834 2.410410 15 H 4.385556 4.353119 2.623227 2.594889 2.540628 16 H 3.212340 3.765477 2.369643 2.264227 2.998132 11 12 13 14 15 11 C 0.000000 12 H 1.100533 0.000000 13 H 1.098263 1.852893 0.000000 14 C 2.848684 2.671754 3.934130 0.000000 15 H 3.934130 3.722470 5.009752 1.098264 0.000000 16 H 2.671788 2.080677 3.722497 1.100532 1.852892 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): 4.3433753 3.7830855 2.4181280 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 141.9504097075 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000361 0.000000 -0.000122 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.108367428842 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.94D-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=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.61D-08 Max=7.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.43D-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 -0.000551876 0.003595388 0.001184467 2 6 -0.000553625 -0.003597222 0.001180426 3 1 -0.000433085 -0.000256940 -0.000494897 4 1 -0.000433435 0.000257037 -0.000495452 5 6 -0.016632287 -0.003976698 -0.006622537 6 1 0.000743225 0.000114026 0.000130863 7 1 0.000720620 0.000099532 0.000478820 8 6 -0.016628051 0.003981074 -0.006623068 9 1 0.000743047 -0.000114381 0.000130353 10 1 0.000721880 -0.000099356 0.000479177 11 6 0.016280883 0.005886241 0.005814756 12 1 -0.000876440 -0.000104716 -0.000907711 13 1 0.000747456 0.000370928 0.000418530 14 6 0.016280975 -0.005889790 0.005814985 15 1 0.000746784 -0.000370862 0.000419110 16 1 -0.000876070 0.000105740 -0.000907822 ------------------------------------------------------------------- Cartesian Forces: Max 0.016632287 RMS 0.005357074 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 = 0.000017232 at pt 67 Maximum DWI gradient std dev = 0.020386374 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 0.49870 # 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 1.225272 0.711507 -0.277875 2 6 0 1.225127 -0.711744 -0.277904 3 1 0 1.800949 1.214398 -1.072171 4 1 0 1.800713 -1.214715 -1.072216 5 6 0 -1.530471 0.675289 -0.267514 6 1 0 -2.000216 1.250177 0.543921 7 1 0 -1.296799 1.249348 -1.175471 8 6 0 -1.530694 -0.674950 -0.267386 9 1 0 -2.000571 -1.249527 0.544192 10 1 0 -1.297272 -1.249263 -1.175248 11 6 0 0.406585 1.430211 0.531162 12 1 0 0.026282 1.038644 1.486423 13 1 0 0.267472 2.509705 0.386461 14 6 0 0.406285 -1.430330 0.531082 15 1 0 0.266955 -2.509786 0.386300 16 1 0 0.026072 -1.038762 1.486378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423251 0.000000 3 H 1.102365 2.161586 0.000000 4 H 2.161582 1.102366 2.429112 0.000000 5 C 2.756000 3.085010 3.469361 3.913623 0.000000 6 H 3.371838 3.863596 4.130604 4.809850 1.099811 7 H 2.730530 3.318377 3.099667 3.959400 1.099333 8 C 3.085080 2.756087 3.913714 3.469492 1.350239 9 H 3.863613 3.371970 4.809897 4.130829 2.141209 10 H 3.318602 2.730687 3.959700 3.099891 2.140622 11 C 1.356955 2.431578 2.135768 3.392646 2.227100 12 H 2.158089 2.759337 3.118772 3.843549 2.373142 13 H 2.142951 3.425817 2.481326 4.283675 2.650541 14 C 2.431588 1.356955 3.392653 2.135764 2.970254 15 H 3.425818 2.142946 4.283669 2.481309 3.715227 16 H 2.759368 2.158093 3.843578 3.118768 2.904640 6 7 8 9 10 6 H 0.000000 7 H 1.857715 0.000000 8 C 2.141211 2.140619 0.000000 9 H 2.499704 3.113987 1.099810 0.000000 10 H 3.113980 2.498611 1.099333 1.857715 0.000000 11 C 2.413559 2.418021 2.970258 3.602161 3.604794 12 H 2.244939 2.980038 2.904553 3.198696 3.751107 13 H 2.598772 2.544617 3.715232 4.393259 4.360871 14 C 3.602295 3.604649 2.227114 2.413672 2.417944 15 H 4.393430 4.360682 2.650560 2.599010 2.544436 16 H 3.198955 3.751117 2.373093 2.244865 2.979900 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.097997 1.852596 0.000000 14 C 2.860542 2.674493 3.945132 0.000000 15 H 3.945131 3.722842 5.019491 1.097998 0.000000 16 H 2.674520 2.077406 3.722864 1.100217 1.852595 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): 4.3216675 3.7394686 2.3967255 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 141.7684504185 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000409 0.000000 -0.000106 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) = 0.105381008547 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.06D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-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=2.10D-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 -0.000149141 0.003354431 0.000972796 2 6 -0.000150581 -0.003356041 0.000969510 3 1 -0.000407779 -0.000283987 -0.000532999 4 1 -0.000408073 0.000284081 -0.000533496 5 6 -0.019257028 -0.003390699 -0.007626624 6 1 0.000532030 0.000131107 0.000064068 7 1 0.000598573 0.000104859 0.000419628 8 6 -0.019253693 0.003395689 -0.007626537 9 1 0.000531607 -0.000131403 0.000063659 10 1 0.000599739 -0.000104816 0.000419864 11 6 0.018316285 0.007109435 0.006977272 12 1 -0.000797185 -0.000016705 -0.000884232 13 1 0.001163435 0.000527005 0.000611948 14 6 0.018315793 -0.007113251 0.006977089 15 1 0.001162987 -0.000527228 0.000612389 16 1 -0.000796969 0.000017525 -0.000884335 ------------------------------------------------------------------- Cartesian Forces: Max 0.019257028 RMS 0.006097148 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 = 0.000012515 at pt 45 Maximum DWI gradient std dev = 0.012444316 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 0.74801 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225205 0.714369 -0.277038 2 6 0 1.225059 -0.714608 -0.277069 3 1 0 1.797259 1.211625 -1.077695 4 1 0 1.797021 -1.211941 -1.077745 5 6 0 -1.547438 0.672309 -0.274194 6 1 0 -1.996677 1.252170 0.544949 7 1 0 -1.291399 1.251169 -1.172778 8 6 0 -1.547659 -0.671967 -0.274066 9 1 0 -1.997036 -1.251522 0.545216 10 1 0 -1.291861 -1.251084 -1.172553 11 6 0 0.422687 1.436506 0.537160 12 1 0 0.018314 1.038398 1.479409 13 1 0 0.281286 2.515615 0.393445 14 6 0 0.422387 -1.436629 0.537080 15 1 0 0.280764 -2.515699 0.393288 16 1 0 0.018106 -1.038508 1.479363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428977 0.000000 3 H 1.102525 2.163050 0.000000 4 H 2.163047 1.102525 2.423565 0.000000 5 C 2.772964 3.100047 3.481879 3.921926 0.000000 6 H 3.368296 3.863096 4.126569 4.805947 1.099568 7 H 2.724665 3.316494 3.090375 3.951491 1.099131 8 C 3.100114 2.773047 3.922017 3.482005 1.344276 9 H 3.863116 3.368431 4.805997 4.126795 2.138855 10 H 3.316711 2.724809 3.951784 3.090585 2.138180 11 C 1.352197 2.435993 2.132552 3.392784 2.263556 12 H 2.155617 2.759434 3.119845 3.842767 2.379228 13 H 2.141265 3.431419 2.482503 4.284451 2.680998 14 C 2.436000 1.352197 3.392789 2.132548 2.997665 15 H 3.431420 2.141262 4.284447 2.482490 3.735138 16 H 2.759458 2.155621 3.842789 3.119842 2.907368 6 7 8 9 10 6 H 0.000000 7 H 1.856880 0.000000 8 C 2.138856 2.138178 0.000000 9 H 2.503693 3.116551 1.099567 0.000000 10 H 3.116546 2.502254 1.099131 1.856879 0.000000 11 C 2.426389 2.428236 2.997667 3.616714 3.617449 12 H 2.231391 2.965589 2.907282 3.190311 3.740479 13 H 2.609284 2.554450 3.735142 4.405123 4.372089 14 C 3.616846 3.617310 2.263569 2.426507 2.428150 15 H 4.405290 4.371905 2.681015 2.609520 2.554262 16 H 3.190563 3.740492 2.379177 2.231323 2.965444 11 12 13 14 15 11 C 0.000000 12 H 1.099928 0.000000 13 H 1.097781 1.852199 0.000000 14 C 2.873135 2.678995 3.957369 0.000000 15 H 3.957368 3.725606 5.031314 1.097782 0.000000 16 H 2.679016 2.076906 3.725624 1.099927 1.852198 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): 4.2975028 3.6926692 2.3736053 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 141.5506594090 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000452 0.000000 -0.000079 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.102228317723 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=9.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-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 0.000284739 0.002659345 0.000663972 2 6 0.000283628 -0.002660717 0.000661305 3 1 -0.000320503 -0.000277296 -0.000486583 4 1 -0.000320755 0.000277379 -0.000487001 5 6 -0.019522286 -0.002369583 -0.007681378 6 1 0.000194944 0.000118407 -0.000047154 7 1 0.000336828 0.000085682 0.000298105 8 6 -0.019519762 0.002374520 -0.007681094 9 1 0.000194477 -0.000118570 -0.000047483 10 1 0.000337809 -0.000085616 0.000298354 11 6 0.018076252 0.007363709 0.007236387 12 1 -0.000571035 0.000109495 -0.000741791 13 1 0.001520727 0.000624582 0.000759920 14 6 0.018075448 -0.007367552 0.007236084 15 1 0.001520409 -0.000624912 0.000760254 16 1 -0.000570920 -0.000108873 -0.000741896 ------------------------------------------------------------------- Cartesian Forces: Max 0.019522286 RMS 0.006094722 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= -0.0027744988 Current lowest Hessian eigenvalue = 0.0001579410 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007648 at pt 34 Maximum DWI gradient std dev = 0.009327354 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 0.99731 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225518 0.716606 -0.276465 2 6 0 1.225371 -0.716846 -0.276498 3 1 0 1.794478 1.208894 -1.082625 4 1 0 1.794237 -1.209209 -1.082679 5 6 0 -1.564597 0.670231 -0.280895 6 1 0 -1.996539 1.253835 0.544557 7 1 0 -1.288860 1.252624 -1.171104 8 6 0 -1.564816 -0.669884 -0.280767 9 1 0 -1.996902 -1.253187 0.544820 10 1 0 -1.289312 -1.252540 -1.170877 11 6 0 0.438525 1.442965 0.543369 12 1 0 0.012783 1.039593 1.473577 13 1 0 0.298918 2.522452 0.401981 14 6 0 0.438224 -1.443091 0.543288 15 1 0 0.298393 -2.522540 0.401827 16 1 0 0.012576 -1.039698 1.473530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433453 0.000000 3 H 1.102704 2.163838 0.000000 4 H 2.163836 1.102704 2.418102 0.000000 5 C 2.790504 3.115755 3.495184 3.931529 0.000000 6 H 3.368136 3.865025 4.125718 4.804629 1.099335 7 H 2.722093 3.316699 3.084917 3.946382 1.098948 8 C 3.115820 2.790586 3.931619 3.495307 1.340114 9 H 3.865047 3.368274 4.804683 4.125945 2.137342 10 H 3.316908 2.722226 3.946670 3.085115 2.136562 11 C 1.348734 2.440511 2.130083 3.393526 2.299789 12 H 2.153531 2.760111 3.120460 3.842543 2.388039 13 H 2.140083 3.436816 2.483182 4.285498 2.714725 14 C 2.440516 1.348734 3.393529 2.130081 3.026004 15 H 3.436817 2.140080 4.285495 2.483173 3.759073 16 H 2.760130 2.153533 3.842560 3.120458 2.913647 6 7 8 9 10 6 H 0.000000 7 H 1.855884 0.000000 8 C 2.137343 2.136560 0.000000 9 H 2.507022 3.118463 1.099334 0.000000 10 H 3.118460 2.505164 1.098948 1.855883 0.000000 11 C 2.442397 2.441210 3.026004 3.633255 3.631777 12 H 2.224039 2.955334 2.913563 3.187203 3.733961 13 H 2.626564 2.570623 3.759077 4.421159 4.387131 14 C 3.633384 3.631645 2.299801 2.442520 2.441117 15 H 4.421322 4.386953 2.714741 2.626801 2.570430 16 H 3.187448 3.733975 2.387988 2.223979 2.955183 11 12 13 14 15 11 C 0.000000 12 H 1.099660 0.000000 13 H 1.097622 1.851773 0.000000 14 C 2.886056 2.685174 3.970505 0.000000 15 H 3.970504 3.730820 5.044992 1.097622 0.000000 16 H 2.685190 2.079291 3.730834 1.099660 1.851772 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): 4.2718830 3.6434900 2.3492381 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 141.3027715546 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000488 0.000000 -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) = 0.991840194757E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=4.13D-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=7.51D-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 0.000592121 0.001935742 0.000426589 2 6 0.000591256 -0.001936895 0.000424474 3 1 -0.000213209 -0.000251040 -0.000398183 4 1 -0.000213422 0.000251100 -0.000398523 5 6 -0.018417903 -0.001495220 -0.007183547 6 1 -0.000135895 0.000096121 -0.000150705 7 1 0.000058247 0.000060602 0.000167478 8 6 -0.018416024 0.001499830 -0.007183262 9 1 -0.000136327 -0.000096163 -0.000150955 10 1 0.000059045 -0.000060507 0.000167714 11 6 0.016677420 0.006952961 0.006856742 12 1 -0.000329391 0.000224164 -0.000563415 13 1 0.001768555 0.000655053 0.000846208 14 6 0.016676568 -0.006956577 0.006856444 15 1 0.001768310 -0.000655456 0.000846452 16 1 -0.000329350 -0.000223716 -0.000563511 ------------------------------------------------------------------- Cartesian Forces: Max 0.018417903 RMS 0.005685929 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 = 0.000004236 at pt 34 Maximum DWI gradient std dev = 0.007194129 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 1.24663 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226127 0.718334 -0.276059 2 6 0 1.225979 -0.718575 -0.276094 3 1 0 1.792677 1.206253 -1.086825 4 1 0 1.792434 -1.206568 -1.086883 5 6 0 -1.581810 0.668798 -0.287545 6 1 0 -1.999720 1.255195 0.542850 7 1 0 -1.289168 1.253754 -1.170451 8 6 0 -1.582027 -0.668447 -0.287417 9 1 0 -2.000088 -1.254548 0.543111 10 1 0 -1.289612 -1.253669 -1.170222 11 6 0 0.454061 1.449400 0.549610 12 1 0 0.009452 1.042152 1.468946 13 1 0 0.320251 2.529993 0.411913 14 6 0 0.453759 -1.449530 0.549529 15 1 0 0.319724 -2.530086 0.411762 16 1 0 0.009245 -1.042253 1.468898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436909 0.000000 3 H 1.102899 2.164115 0.000000 4 H 2.164113 1.102899 2.412820 0.000000 5 C 2.808397 3.131871 3.509254 3.942266 0.000000 6 H 3.371190 3.869312 4.128016 4.805907 1.099121 7 H 2.722741 3.319024 3.083345 3.944165 1.098788 8 C 3.131935 2.808476 3.942357 3.509374 1.337245 9 H 3.869336 3.371331 4.805965 4.128245 2.136400 10 H 3.319226 2.722864 3.944449 3.083532 2.135504 11 C 1.346206 2.444946 2.128129 3.394630 2.335581 12 H 2.151790 2.761388 3.120703 3.842919 2.399327 13 H 2.139164 3.441931 2.483252 4.286677 2.751567 14 C 2.444950 1.346206 3.394633 2.128127 3.054758 15 H 3.441931 2.139162 4.286674 2.483246 3.786518 16 H 2.761402 2.151792 3.842932 3.120702 2.923054 6 7 8 9 10 6 H 0.000000 7 H 1.854801 0.000000 8 C 2.136401 2.135503 0.000000 9 H 2.509743 3.119821 1.099121 0.000000 10 H 3.119819 2.507423 1.098788 1.854801 0.000000 11 C 2.461464 2.456774 3.054757 3.651606 3.647574 12 H 2.222569 2.949170 2.922971 3.189083 3.731430 13 H 2.650381 2.592854 3.786521 4.441164 4.405781 14 C 3.651732 3.647447 2.335593 2.461591 2.456674 15 H 4.441324 4.405607 2.751582 2.650619 2.592658 16 H 3.189322 3.731446 2.399274 2.222515 2.949013 11 12 13 14 15 11 C 0.000000 12 H 1.099412 0.000000 13 H 1.097518 1.851374 0.000000 14 C 2.898930 2.692808 3.984139 0.000000 15 H 3.984138 3.738287 5.060078 1.097518 0.000000 16 H 2.692821 2.084405 3.738299 1.099412 1.851373 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): 4.2458219 3.5927656 2.3240955 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 141.0323278755 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.963829986025E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=3.75D-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=5.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.41D-07 Max=9.27D-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 0.000765830 0.001343869 0.000285984 2 6 0.000765147 -0.001344819 0.000284359 3 1 -0.000109029 -0.000216141 -0.000297735 4 1 -0.000109207 0.000216177 -0.000298002 5 6 -0.016650751 -0.000904418 -0.006414991 6 1 -0.000390636 0.000073382 -0.000221703 7 1 -0.000168460 0.000038851 0.000057421 8 6 -0.016649352 0.000908570 -0.006414788 9 1 -0.000391006 -0.000073332 -0.000221891 10 1 -0.000167829 -0.000038730 0.000057631 11 6 0.014805264 0.006183433 0.006124808 12 1 -0.000139138 0.000303485 -0.000402253 13 1 0.001887006 0.000625039 0.000869375 14 6 0.014804487 -0.006186707 0.006124574 15 1 0.001886817 -0.000625477 0.000869547 16 1 -0.000139145 -0.000303181 -0.000402337 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650751 RMS 0.005090804 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 = 0.000002099 at pt 34 Maximum DWI gradient std dev = 0.005658786 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 1.49597 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226975 0.719661 -0.275744 2 6 0 1.226826 -0.719903 -0.275781 3 1 0 1.791914 1.203737 -1.090207 4 1 0 1.791669 -1.204051 -1.090268 5 6 0 -1.598997 0.667797 -0.294087 6 1 0 -2.005890 1.256284 0.540042 7 1 0 -1.292072 1.254613 -1.170719 8 6 0 -1.599212 -0.667441 -0.293958 9 1 0 -2.006262 -1.255635 0.540300 10 1 0 -1.292508 -1.254526 -1.170487 11 6 0 0.469291 1.455673 0.555753 12 1 0 0.007878 1.045887 1.465358 13 1 0 0.344863 2.537947 0.422973 14 6 0 0.468989 -1.455806 0.555672 15 1 0 0.344333 -2.538045 0.422823 16 1 0 0.007672 -1.045984 1.465309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439564 0.000000 3 H 1.103103 2.164025 0.000000 4 H 2.164023 1.103103 2.407788 0.000000 5 C 2.826507 3.148225 3.524104 3.954027 0.000000 6 H 3.377112 3.875737 4.133254 4.809637 1.098932 7 H 2.726306 3.323323 3.085456 3.944738 1.098653 8 C 3.148288 2.826584 3.954118 3.524221 1.335238 9 H 3.875763 3.377256 4.809699 4.133484 2.135804 10 H 3.323518 2.726421 3.945017 3.085633 2.134792 11 C 1.344316 2.449171 2.126496 3.395909 2.370821 12 H 2.150361 2.763225 3.120675 3.843872 2.412601 13 H 2.138338 3.446694 2.482698 4.287854 2.791097 14 C 2.449173 1.344316 3.395911 2.126495 3.083560 15 H 3.446694 2.138336 4.287853 2.482693 3.816794 16 H 2.763235 2.150363 3.843882 3.120674 2.934945 6 7 8 9 10 6 H 0.000000 7 H 1.853710 0.000000 8 C 2.135805 2.134791 0.000000 9 H 2.511919 3.120736 1.098931 0.000000 10 H 3.120736 2.509139 1.098653 1.853710 0.000000 11 C 2.483249 2.474576 3.083558 3.671484 3.664563 12 H 2.226149 2.946580 2.934864 3.195231 3.732370 13 H 2.680000 2.620372 3.816795 4.464618 4.427522 14 C 3.671607 3.664441 2.370832 2.483379 2.474472 15 H 4.464776 4.427352 2.791112 2.680238 2.620173 16 H 3.195464 3.732388 2.412549 2.226101 2.946418 11 12 13 14 15 11 C 0.000000 12 H 1.099185 0.000000 13 H 1.097465 1.851045 0.000000 14 C 2.911479 2.701596 3.997884 0.000000 15 H 3.997883 3.747620 5.075992 1.097465 0.000000 16 H 2.701606 2.091872 3.747629 1.099185 1.851044 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): 4.2201448 3.5411804 2.2985533 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 140.7466293214 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000538 0.000000 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) = 0.938800934800E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=4.44D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-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 0.000854215 0.000907942 0.000215713 2 6 0.000853673 -0.000908713 0.000214513 3 1 -0.000019040 -0.000179945 -0.000203716 4 1 -0.000019185 0.000179957 -0.000203921 5 6 -0.014667987 -0.000547002 -0.005556606 6 1 -0.000550686 0.000053364 -0.000256045 7 1 -0.000320454 0.000022913 -0.000020668 8 6 -0.014666954 0.000550660 -0.005556493 9 1 -0.000550987 -0.000053256 -0.000256186 10 1 -0.000319963 -0.000022777 -0.000020491 11 6 0.012837951 0.005286199 0.005264160 12 1 -0.000016496 0.000343093 -0.000281245 13 1 0.001882644 0.000550419 0.000839091 14 6 0.012837300 -0.005289098 0.005263999 15 1 0.001882502 -0.000550860 0.000839207 16 1 -0.000016532 -0.000342898 -0.000281313 ------------------------------------------------------------------- Cartesian Forces: Max 0.014667987 RMS 0.004442617 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 = 0.000000819 at pt 34 Maximum DWI gradient std dev = 0.004644877 at pt 71 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.74534 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228050 0.720680 -0.275466 2 6 0 1.227901 -0.720923 -0.275504 3 1 0 1.792228 1.201360 -1.092745 4 1 0 1.791981 -1.201675 -1.092808 5 6 0 -1.616143 0.667072 -0.300485 6 1 0 -2.014600 1.257132 0.536385 7 1 0 -1.297190 1.255258 -1.171750 8 6 0 -1.616357 -0.666712 -0.300356 9 1 0 -2.014977 -1.256481 0.536641 10 1 0 -1.297620 -1.255169 -1.171516 11 6 0 0.484235 1.461697 0.561720 12 1 0 0.007566 1.050553 1.462551 13 1 0 0.372112 2.546007 0.434830 14 6 0 0.483932 -1.461834 0.561639 15 1 0 0.371580 -2.546113 0.434682 16 1 0 0.007359 -1.050648 1.462501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441603 0.000000 3 H 1.103311 2.163682 0.000000 4 H 2.163681 1.103311 2.403035 0.000000 5 C 2.844808 3.164765 3.539792 3.966774 0.000000 6 H 3.385508 3.884029 4.141149 4.815606 1.098768 7 H 2.732386 3.329359 3.090898 3.947876 1.098542 8 C 3.164827 2.844883 3.966866 3.539906 1.333784 9 H 3.884058 3.385655 4.815671 4.141381 2.135394 10 H 3.329549 2.732492 3.948152 3.091067 2.134283 11 C 1.342850 2.453123 2.125059 3.397236 2.405497 12 H 2.149209 2.765534 3.120464 3.845326 2.427300 13 H 2.137515 3.451055 2.481590 4.288919 2.832709 14 C 2.453125 1.342850 3.397238 2.125058 3.112204 15 H 3.451055 2.137514 4.288918 2.481587 3.849165 16 H 2.765542 2.149210 3.845332 3.120464 2.948634 6 7 8 9 10 6 H 0.000000 7 H 1.852675 0.000000 8 C 2.135395 2.134282 0.000000 9 H 2.513613 3.121321 1.098767 0.000000 10 H 3.121321 2.510427 1.098542 1.852675 0.000000 11 C 2.507323 2.494196 3.112200 3.692585 3.682456 12 H 2.233745 2.946834 2.948554 3.204746 3.736065 13 H 2.714389 2.652113 3.849165 4.490821 4.451662 14 C 3.692706 3.682338 2.405508 2.507457 2.494086 15 H 4.490977 4.451498 2.832723 2.714627 2.651912 16 H 3.204974 3.736084 2.427247 2.233702 2.946667 11 12 13 14 15 11 C 0.000000 12 H 1.098977 0.000000 13 H 1.097452 1.850807 0.000000 14 C 2.923531 2.711209 4.011406 0.000000 15 H 4.011405 3.758328 5.092120 1.097452 0.000000 16 H 2.711217 2.101201 3.758335 1.098977 1.850807 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): 4.1954330 3.4891812 2.2728537 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 140.4515496001 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000547 0.000000 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) = 0.916870741058E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=3.47D-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=8.32D-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 0.000907428 0.000604592 0.000187351 2 6 0.000907001 -0.000605213 0.000186503 3 1 0.000052393 -0.000146727 -0.000125339 4 1 0.000052279 0.000146719 -0.000125489 5 6 -0.012722285 -0.000339444 -0.004712864 6 1 -0.000627905 0.000036836 -0.000260828 7 1 -0.000403034 0.000012197 -0.000067492 8 6 -0.012721530 0.000342624 -0.004712818 9 1 -0.000628145 -0.000036698 -0.000260937 10 1 -0.000402657 -0.000012054 -0.000067349 11 6 0.010964306 0.004399487 0.004410624 12 1 0.000050299 0.000349238 -0.000201267 13 1 0.001778957 0.000450704 0.000770313 14 6 0.010963788 -0.004402015 0.004410526 15 1 0.001778857 -0.000451124 0.000770388 16 1 0.000050249 -0.000349123 -0.000201320 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722285 RMS 0.003814584 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 = 0.000000079 at pt 34 Maximum DWI gradient std dev = 0.004175355 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.99474 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229387 0.721466 -0.275183 2 6 0 1.229238 -0.721710 -0.275222 3 1 0 1.793639 1.199123 -1.094462 4 1 0 1.793391 -1.199437 -1.094528 5 6 0 -1.633290 0.666524 -0.306720 6 1 0 -2.025423 1.257768 0.532119 7 1 0 -1.304130 1.255740 -1.173366 8 6 0 -1.633503 -0.666160 -0.306591 9 1 0 -2.025803 -1.257115 0.532374 10 1 0 -1.304554 -1.255649 -1.173131 11 6 0 0.498928 1.467423 0.567471 12 1 0 0.008096 1.055893 1.460254 13 1 0 0.401238 2.553891 0.447139 14 6 0 0.498624 -1.467563 0.567389 15 1 0 0.400705 -2.554003 0.446992 16 1 0 0.007888 -1.055986 1.460203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443176 0.000000 3 H 1.103519 2.163169 0.000000 4 H 2.163169 1.103519 2.398560 0.000000 5 C 2.863378 3.181549 3.556409 3.980527 0.000000 6 H 3.396048 3.893963 4.151439 4.823607 1.098631 7 H 2.740600 3.336903 3.099291 3.953321 1.098452 8 C 3.181609 2.863452 3.980619 3.556520 1.332683 9 H 3.893994 3.396198 4.823675 4.151672 2.135071 10 H 3.337088 2.740699 3.953593 3.099452 2.133890 11 C 1.341674 2.456784 2.123743 3.398532 2.439672 12 H 2.148286 2.768201 3.120137 3.847168 2.442939 13 H 2.136671 3.454990 2.480064 4.289791 2.875719 14 C 2.456785 1.341673 3.398533 2.123743 3.140613 15 H 3.454989 2.136670 4.289790 2.480062 3.882913 16 H 2.768206 2.148287 3.847173 3.120137 2.963532 6 7 8 9 10 6 H 0.000000 7 H 1.851742 0.000000 8 C 2.135072 2.133889 0.000000 9 H 2.514883 3.121666 1.098630 0.000000 10 H 3.121666 2.511389 1.098452 1.851742 0.000000 11 C 2.533288 2.515221 3.140608 3.714647 3.700995 12 H 2.244412 2.949208 2.963453 3.216785 3.741790 13 H 2.752424 2.686915 3.882912 4.519022 4.477455 14 C 3.714766 3.700882 2.439683 2.533425 2.515108 15 H 4.519175 4.477294 2.875734 2.752662 2.686713 16 H 3.217009 3.741811 2.442886 2.244375 2.949037 11 12 13 14 15 11 C 0.000000 12 H 1.098788 0.000000 13 H 1.097468 1.850665 0.000000 14 C 2.934986 2.721333 4.024430 0.000000 15 H 4.024430 3.769906 5.107895 1.097468 0.000000 16 H 2.721339 2.111878 3.769912 1.098788 1.850665 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): 4.1720656 3.4369736 2.2471120 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 140.1511502033 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000542 0.000000 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) = 0.897931751210E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.84D-06 Max=4.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-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 0.000959818 0.000400658 0.000183610 2 6 0.000959492 -0.000401166 0.000183042 3 1 0.000104551 -0.000118330 -0.000065454 4 1 0.000104466 0.000118306 -0.000065560 5 6 -0.010937582 -0.000218055 -0.003936357 6 1 -0.000645635 0.000023875 -0.000246519 7 1 -0.000433445 0.000005274 -0.000089612 8 6 -0.010937044 0.000220798 -0.003936350 9 1 -0.000645822 -0.000023725 -0.000246604 10 1 -0.000433161 -0.000005132 -0.000089499 11 6 0.009264114 0.003588015 0.003628599 12 1 0.000081726 0.000331721 -0.000152181 13 1 0.001606599 0.000344103 0.000678258 14 6 0.009263716 -0.003590197 0.003628543 15 1 0.001606537 -0.000344485 0.000678304 16 1 0.000081671 -0.000331660 -0.000152220 ------------------------------------------------------------------- Cartesian Forces: Max 0.010937582 RMS 0.003241362 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004259440 at pt 72 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.24415 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231071 0.722078 -0.274858 2 6 0 1.230921 -0.722322 -0.274898 3 1 0 1.796150 1.197014 -1.095424 4 1 0 1.795900 -1.197329 -1.095492 5 6 0 -1.650520 0.666090 -0.312782 6 1 0 -2.038023 1.258221 0.527436 7 1 0 -1.312557 1.256099 -1.175400 8 6 0 -1.650733 -0.665721 -0.312653 9 1 0 -2.038407 -1.257564 0.527688 10 1 0 -1.312977 -1.256006 -1.175163 11 6 0 0.513400 1.472816 0.572978 12 1 0 0.009203 1.061663 1.458247 13 1 0 0.431440 2.561358 0.459559 14 6 0 0.513096 -1.472959 0.572896 15 1 0 0.430906 -2.561478 0.459412 16 1 0 0.008993 -1.061755 1.458196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444400 0.000000 3 H 1.103725 2.162544 0.000000 4 H 2.162544 1.103725 2.394343 0.000000 5 C 2.882384 3.198722 3.574066 3.995345 0.000000 6 H 3.408533 3.905417 4.163929 4.833486 1.098518 7 H 2.750672 3.345794 3.110298 3.960834 1.098380 8 C 3.198782 2.882456 3.995437 3.574175 1.331811 9 H 3.905450 3.408684 4.833557 4.164163 2.134781 10 H 3.345974 2.750765 3.961103 3.110451 2.133563 11 C 1.340703 2.460155 2.122518 3.399746 2.473445 12 H 2.147541 2.771098 3.119733 3.849274 2.459207 13 H 2.135821 3.458490 2.478274 4.290416 2.919437 14 C 2.460155 1.340703 3.399747 2.122517 3.168784 15 H 3.458490 2.135820 4.290415 2.478273 3.917373 16 H 2.771102 2.147541 3.849278 3.119733 2.979227 6 7 8 9 10 6 H 0.000000 7 H 1.850933 0.000000 8 C 2.134782 2.133562 0.000000 9 H 2.515785 3.121837 1.098518 0.000000 10 H 3.121838 2.512105 1.098381 1.850933 0.000000 11 C 2.560837 2.537304 3.168778 3.737478 3.719963 12 H 2.257472 2.953125 2.979148 3.230705 3.748946 13 H 2.793031 2.723659 3.917371 4.548511 4.504173 14 C 3.737595 3.719853 2.473456 2.560977 2.537187 15 H 4.548663 4.504017 2.919451 2.793270 2.723457 16 H 3.230925 3.748969 2.459154 2.257439 2.952950 11 12 13 14 15 11 C 0.000000 12 H 1.098619 0.000000 13 H 1.097500 1.850608 0.000000 14 C 2.945776 2.731677 4.036735 0.000000 15 H 4.036735 3.781884 5.122836 1.097500 0.000000 16 H 2.731682 2.123417 3.781889 1.098619 1.850607 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): 4.1502992 3.3845690 2.2213483 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 139.8478447277 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000521 0.000000 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) = 0.881760065010E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.65D-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 0.001028443 0.000265953 0.000195456 2 6 0.001028209 -0.000266385 0.000195100 3 1 0.000139002 -0.000094904 -0.000023066 4 1 0.000138943 0.000094871 -0.000023137 5 6 -0.009361504 -0.000144282 -0.003248038 6 1 -0.000626597 0.000014322 -0.000222322 7 1 -0.000430152 0.000000873 -0.000094855 8 6 -0.009361135 0.000146637 -0.003248044 9 1 -0.000626740 -0.000014173 -0.000222387 10 1 -0.000429942 -0.000000738 -0.000094767 11 6 0.007759735 0.002872466 0.002939265 12 1 0.000095377 0.000299650 -0.000121809 13 1 0.001395816 0.000244503 0.000575593 14 6 0.007759441 -0.002874331 0.002939233 15 1 0.001395784 -0.000244836 0.000575620 16 1 0.000095322 -0.000299627 -0.000121840 ------------------------------------------------------------------- Cartesian Forces: Max 0.009361504 RMS 0.002735544 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004763218 at pt 72 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.49356 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233229 0.722559 -0.274449 2 6 0 1.233079 -0.722804 -0.274490 3 1 0 1.799751 1.195024 -1.095715 4 1 0 1.799500 -1.195341 -1.095784 5 6 0 -1.667938 0.665733 -0.318660 6 1 0 -2.052185 1.258518 0.522473 7 1 0 -1.322232 1.256365 -1.177705 8 6 0 -1.668150 -0.665360 -0.318531 9 1 0 -2.052572 -1.257858 0.522724 10 1 0 -1.322647 -1.256270 -1.177466 11 6 0 0.527667 1.477839 0.578214 12 1 0 0.010782 1.067639 1.456393 13 1 0 0.461924 2.568220 0.471755 14 6 0 0.527361 -1.477985 0.578132 15 1 0 0.461389 -2.568347 0.471609 16 1 0 0.010571 -1.067731 1.456341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445362 0.000000 3 H 1.103924 2.161849 0.000000 4 H 2.161849 1.103924 2.390365 0.000000 5 C 2.902060 3.216501 3.592886 4.011314 0.000000 6 H 3.422906 3.918385 4.178514 4.845168 1.098428 7 H 2.762463 3.355968 3.123662 3.970237 1.098324 8 C 3.216560 2.902131 4.011406 3.592993 1.331094 9 H 3.918420 3.423059 4.845242 4.178748 2.134496 10 H 3.356144 2.762550 3.970503 3.123809 2.133277 11 C 1.339889 2.463237 2.121373 3.400841 2.506906 12 H 2.146922 2.774103 3.119278 3.851519 2.475972 13 H 2.134994 3.461560 2.476371 4.290767 2.963195 14 C 2.463237 1.339888 3.400841 2.121373 3.196734 15 H 3.461560 2.134994 4.290767 2.476370 3.951940 16 H 2.774106 2.146922 3.851521 3.119278 2.995483 6 7 8 9 10 6 H 0.000000 7 H 1.850254 0.000000 8 C 2.134497 2.133276 0.000000 9 H 2.516376 3.121886 1.098428 0.000000 10 H 3.121887 2.512636 1.098325 1.850254 0.000000 11 C 2.589758 2.560161 3.196727 3.760950 3.739174 12 H 2.272548 2.958211 2.995405 3.246090 3.757100 13 H 2.835249 2.761321 3.951937 4.578664 4.531153 14 C 3.761065 3.739069 2.506917 2.589900 2.560042 15 H 4.578814 4.531000 2.963210 2.835488 2.761119 16 H 3.246307 3.757125 2.475919 2.272520 2.958033 11 12 13 14 15 11 C 0.000000 12 H 1.098468 0.000000 13 H 1.097537 1.850618 0.000000 14 C 2.955824 2.741970 4.048133 0.000000 15 H 4.048133 3.793842 5.136567 1.097537 0.000000 16 H 2.741974 2.135370 3.793846 1.098468 1.850617 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): 4.1303431 3.3318542 2.1955247 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 139.5428471722 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000482 0.000000 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) = 0.868073738449E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=6.34D-07 Max=4.36D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-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 0.001116330 0.000176904 0.000216856 2 6 0.001116182 -0.000177294 0.000216651 3 1 0.000158982 -0.000075689 0.000004877 4 1 0.000158948 0.000075650 0.000004833 5 6 -0.008001034 -0.000097070 -0.002651653 6 1 -0.000587846 0.000007785 -0.000194568 7 1 -0.000407877 -0.000001884 -0.000089865 8 6 -0.008000800 0.000099091 -0.002651659 9 1 -0.000587953 -0.000007641 -0.000194617 10 1 -0.000407727 0.000002008 -0.000089799 11 6 0.006447706 0.002253529 0.002343565 12 1 0.000101725 0.000259816 -0.000100895 13 1 0.001172100 0.000160594 0.000471818 14 6 0.006447496 -0.002255108 0.002343542 15 1 0.001172092 -0.000160874 0.000471835 16 1 0.000101675 -0.000259817 -0.000100921 ------------------------------------------------------------------- Cartesian Forces: Max 0.008001034 RMS 0.002298776 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005446700 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.74298 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236029 0.722940 -0.273911 2 6 0 1.235879 -0.723186 -0.273952 3 1 0 1.804440 1.193157 -1.095419 4 1 0 1.804189 -1.193474 -1.095489 5 6 0 -1.685653 0.665432 -0.324337 6 1 0 -2.067789 1.258689 0.517331 7 1 0 -1.332997 1.256560 -1.180155 8 6 0 -1.685864 -0.665054 -0.324208 9 1 0 -2.068178 -1.258025 0.517581 10 1 0 -1.333408 -1.256462 -1.179915 11 6 0 0.541710 1.482442 0.583137 12 1 0 0.012839 1.073603 1.454623 13 1 0 0.491924 2.574339 0.483401 14 6 0 0.541404 -1.482592 0.583055 15 1 0 0.491389 -2.574473 0.483255 16 1 0 0.012627 -1.073695 1.454571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446125 0.000000 3 H 1.104115 2.161120 0.000000 4 H 2.161120 1.104115 2.386632 0.000000 5 C 2.922683 3.235142 3.613006 4.028548 0.000000 6 H 3.439230 3.932960 4.195166 4.858652 1.098357 7 H 2.775955 3.367450 3.139222 3.981428 1.098282 8 C 3.235200 2.922753 4.028640 3.613111 1.330486 9 H 3.932997 3.439385 4.858728 4.195400 2.134207 10 H 3.367623 2.776038 3.981691 3.139364 2.133018 11 C 1.339199 2.466022 2.120312 3.401789 2.540110 12 H 2.146390 2.777094 3.118788 3.853783 2.493226 13 H 2.134220 3.464206 2.474477 4.290845 3.006362 14 C 2.466022 1.339199 3.401789 2.120312 3.224462 15 H 3.464206 2.134220 4.290845 2.474476 3.986063 16 H 2.777096 2.146391 3.853785 3.118789 3.012180 6 7 8 9 10 6 H 0.000000 7 H 1.849698 0.000000 8 C 2.134208 2.133017 0.000000 9 H 2.516714 3.121848 1.098356 0.000000 10 H 3.121850 2.513022 1.098282 1.849698 0.000000 11 C 2.619900 2.583553 3.224454 3.784966 3.758459 12 H 2.289494 2.964254 3.012103 3.262693 3.765950 13 H 2.878232 2.798982 3.986059 4.608938 4.557795 14 C 3.785080 3.758357 2.540122 2.620045 2.583432 15 H 4.609087 4.557645 3.006378 2.878471 2.798781 16 H 3.262907 3.765976 2.493173 2.289471 2.964073 11 12 13 14 15 11 C 0.000000 12 H 1.098336 0.000000 13 H 1.097573 1.850676 0.000000 14 C 2.965034 2.751935 4.058457 0.000000 15 H 4.058456 3.805395 5.148813 1.097573 0.000000 16 H 2.751938 2.147299 3.805398 1.098336 1.850676 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): 4.1124096 3.2786697 2.1695819 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 139.2367181689 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000423 0.000000 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) = 0.856564929437E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-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 0.001216765 0.000116952 0.000242055 2 6 0.001216690 -0.000117324 0.000241947 3 1 0.000168765 -0.000059689 0.000022288 4 1 0.000168750 0.000059648 0.000022264 5 6 -0.006843898 -0.000065375 -0.002142781 6 1 -0.000540362 0.000003647 -0.000166924 7 1 -0.000376599 -0.000003537 -0.000079374 8 6 -0.006843762 0.000067109 -0.002142774 9 1 -0.000540440 -0.000003513 -0.000166960 10 1 -0.000376496 0.000003648 -0.000079324 11 6 0.005315817 0.001726088 0.001835410 12 1 0.000104752 0.000216807 -0.000084467 13 1 0.000954810 0.000096379 0.000373864 14 6 0.005315683 -0.001727412 0.001835390 15 1 0.000954819 -0.000096607 0.000373875 16 1 0.000104707 -0.000216823 -0.000084489 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843898 RMS 0.001928088 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006074375 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 2.99237 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239661 0.723243 -0.273198 2 6 0 1.239511 -0.723490 -0.273239 3 1 0 1.810253 1.191431 -1.094592 4 1 0 1.810001 -1.191749 -1.094663 5 6 0 -1.703761 0.665173 -0.329782 6 1 0 -2.084765 1.258762 0.512094 7 1 0 -1.344753 1.256699 -1.182638 8 6 0 -1.703972 -0.664790 -0.329653 9 1 0 -2.085157 -1.258093 0.512343 10 1 0 -1.345161 -1.256597 -1.182397 11 6 0 0.555475 1.486564 0.587686 12 1 0 0.015413 1.079331 1.452893 13 1 0 0.520728 2.579625 0.494193 14 6 0 0.555170 -1.486718 0.587605 15 1 0 0.520192 -2.579766 0.494046 16 1 0 0.015200 -1.079423 1.452841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446734 0.000000 3 H 1.104293 2.160391 0.000000 4 H 2.160391 1.104293 2.383180 0.000000 5 C 2.944538 3.254908 3.634581 4.047188 0.000000 6 H 3.457640 3.949289 4.213923 4.874000 1.098302 7 H 2.791209 3.380321 3.156909 3.994385 1.098250 8 C 3.254966 2.944608 4.047279 3.634685 1.329963 9 H 3.949327 3.457796 4.874077 4.214158 2.133914 10 H 3.380491 2.791290 3.994645 3.157048 2.132779 11 C 1.338615 2.468489 2.119347 3.402572 2.573049 12 H 2.145920 2.779948 3.118285 3.855956 2.510979 13 H 2.133520 3.466435 2.472690 4.290682 3.048345 14 C 2.468489 1.338615 3.402572 2.119347 3.251922 15 H 3.466435 2.133519 4.290682 2.472690 4.019239 16 H 2.779950 2.145921 3.855957 3.118285 3.029221 6 7 8 9 10 6 H 0.000000 7 H 1.849254 0.000000 8 C 2.133915 2.132778 0.000000 9 H 2.516855 3.121752 1.098301 0.000000 10 H 3.121754 2.513296 1.098250 1.849254 0.000000 11 C 2.651128 2.607250 3.251913 3.809430 3.777638 12 H 2.308256 2.971117 3.029144 3.280332 3.775245 13 H 2.921232 2.835826 4.019234 4.638862 4.583568 14 C 3.809543 3.777539 2.573062 2.651275 2.607128 15 H 4.639011 4.583421 3.048363 2.921472 2.835627 16 H 3.280543 3.775273 2.510927 2.308237 2.970934 11 12 13 14 15 11 C 0.000000 12 H 1.098221 0.000000 13 H 1.097602 1.850766 0.000000 14 C 2.973282 2.761280 4.067562 0.000000 15 H 4.067561 3.816173 5.159391 1.097602 0.000000 16 H 2.761283 2.158754 3.816176 1.098221 1.850765 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): 4.0967315 3.2248925 2.1434722 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 138.9299023443 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000345 0.000000 0.000091 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) = 0.846918814761E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=2.80D-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=5.12D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-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=9.94D-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 0.001317802 0.000075447 0.000265552 2 6 0.001317791 -0.000075816 0.000265506 3 1 0.000172729 -0.000046159 0.000033055 4 1 0.000172729 0.000046117 0.000033045 5 6 -0.005870184 -0.000043392 -0.001713890 6 1 -0.000490643 0.000001219 -0.000141258 7 1 -0.000342394 -0.000004414 -0.000066430 8 6 -0.005870121 0.000044883 -0.001713870 9 1 -0.000490700 -0.000001093 -0.000141281 10 1 -0.000342327 0.000004511 -0.000066391 11 6 0.004350669 0.001285200 0.001407381 12 1 0.000104589 0.000173904 -0.000071072 13 1 0.000757448 0.000052053 0.000286689 14 6 0.004350595 -0.001286301 0.001407358 15 1 0.000757467 -0.000052234 0.000286698 16 1 0.000104551 -0.000173928 -0.000071093 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870184 RMS 0.001618809 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006453961 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.24175 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244310 0.723486 -0.272269 2 6 0 1.244159 -0.723734 -0.272310 3 1 0 1.817283 1.189877 -1.093243 4 1 0 1.817031 -1.190198 -1.093313 5 6 0 -1.722319 0.664948 -0.334944 6 1 0 -2.103052 1.258761 0.506842 7 1 0 -1.357417 1.256795 -1.185044 8 6 0 -1.722530 -0.664561 -0.334815 9 1 0 -2.103446 -1.258087 0.507090 10 1 0 -1.357823 -1.256690 -1.184802 11 6 0 0.568870 1.490143 0.591784 12 1 0 0.018491 1.084592 1.451139 13 1 0 0.547713 2.584036 0.503874 14 6 0 0.568564 -1.490300 0.591702 15 1 0 0.547178 -2.584184 0.503728 16 1 0 0.018277 -1.084685 1.451086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447220 0.000000 3 H 1.104454 2.159701 0.000000 4 H 2.159701 1.104454 2.380075 0.000000 5 C 2.967868 3.276027 3.657779 4.067393 0.000000 6 H 3.478270 3.967516 4.234861 4.891314 1.098260 7 H 2.808302 3.394669 3.176732 4.009154 1.098228 8 C 3.276083 2.967937 4.067484 3.657883 1.329508 9 H 3.967556 3.478428 4.891392 4.235097 2.133622 10 H 3.394835 2.808379 4.009411 3.176868 2.132559 11 C 1.338122 2.470612 2.118493 3.403188 2.605632 12 H 2.145498 2.782550 3.117790 3.857934 2.529154 13 H 2.132907 3.468262 2.471087 4.290340 3.088618 14 C 2.470612 1.338122 3.403188 2.118492 3.279011 15 H 3.468262 2.132907 4.290340 2.471086 4.051029 16 H 2.782551 2.145499 3.857936 3.117791 3.046439 6 7 8 9 10 6 H 0.000000 7 H 1.848906 0.000000 8 C 2.133623 2.132558 0.000000 9 H 2.516848 3.121619 1.098260 0.000000 10 H 3.121621 2.513485 1.098228 1.848906 0.000000 11 C 2.683267 2.630998 3.279001 3.834217 3.796511 12 H 2.328729 2.978631 3.046363 3.298787 3.784710 13 H 2.963599 2.871156 4.051023 4.668037 4.608023 14 C 3.834328 3.796414 2.605646 2.683416 2.630876 15 H 4.668185 4.607879 3.088637 2.963840 2.870958 16 H 3.298996 3.784738 2.529102 2.328713 2.978446 11 12 13 14 15 11 C 0.000000 12 H 1.098125 0.000000 13 H 1.097624 1.850870 0.000000 14 C 2.980443 2.769708 4.075336 0.000000 15 H 4.075336 3.825835 5.168220 1.097624 0.000000 16 H 2.769710 2.169278 3.825837 1.098125 1.850869 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): 4.0835454 3.1705172 2.1171879 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 138.6231645219 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000251 0.000000 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) = 0.838826796152E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=5.96D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.47D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-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 0.001406650 0.000046055 0.000283407 2 6 0.001406689 -0.000046428 0.000283397 3 1 0.000174355 -0.000034758 0.000040379 4 1 0.000174367 0.000034718 0.000040379 5 6 -0.005058187 -0.000027897 -0.001356818 6 1 -0.000442457 -0.000000130 -0.000118459 7 1 -0.000308651 -0.000004744 -0.000052902 8 6 -0.005058171 0.000029185 -0.001356780 9 1 -0.000442497 0.000000247 -0.000118472 10 1 -0.000308610 0.000004828 -0.000052872 11 6 0.003539698 0.000926973 0.001052185 12 1 0.000100223 0.000133847 -0.000061205 13 1 0.000588352 0.000024894 0.000213412 14 6 0.003539671 -0.000927881 0.001052158 15 1 0.000588377 -0.000025033 0.000213420 16 1 0.000100191 -0.000133875 -0.000061228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058187 RMS 0.001365494 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006473716 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.49110 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250118 0.723678 -0.271096 2 6 0 1.249968 -0.723928 -0.271137 3 1 0 1.825675 1.188533 -1.091322 4 1 0 1.825424 -1.188855 -1.091393 5 6 0 -1.741329 0.664751 -0.339762 6 1 0 -2.122558 1.258706 0.501660 7 1 0 -1.370892 1.256860 -1.187263 8 6 0 -1.741540 -0.664359 -0.339633 9 1 0 -2.122953 -1.258028 0.501908 10 1 0 -1.371296 -1.256753 -1.187020 11 6 0 0.581770 1.493133 0.595342 12 1 0 0.021949 1.089184 1.449237 13 1 0 0.572421 2.587584 0.512278 14 6 0 0.581464 -1.493293 0.595260 15 1 0 0.571886 -2.587737 0.512132 16 1 0 0.021733 -1.089278 1.449183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447607 0.000000 3 H 1.104594 2.159086 0.000000 4 H 2.159085 1.104594 2.377388 0.000000 5 C 2.992815 3.298635 3.682758 4.089319 0.000000 6 H 3.501192 3.987729 4.258058 4.910696 1.098230 7 H 2.827249 3.410530 3.198736 4.025811 1.098214 8 C 3.298691 2.992884 4.089409 3.682861 1.329110 9 H 3.987769 3.501351 4.910775 4.258295 2.133337 10 H 3.410694 2.827325 4.026065 3.198871 2.132357 11 C 1.337708 2.472374 2.117762 3.403646 2.637693 12 H 2.145119 2.784796 3.117329 3.859635 2.547511 13 H 2.132390 3.469714 2.469721 4.289903 3.126771 14 C 2.472374 1.337708 3.403647 2.117762 3.305569 15 H 3.469714 2.132390 4.289903 2.469720 4.081099 16 H 2.784797 2.145120 3.859636 3.117329 3.063548 6 7 8 9 10 6 H 0.000000 7 H 1.848639 0.000000 8 C 2.133338 2.132356 0.000000 9 H 2.516734 3.121467 1.098230 0.000000 10 H 3.121469 2.513613 1.098214 1.848639 0.000000 11 C 2.716086 2.654505 3.305559 3.859164 3.814859 12 H 2.350649 2.986512 3.063472 3.317747 3.793995 13 H 3.004819 2.904432 4.081090 4.696156 4.630828 14 C 3.859274 3.814765 2.637708 2.716236 2.654383 15 H 4.696304 4.630687 3.126792 3.005061 2.904237 16 H 3.317953 3.794024 2.547459 2.350636 2.986326 11 12 13 14 15 11 C 0.000000 12 H 1.098048 0.000000 13 H 1.097639 1.850977 0.000000 14 C 2.986425 2.776962 4.081730 0.000000 15 H 4.081730 3.834103 5.175321 1.097639 0.000000 16 H 2.776964 2.178462 3.834105 1.098048 1.850976 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): 4.0730415 3.1157109 2.0907775 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 138.3178145955 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000146 0.000000 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) = 0.831998404183E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.41D-08 Max=5.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-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 0.001473271 0.000025295 0.000294360 2 6 0.001473346 -0.000025672 0.000294372 3 1 0.000175619 -0.000025468 0.000046403 4 1 0.000175640 0.000025429 0.000046410 5 6 -0.004386900 -0.000016956 -0.001063664 6 1 -0.000398012 -0.000000873 -0.000098929 7 1 -0.000277058 -0.000004723 -0.000039881 8 6 -0.004386916 0.000018074 -0.001063609 9 1 -0.000398041 0.000000981 -0.000098936 10 1 -0.000277034 0.000004796 -0.000039857 11 6 0.002870648 0.000647016 0.000762372 12 1 0.000091302 0.000099021 -0.000055779 13 1 0.000451089 0.000010356 0.000155096 14 6 0.002870655 -0.000647765 0.000762342 15 1 0.000451117 -0.000010461 0.000155104 16 1 0.000091275 -0.000099050 -0.000055804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386916 RMS 0.001161978 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006153040 at pt 36 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.74042 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257155 0.723832 -0.269664 2 6 0 1.257005 -0.724083 -0.269705 3 1 0 1.835590 1.187420 -1.088740 4 1 0 1.835340 -1.187744 -1.088811 5 6 0 -1.760729 0.664580 -0.344168 6 1 0 -2.143146 1.258615 0.496631 7 1 0 -1.385032 1.256906 -1.189188 8 6 0 -1.760940 -0.664183 -0.344039 9 1 0 -2.143543 -1.257931 0.496878 10 1 0 -1.385435 -1.256795 -1.188944 11 6 0 0.594051 1.495524 0.598279 12 1 0 0.025538 1.092974 1.447001 13 1 0 0.594620 2.590331 0.519339 14 6 0 0.593745 -1.495688 0.598197 15 1 0 0.594087 -2.590490 0.519194 16 1 0 0.025320 -1.093069 1.446946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447915 0.000000 3 H 1.104711 2.158569 0.000000 4 H 2.158569 1.104711 2.375164 0.000000 5 C 3.019385 3.322747 3.709617 4.113066 0.000000 6 H 3.526365 4.009912 4.283551 4.932206 1.098210 7 H 2.847955 3.427846 3.222938 4.044403 1.098206 8 C 3.322802 3.019454 4.113154 3.709721 1.328763 9 H 4.009953 3.526524 4.932285 4.283789 2.133063 10 H 3.428008 2.848029 4.044655 3.223071 2.132175 11 C 1.337364 2.473775 2.117164 3.403969 2.669019 12 H 2.144782 2.786627 3.116921 3.861011 2.565649 13 H 2.131971 3.470833 2.468620 4.289450 3.162567 14 C 2.473775 1.337364 3.403969 2.117164 3.331420 15 H 3.470833 2.131970 4.289450 2.468620 4.109261 16 H 2.786628 2.144782 3.861012 3.116921 3.080161 6 7 8 9 10 6 H 0.000000 7 H 1.848438 0.000000 8 C 2.133064 2.132175 0.000000 9 H 2.516547 3.121309 1.098209 0.000000 10 H 3.121310 2.513701 1.098206 1.848438 0.000000 11 C 2.749310 2.677452 3.331408 3.884099 3.832466 12 H 2.373568 2.994340 3.080085 3.336825 3.802692 13 H 3.044560 2.935321 4.109251 4.723046 4.651798 14 C 3.884208 3.832373 2.669035 2.749462 2.677330 15 H 4.723194 4.651660 3.162590 3.044804 2.935129 16 H 3.337029 3.802720 2.565598 2.373558 2.994152 11 12 13 14 15 11 C 0.000000 12 H 1.097990 0.000000 13 H 1.097649 1.851078 0.000000 14 C 2.991212 2.782894 4.086779 0.000000 15 H 4.086779 3.840831 5.180821 1.097649 0.000000 16 H 2.782895 2.186044 3.840832 1.097990 1.851077 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): 4.0652983 3.0608150 2.0643424 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 138.0156209426 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= 0.000040 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) = 0.826172928907E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=2.60D-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=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.36D-08 Max=5.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-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 0.001512652 0.000011327 0.000299759 2 6 0.001512754 -0.000011704 0.000299785 3 1 0.000177009 -0.000018348 0.000052231 4 1 0.000177035 0.000018310 0.000052242 5 6 -0.003836529 -0.000009261 -0.000826730 6 1 -0.000358560 -0.000001320 -0.000082793 7 1 -0.000248298 -0.000004533 -0.000027933 8 6 -0.003836566 0.000010239 -0.000826664 9 1 -0.000358581 0.000001420 -0.000082793 10 1 -0.000248286 0.000004595 -0.000027912 11 6 0.002329987 0.000438386 0.000529704 12 1 0.000078760 0.000071077 -0.000055061 13 1 0.000344922 0.000003573 0.000110786 14 6 0.002330014 -0.000439003 0.000529670 15 1 0.000344950 -0.000003652 0.000110795 16 1 0.000078737 -0.000071104 -0.000055087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836566 RMS 0.001001263 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005650460 at pt 36 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 3.98974 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265399 0.723953 -0.267974 2 6 0 1.265250 -0.724207 -0.268015 3 1 0 1.847148 1.186537 -1.085398 4 1 0 1.846900 -1.186864 -1.085467 5 6 0 -1.780411 0.664431 -0.348109 6 1 0 -2.164653 1.258501 0.491815 7 1 0 -1.399647 1.256941 -1.190724 8 6 0 -1.780622 -0.664029 -0.347979 9 1 0 -2.165053 -1.257811 0.492063 10 1 0 -1.400049 -1.256826 -1.190479 11 6 0 0.605612 1.497360 0.600534 12 1 0 0.028933 1.095942 1.444216 13 1 0 0.614324 2.592387 0.525089 14 6 0 0.605306 -1.497526 0.600452 15 1 0 0.613791 -2.592551 0.524944 16 1 0 0.028714 -1.096039 1.444159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448160 0.000000 3 H 1.104806 2.158162 0.000000 4 H 2.158162 1.104806 2.373402 0.000000 5 C 3.047446 3.348251 3.738365 4.138644 0.000000 6 H 3.553630 4.033945 4.311302 4.955824 1.098196 7 H 2.870194 3.446449 3.249265 4.064889 1.098203 8 C 3.348305 3.047516 4.138731 3.738471 1.328459 9 H 4.033987 3.553791 4.955903 4.311542 2.132804 10 H 3.446609 2.870268 4.065138 3.249400 2.132015 11 C 1.337080 2.474845 2.116693 3.404182 2.699408 12 H 2.144486 2.788038 3.116578 3.862060 2.583091 13 H 2.131641 3.471673 2.467779 4.289041 3.195973 14 C 2.474845 1.337080 3.404182 2.116693 3.356408 15 H 3.471673 2.131640 4.289041 2.467779 4.135499 16 H 2.788039 2.144486 3.862061 3.116578 3.095870 6 7 8 9 10 6 H 0.000000 7 H 1.848291 0.000000 8 C 2.132805 2.132014 0.000000 9 H 2.516312 3.121153 1.098196 0.000000 10 H 3.121154 2.513766 1.098203 1.848291 0.000000 11 C 2.782668 2.699531 3.356396 3.908876 3.849148 12 H 2.396938 3.001611 3.095796 3.355640 3.810396 13 H 3.082705 2.963698 4.135487 4.748689 4.670900 14 C 3.908985 3.849057 2.699425 2.782822 2.699410 15 H 4.748837 4.670764 3.195999 3.082951 2.963509 16 H 3.355842 3.810425 2.583039 2.396929 3.001422 11 12 13 14 15 11 C 0.000000 12 H 1.097950 0.000000 13 H 1.097657 1.851168 0.000000 14 C 2.994886 2.787512 4.090617 0.000000 15 H 4.090617 3.846050 5.184937 1.097657 0.000000 16 H 2.787513 2.191981 3.846051 1.097950 1.851168 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): 4.0602368 3.0062792 2.0380114 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 137.7184505291 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = 0.821128722482E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-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 0.001525194 0.000002999 0.000302230 2 6 0.001525309 -0.000003372 0.000302263 3 1 0.000178078 -0.000013343 0.000058226 4 1 0.000178106 0.000013305 0.000058241 5 6 -0.003388229 -0.000003840 -0.000638188 6 1 -0.000324620 -0.000001658 -0.000069956 7 1 -0.000222525 -0.000004326 -0.000017255 8 6 -0.003388275 0.000004703 -0.000638113 9 1 -0.000324636 0.000001750 -0.000069954 10 1 -0.000222521 0.000004379 -0.000017237 11 6 0.001901702 0.000290627 0.000345141 12 1 0.000064447 0.000050482 -0.000058362 13 1 0.000265886 0.000000721 0.000078119 14 6 0.001901744 -0.000291138 0.000345108 15 1 0.000265913 -0.000000782 0.000078125 16 1 0.000064428 -0.000050507 -0.000058389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388275 RMS 0.000875782 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005181650 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 4.23905 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274751 0.724051 -0.266032 2 6 0 1.274602 -0.724306 -0.266073 3 1 0 1.860382 1.185859 -1.081220 4 1 0 1.860137 -1.186189 -1.081288 5 6 0 -1.800250 0.664301 -0.351556 6 1 0 -2.186918 1.258373 0.487244 7 1 0 -1.414512 1.256968 -1.191795 8 6 0 -1.800462 -0.663894 -0.351425 9 1 0 -2.187319 -1.257677 0.487492 10 1 0 -1.414914 -1.256850 -1.191548 11 6 0 0.616401 1.498726 0.602077 12 1 0 0.031825 1.098175 1.440688 13 1 0 0.631740 2.593888 0.529616 14 6 0 0.616095 -1.498895 0.601994 15 1 0 0.631209 -2.594057 0.529471 16 1 0 0.031604 -1.098272 1.440630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448357 0.000000 3 H 1.104881 2.157854 0.000000 4 H 2.157854 1.104881 2.372047 0.000000 5 C 3.076770 3.374945 3.768907 4.165964 0.000000 6 H 3.582747 4.059634 4.341196 4.981449 1.098189 7 H 2.893644 3.466085 3.277532 4.087120 1.098204 8 C 3.374998 3.076841 4.166049 3.769015 1.328194 9 H 4.059676 3.582910 4.981527 4.341437 2.132562 10 H 3.466244 2.893718 4.087366 3.277668 2.131875 11 C 1.336847 2.475638 2.116333 3.404315 2.728714 12 H 2.144231 2.789080 3.116301 3.862824 2.599401 13 H 2.131387 3.472292 2.467165 4.288701 3.227127 14 C 2.475638 1.336847 3.404315 2.116333 3.380444 15 H 3.472291 2.131387 4.288700 2.467164 4.159940 16 H 2.789081 2.144232 3.862824 3.116301 3.110351 6 7 8 9 10 6 H 0.000000 7 H 1.848185 0.000000 8 C 2.132563 2.131875 0.000000 9 H 2.516051 3.121006 1.098189 0.000000 10 H 3.121007 2.513819 1.098204 1.848185 0.000000 11 C 2.815946 2.720484 3.380431 3.933412 3.864781 12 H 2.420236 3.007836 3.110278 3.373903 3.816787 13 H 3.119332 2.989609 4.159926 4.773199 4.688218 14 C 3.933521 3.864691 2.728733 2.816102 2.720364 15 H 4.773348 4.688084 3.227156 3.119579 2.989423 16 H 3.374102 3.816815 2.599349 2.420228 3.007644 11 12 13 14 15 11 C 0.000000 12 H 1.097925 0.000000 13 H 1.097664 1.851245 0.000000 14 C 2.997621 2.790977 4.093453 0.000000 15 H 4.093453 3.849955 5.187945 1.097664 0.000000 16 H 2.790978 2.196447 3.849956 1.097925 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): 4.0576278 2.9525609 2.0119092 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 137.4278577017 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = 0.816687329124E-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=2.58D-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=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-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 0.001515269 -0.000000745 0.000304042 2 6 0.001515390 0.000000379 0.000304081 3 1 0.000178153 -0.000010205 0.000064373 4 1 0.000178182 0.000010168 0.000064391 5 6 -0.003024064 0.000000046 -0.000490014 6 1 -0.000296128 -0.000001994 -0.000060158 7 1 -0.000199626 -0.000004214 -0.000007804 8 6 -0.003024112 0.000000723 -0.000489933 9 1 -0.000296140 0.000002079 -0.000060152 10 1 -0.000199625 0.000004259 -0.000007787 11 6 0.001567588 0.000190728 0.000199620 12 1 0.000050310 0.000036527 -0.000064376 13 1 0.000208427 -0.000000449 0.000054266 14 6 0.001567631 -0.000191155 0.000199582 15 1 0.000208452 0.000000402 0.000054272 16 1 0.000050293 -0.000036549 -0.000064405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024112 RMS 0.000778064 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004917280 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.48838 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285061 0.724129 -0.263849 2 6 0 1.284913 -0.724387 -0.263889 3 1 0 1.875231 1.185342 -1.076176 4 1 0 1.874988 -1.185675 -1.076243 5 6 0 -1.820129 0.664188 -0.354506 6 1 0 -2.209808 1.258241 0.482910 7 1 0 -1.429405 1.256992 -1.192346 8 6 0 -1.820341 -0.663775 -0.354375 9 1 0 -2.210209 -1.257538 0.483159 10 1 0 -1.429806 -1.256871 -1.192098 11 6 0 0.626417 1.499730 0.602913 12 1 0 0.033981 1.099827 1.436284 13 1 0 0.647181 2.594977 0.533032 14 6 0 0.626112 -1.499903 0.602830 15 1 0 0.646653 -2.595150 0.532887 16 1 0 0.033759 -1.099925 1.436225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448516 0.000000 3 H 1.104941 2.157626 0.000000 4 H 2.157626 1.104941 2.371017 0.000000 5 C 3.107091 3.402593 3.801065 4.194852 0.000000 6 H 3.613451 4.086759 4.373054 5.008916 1.098187 7 H 2.917940 3.486462 3.307453 4.110853 1.098207 8 C 3.402645 3.107163 4.194935 3.801175 1.327963 9 H 4.086800 3.613615 5.008993 4.373298 2.132340 10 H 3.486619 2.918015 4.111097 3.307591 2.131755 11 C 1.336655 2.476219 2.116062 3.404394 2.756877 12 H 2.144016 2.789835 3.116083 3.863369 2.614276 13 H 2.131193 3.472746 2.466724 4.288427 3.256270 14 C 2.476219 1.336655 3.404394 2.116062 3.403509 15 H 3.472746 2.131193 4.288427 2.466724 4.182793 16 H 2.789835 2.144016 3.863370 3.116083 3.123414 6 7 8 9 10 6 H 0.000000 7 H 1.848111 0.000000 8 C 2.132341 2.131754 0.000000 9 H 2.515779 3.120871 1.098187 0.000000 10 H 3.120872 2.513864 1.098207 1.848111 0.000000 11 C 2.849015 2.740123 3.403495 3.957691 3.879300 12 H 2.443073 3.012623 3.123342 3.391461 3.821661 13 H 3.154641 3.013195 4.182778 4.796774 4.703902 14 C 3.957799 3.879211 2.756897 2.849172 2.740005 15 H 4.796924 4.703769 3.256301 3.154891 3.013013 16 H 3.391658 3.821687 2.614223 2.443066 3.012430 11 12 13 14 15 11 C 0.000000 12 H 1.097912 0.000000 13 H 1.097670 1.851312 0.000000 14 C 2.999633 2.793539 4.095529 0.000000 15 H 4.095529 3.852836 5.190127 1.097670 0.000000 16 H 2.793540 2.199752 3.852837 1.097912 1.851311 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): 4.0571495 2.9000387 1.9861361 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 137.1448590477 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000216 0.000000 -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) = 0.812711593740E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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= 44 RMS=8.25D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.64D-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 0.001488931 -0.000001049 0.000306278 2 6 0.001489050 0.000000691 0.000306317 3 1 0.000176812 -0.000008544 0.000070508 4 1 0.000176840 0.000008508 0.000070528 5 6 -0.002727501 0.000002960 -0.000374365 6 1 -0.000272589 -0.000002392 -0.000053037 7 1 -0.000179358 -0.000004264 0.000000608 8 6 -0.002727546 -0.000002269 -0.000374278 9 1 -0.000272598 0.000002471 -0.000053028 10 1 -0.000179359 0.000004304 0.000000624 11 6 0.001308925 0.000125369 0.000084974 12 1 0.000037745 0.000027781 -0.000071747 13 1 0.000166962 -0.000000959 0.000036728 14 6 0.001308969 -0.000125729 0.000084934 15 1 0.000166985 0.000000922 0.000036733 16 1 0.000037731 -0.000027800 -0.000071776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727546 RMS 0.000701455 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005071600 at pt 17 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.73772 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296169 0.724192 -0.261437 2 6 0 1.296022 -0.724453 -0.261477 3 1 0 1.891559 1.184942 -1.070276 4 1 0 1.891319 -1.185279 -1.070341 5 6 0 -1.839955 0.664089 -0.356981 6 1 0 -2.233230 1.258109 0.478778 7 1 0 -1.444118 1.257014 -1.192340 8 6 0 -1.840167 -0.663672 -0.356849 9 1 0 -2.233633 -1.257399 0.479028 10 1 0 -1.444519 -1.256890 -1.192090 11 6 0 0.635698 1.500479 0.603071 12 1 0 0.035276 1.101066 1.430940 13 1 0 0.660977 2.595779 0.535453 14 6 0 0.635394 -1.500654 0.602988 15 1 0 0.660450 -2.595955 0.535309 16 1 0 0.035052 -1.101165 1.430879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448645 0.000000 3 H 1.104989 2.157454 0.000000 4 H 2.157454 1.104989 2.370221 0.000000 5 C 3.138155 3.430965 3.834615 4.225097 0.000000 6 H 3.645496 4.115112 4.406678 5.038037 1.098188 7 H 2.942729 3.507290 3.338688 4.135797 1.098213 8 C 3.431016 3.138227 4.225178 3.834727 1.327761 9 H 4.115154 3.645661 5.038113 4.406923 2.132137 10 H 3.507445 2.942804 4.136037 3.338827 2.131651 11 C 1.336494 2.476650 2.115855 3.404437 2.783902 12 H 2.143834 2.790390 3.115912 3.863765 2.627566 13 H 2.131042 3.473085 2.466406 4.288206 3.283676 14 C 2.476649 1.336494 3.404437 2.115855 3.425639 15 H 3.473084 2.131042 4.288206 2.466406 4.204294 16 H 2.790391 2.143835 3.863766 3.115912 3.134998 6 7 8 9 10 6 H 0.000000 7 H 1.848063 0.000000 8 C 2.132138 2.131650 0.000000 9 H 2.515508 3.120749 1.098188 0.000000 10 H 3.120750 2.513904 1.098213 1.848063 0.000000 11 C 2.881830 2.758335 3.425625 3.981751 3.892685 12 H 2.465237 3.015713 3.134928 3.408290 3.824923 13 H 3.188889 3.034631 4.204277 4.819640 4.718112 14 C 3.981859 3.892596 2.783923 2.881988 2.758218 15 H 4.819791 4.717981 3.283710 3.189141 3.034452 16 H 3.408486 3.824949 2.627512 2.465230 3.015518 11 12 13 14 15 11 C 0.000000 12 H 1.097910 0.000000 13 H 1.097676 1.851369 0.000000 14 C 3.001133 2.795460 4.097069 0.000000 15 H 4.097069 3.854992 5.191734 1.097676 0.000000 16 H 2.795460 2.202232 3.854993 1.097910 1.851368 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): 4.0584625 2.8489734 1.9607629 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 136.8699511878 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000272 0.000000 -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) = 0.809099522686E-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=1.81D-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=4.45D-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= 44 RMS=8.23D-08 Max=4.92D-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 0.001451953 0.000000990 0.000308981 2 6 0.001452064 -0.000001337 0.000309019 3 1 0.000174001 -0.000007929 0.000076435 4 1 0.000174026 0.000007894 0.000076456 5 6 -0.002484065 0.000005316 -0.000284116 6 1 -0.000253278 -0.000002901 -0.000048209 7 1 -0.000161413 -0.000004510 0.000008237 8 6 -0.002484103 -0.000004689 -0.000284026 9 1 -0.000253283 0.000002975 -0.000048199 10 1 -0.000161415 0.000004545 0.000008253 11 6 0.001108497 0.000083034 -0.000005585 12 1 0.000027416 0.000022663 -0.000079439 13 1 0.000136819 -0.000001202 0.000023642 14 6 0.001108536 -0.000083340 -0.000005627 15 1 0.000136839 0.000001171 0.000023646 16 1 0.000027404 -0.000022680 -0.000079468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484103 RMS 0.000640528 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005722252 at pt 17 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.98709 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307923 0.724243 -0.258811 2 6 0 1.307777 -0.724507 -0.258851 3 1 0 1.909192 1.184622 -1.063559 4 1 0 1.908954 -1.184962 -1.063623 5 6 0 -1.859663 0.664003 -0.359013 6 1 0 -2.257138 1.257981 0.474791 7 1 0 -1.458474 1.257033 -1.191752 8 6 0 -1.859875 -0.663580 -0.358881 9 1 0 -2.257542 -1.257264 0.475042 10 1 0 -1.458875 -1.256906 -1.191500 11 6 0 0.644306 1.501057 0.602599 12 1 0 0.035673 1.102035 1.424647 13 1 0 0.673421 2.596389 0.536990 14 6 0 0.644002 -1.501235 0.602516 15 1 0 0.672896 -2.596568 0.536846 16 1 0 0.035447 -1.102135 1.424584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448750 0.000000 3 H 1.105030 2.157319 0.000000 4 H 2.157319 1.105030 2.369584 0.000000 5 C 3.169743 3.459865 3.869327 4.256480 0.000000 6 H 3.678683 4.144528 4.441870 5.068631 1.098192 7 H 2.967691 3.528306 3.370882 4.161650 1.098222 8 C 3.459915 3.169816 4.256558 3.869441 1.327583 9 H 4.144569 3.678849 5.068705 4.442117 2.131953 10 H 3.528460 2.967768 4.161887 3.371024 2.131562 11 C 1.336359 2.476979 2.115692 3.404458 2.809843 12 H 2.143684 2.790819 3.115777 3.864069 2.639245 13 H 2.130920 3.473344 2.466166 4.288021 3.309600 14 C 2.476979 1.336359 3.404458 2.115692 3.446901 15 H 3.473344 2.130920 4.288020 2.466165 4.224659 16 H 2.790819 2.143684 3.864069 3.115777 3.145140 6 7 8 9 10 6 H 0.000000 7 H 1.848034 0.000000 8 C 2.131953 2.131561 0.000000 9 H 2.515246 3.120641 1.098192 0.000000 10 H 3.120642 2.513939 1.098222 1.848034 0.000000 11 C 2.914413 2.775054 3.446886 4.005663 3.904936 12 H 2.486671 3.016959 3.145071 3.424453 3.826553 13 H 3.222326 3.054079 4.224639 4.842007 4.730988 14 C 4.005771 3.904848 2.809866 2.914572 2.774938 15 H 4.842159 4.730859 3.309637 3.222580 3.053903 16 H 3.424647 3.826577 2.639190 2.486664 3.016762 11 12 13 14 15 11 C 0.000000 12 H 1.097915 0.000000 13 H 1.097681 1.851419 0.000000 14 C 3.002292 2.796958 4.098253 0.000000 15 H 4.098253 3.856671 5.192957 1.097681 0.000000 16 H 2.796959 2.204170 3.856671 1.097915 1.851419 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): 4.0612667 2.7995116 1.9358364 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 136.6032652062 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000316 0.000000 -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) = 0.805776642785E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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= 42 RMS=8.20D-08 Max=4.93D-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=9.40D-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 0.001408832 0.000004458 0.000311730 2 6 0.001408933 -0.000004794 0.000311766 3 1 0.000169919 -0.000007980 0.000081992 4 1 0.000169942 0.000007946 0.000082014 5 6 -0.002281725 0.000007423 -0.000213233 6 1 -0.000237415 -0.000003561 -0.000045337 7 1 -0.000145457 -0.000004975 0.000015366 8 6 -0.002281753 -0.000006850 -0.000213142 9 1 -0.000237418 0.000003629 -0.000045326 10 1 -0.000145458 0.000005006 0.000015382 11 6 0.000951878 0.000055036 -0.000077476 12 1 0.000019403 0.000019848 -0.000086826 13 1 0.000114499 -0.000001336 0.000013731 14 6 0.000951912 -0.000055298 -0.000077519 15 1 0.000114516 0.000001311 0.000013735 16 1 0.000019392 -0.000019862 -0.000086855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281753 RMS 0.000591125 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006728590 at pt 17 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 5.23646 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320193 0.724285 -0.255990 2 6 0 1.320047 -0.724552 -0.256030 3 1 0 1.927947 1.184353 -1.056079 4 1 0 1.927712 -1.184698 -1.056142 5 6 0 -1.879210 0.663927 -0.360641 6 1 0 -2.281520 1.257861 0.470882 7 1 0 -1.472321 1.257050 -1.190558 8 6 0 -1.879423 -0.663500 -0.360508 9 1 0 -2.281924 -1.257137 0.471134 10 1 0 -1.472723 -1.256920 -1.190305 11 6 0 0.652306 1.501525 0.601548 12 1 0 0.035198 1.102835 1.417430 13 1 0 0.684754 2.596875 0.537745 14 6 0 0.652003 -1.501705 0.601464 15 1 0 0.684231 -2.597057 0.537600 16 1 0 0.034971 -1.102935 1.417365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448837 0.000000 3 H 1.105066 2.157206 0.000000 4 H 2.157206 1.105066 2.369051 0.000000 5 C 3.201683 3.489135 3.904987 4.288799 0.000000 6 H 3.712866 4.174883 4.478462 5.100542 1.098199 7 H 2.992555 3.549283 3.403703 4.188129 1.098233 8 C 3.489185 3.201757 4.288875 3.905103 1.327427 9 H 4.174924 3.713032 5.100615 4.478711 2.131787 10 H 3.549436 2.992633 4.188363 3.403847 2.131485 11 C 1.336243 2.477244 2.115558 3.404466 2.834776 12 H 2.143559 2.791173 3.115668 3.864320 2.649365 13 H 2.130818 3.473550 2.465972 4.287856 3.334261 14 C 2.477244 1.336243 3.404466 2.115558 3.467369 15 H 3.473550 2.130818 4.287856 2.465972 4.244065 16 H 2.791173 2.143559 3.864321 3.115669 3.153918 6 7 8 9 10 6 H 0.000000 7 H 1.848022 0.000000 8 C 2.131787 2.131484 0.000000 9 H 2.514998 3.120547 1.098199 0.000000 10 H 3.120548 2.513970 1.098233 1.848022 0.000000 11 C 2.946826 2.790243 3.467353 4.029508 3.916058 12 H 2.507423 3.016289 3.153851 3.440058 3.826559 13 H 3.255182 3.071667 4.244043 4.864054 4.742636 14 C 4.029616 3.915970 2.834800 2.946986 2.790128 15 H 4.864208 4.742508 3.334301 3.255438 3.071494 16 H 3.440250 3.826581 2.649309 2.507416 3.016090 11 12 13 14 15 11 C 0.000000 12 H 1.097925 0.000000 13 H 1.097685 1.851466 0.000000 14 C 3.003230 2.798191 4.099206 0.000000 15 H 4.099206 3.858049 5.193932 1.097685 0.000000 16 H 2.798192 2.205770 3.858049 1.097925 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): 4.0653262 2.7517123 1.9113867 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 136.3447335970 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000349 0.000000 -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) = 0.802688875666E-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=1.80D-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=4.42D-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=8.18D-08 Max=4.93D-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 0.001362634 0.000008695 0.000314104 2 6 0.001362723 -0.000009021 0.000314138 3 1 0.000164857 -0.000008411 0.000087083 4 1 0.000164877 0.000008379 0.000087105 5 6 -0.002110898 0.000009519 -0.000156885 6 1 -0.000224283 -0.000004416 -0.000044166 7 1 -0.000131163 -0.000005681 0.000022288 8 6 -0.002110913 -0.000008993 -0.000156792 9 1 -0.000224284 0.000004479 -0.000044154 10 1 -0.000131163 0.000005710 0.000022303 11 6 0.000827768 0.000035541 -0.000134989 12 1 0.000013468 0.000018378 -0.000093614 13 1 0.000097554 -0.000001444 0.000006126 14 6 0.000827793 -0.000035767 -0.000135034 15 1 0.000097569 0.000001422 0.000006129 16 1 0.000013460 -0.000018390 -0.000093642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110913 RMS 0.000550176 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008056749 at pt 17 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.48586 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332872 0.724320 -0.252989 2 6 0 1.332728 -0.724590 -0.253028 3 1 0 1.947657 1.184119 -1.047889 4 1 0 1.947424 -1.184468 -1.047950 5 6 0 -1.898570 0.663861 -0.361900 6 1 0 -2.306391 1.257749 0.466976 7 1 0 -1.485526 1.257063 -1.188733 8 6 0 -1.898782 -0.663429 -0.361766 9 1 0 -2.306796 -1.257019 0.467229 10 1 0 -1.485928 -1.256931 -1.188478 11 6 0 0.659763 1.501922 0.599968 12 1 0 0.033908 1.103529 1.409327 13 1 0 0.695162 2.597279 0.537810 14 6 0 0.659460 -1.502103 0.599883 15 1 0 0.694640 -2.597464 0.537666 16 1 0 0.033679 -1.103630 1.409260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448910 0.000000 3 H 1.105098 2.157107 0.000000 4 H 2.157107 1.105098 2.368588 0.000000 5 C 3.233842 3.518655 3.941410 4.321881 0.000000 6 H 3.747951 4.206098 4.516322 5.133651 1.098207 7 H 3.017085 3.570020 3.436845 4.214979 1.098247 8 C 3.518703 3.233918 4.321955 3.941527 1.327289 9 H 4.206138 3.748117 5.133722 4.516572 2.131638 10 H 3.570172 3.017163 4.215210 3.436991 2.131418 11 C 1.336142 2.477466 2.115443 3.404467 2.858777 12 H 2.143456 2.791483 3.115580 3.864543 2.658011 13 H 2.130730 3.473719 2.465807 4.287704 3.357831 14 C 2.477466 1.336142 3.404467 2.115443 3.487111 15 H 3.473719 2.130730 4.287704 2.465807 4.262651 16 H 2.791483 2.143456 3.864543 3.115580 3.161427 6 7 8 9 10 6 H 0.000000 7 H 1.848024 0.000000 8 C 2.131639 2.131418 0.000000 9 H 2.514768 3.120465 1.098207 0.000000 10 H 3.120465 2.513994 1.098247 1.848024 0.000000 11 C 2.979158 2.803868 3.487095 4.053374 3.926041 12 H 2.527609 3.013663 3.161361 3.455232 3.824953 13 H 3.287656 3.087479 4.262628 4.885933 4.753120 14 C 4.053483 3.925953 2.858802 2.979318 2.803753 15 H 4.886088 4.752994 3.357873 3.287913 3.087309 16 H 3.455422 3.824974 2.657954 2.527602 3.013462 11 12 13 14 15 11 C 0.000000 12 H 1.097941 0.000000 13 H 1.097690 1.851509 0.000000 14 C 3.004025 2.799256 4.100007 0.000000 15 H 4.100007 3.859237 5.194742 1.097690 0.000000 16 H 2.799257 2.207159 3.859237 1.097941 1.851509 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): 4.0704711 2.7055783 1.8874327 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 136.0942143293 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000375 0.000000 -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) = 0.799796774591E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.93D-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=9.20D-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 0.001315250 0.000013280 0.000315860 2 6 0.001315328 -0.000013594 0.000315891 3 1 0.000159094 -0.000009043 0.000091680 4 1 0.000159111 0.000009011 0.000091702 5 6 -0.001964172 0.000011807 -0.000111339 6 1 -0.000213266 -0.000005517 -0.000044536 7 1 -0.000118249 -0.000006666 0.000029296 8 6 -0.001964174 -0.000011321 -0.000111246 9 1 -0.000213263 0.000005575 -0.000044523 10 1 -0.000118246 0.000006692 0.000029312 11 6 0.000727690 0.000020958 -0.000181510 12 1 0.000009262 0.000017651 -0.000099720 13 1 0.000084330 -0.000001568 0.000000217 14 6 0.000727707 -0.000021153 -0.000181556 15 1 0.000084343 0.000001550 0.000000220 16 1 0.000009254 -0.000017661 -0.000099749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964174 RMS 0.000515470 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009673593 at pt 17 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.73526 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345876 0.724349 -0.249824 2 6 0 1.345733 -0.724621 -0.249863 3 1 0 1.968171 1.183910 -1.039039 4 1 0 1.967941 -1.184263 -1.039098 5 6 0 -1.917725 0.663802 -0.362822 6 1 0 -2.331793 1.257647 0.462996 7 1 0 -1.497966 1.257072 -1.186238 8 6 0 -1.917937 -0.663366 -0.362687 9 1 0 -2.332197 -1.256910 0.463251 10 1 0 -1.498367 -1.256938 -1.185982 11 6 0 0.666732 1.502269 0.597903 12 1 0 0.031867 1.104155 1.400379 13 1 0 0.704785 2.597626 0.537265 14 6 0 0.666428 -1.502452 0.597818 15 1 0 0.704265 -2.597814 0.537121 16 1 0 0.031637 -1.104256 1.400311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448970 0.000000 3 H 1.105127 2.157016 0.000000 4 H 2.157016 1.105127 2.368173 0.000000 5 C 3.266118 3.548328 3.978438 4.355582 0.000000 6 H 3.783883 4.238130 4.555352 5.167874 1.098216 7 H 3.041069 3.590338 3.470032 4.241966 1.098263 8 C 3.548375 3.266194 4.355653 3.978557 1.327168 9 H 4.238170 3.784049 5.167943 4.555603 2.131506 10 H 3.590488 3.041148 4.242195 3.470180 2.131360 11 C 1.336053 2.477658 2.115343 3.404464 2.881915 12 H 2.143372 2.791767 3.115508 3.864749 2.665277 13 H 2.130651 3.473861 2.465658 4.287560 3.380442 14 C 2.477658 1.336053 3.404464 2.115343 3.506186 15 H 3.473861 2.130651 4.287560 2.465658 4.280522 16 H 2.791767 2.143372 3.864750 3.115508 3.167756 6 7 8 9 10 6 H 0.000000 7 H 1.848037 0.000000 8 C 2.131506 2.131360 0.000000 9 H 2.514557 3.120394 1.098216 0.000000 10 H 3.120395 2.514011 1.098263 1.848037 0.000000 11 C 3.011509 2.815883 3.506169 4.077349 3.934860 12 H 2.547378 3.009046 3.167692 3.470106 3.821732 13 H 3.319919 3.101557 4.280497 4.907768 4.762470 14 C 4.077457 3.934773 2.881941 3.011669 2.815769 15 H 4.907924 4.762345 3.380486 3.320178 3.101389 16 H 3.470294 3.821752 2.665217 2.547370 3.008842 11 12 13 14 15 11 C 0.000000 12 H 1.097959 0.000000 13 H 1.097694 1.851551 0.000000 14 C 3.004722 2.800209 4.100705 0.000000 15 H 4.100705 3.860298 5.195440 1.097694 0.000000 16 H 2.800210 2.208410 3.860299 1.097960 1.851551 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): 4.0765860 2.6610814 1.8639867 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 135.8515668727 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 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) = 0.797071193972E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=1.86D-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=8.15D-08 Max=4.93D-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 0.001267776 0.000017964 0.000316947 2 6 0.001267839 -0.000018269 0.000316974 3 1 0.000152849 -0.000009767 0.000095811 4 1 0.000152862 0.000009736 0.000095832 5 6 -0.001835937 0.000014478 -0.000073783 6 1 -0.000203851 -0.000006932 -0.000046390 7 1 -0.000106488 -0.000007985 0.000036695 8 6 -0.001835924 -0.000014028 -0.000073691 9 1 -0.000203846 0.000006985 -0.000046377 10 1 -0.000106484 0.000008010 0.000036710 11 6 0.000645435 0.000009227 -0.000219708 12 1 0.000006436 0.000017322 -0.000105180 13 1 0.000073725 -0.000001725 -0.000004440 14 6 0.000645445 -0.000009396 -0.000219755 15 1 0.000073734 0.000001709 -0.000004438 16 1 0.000006430 -0.000017331 -0.000105207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835937 RMS 0.000485429 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011573121 at pt 17 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.98466 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359136 0.724373 -0.246509 2 6 0 1.358993 -0.724648 -0.246548 3 1 0 1.989364 1.183719 -1.029568 4 1 0 1.989136 -1.184077 -1.029626 5 6 0 -1.936662 0.663751 -0.363431 6 1 0 -2.357781 1.257556 0.458858 7 1 0 -1.509515 1.257078 -1.183023 8 6 0 -1.936874 -0.663310 -0.363295 9 1 0 -2.358185 -1.256811 0.459115 10 1 0 -1.509916 -1.256942 -1.182765 11 6 0 0.673258 1.502580 0.595389 12 1 0 0.029142 1.104730 1.390621 13 1 0 0.713728 2.597932 0.536175 14 6 0 0.672955 -1.502765 0.595304 15 1 0 0.713209 -2.598122 0.536031 16 1 0 0.028910 -1.104830 1.390551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449021 0.000000 3 H 1.105154 2.156931 0.000000 4 H 2.156931 1.105155 2.367796 0.000000 5 C 3.298429 3.578080 4.015941 4.389781 0.000000 6 H 3.820641 4.270965 4.595490 5.203157 1.098228 7 H 3.064310 3.610065 3.503011 4.268879 1.098282 8 C 3.578126 3.298505 4.389849 4.016061 1.327061 9 H 4.271003 3.820807 5.203224 4.595741 2.131389 10 H 3.610213 3.064389 4.269104 3.503159 2.131310 11 C 1.335975 2.477829 2.115253 3.404458 2.904247 12 H 2.143304 2.792033 3.115449 3.864946 2.671244 13 H 2.130580 3.473984 2.465522 4.287422 3.402193 14 C 2.477829 1.335975 3.404458 2.115253 3.524636 15 H 3.473984 2.130580 4.287422 2.465521 4.297751 16 H 2.792034 2.143304 3.864947 3.115450 3.172980 6 7 8 9 10 6 H 0.000000 7 H 1.848061 0.000000 8 C 2.131390 2.131309 0.000000 9 H 2.514366 3.120336 1.098228 0.000000 10 H 3.120336 2.514020 1.098282 1.848061 0.000000 11 C 3.043990 2.826220 3.524619 4.101518 3.942466 12 H 2.566893 3.002386 3.172917 3.484811 3.816871 13 H 3.352127 3.113895 4.297725 4.929668 4.770681 14 C 4.101627 3.942379 2.904273 3.044149 2.826107 15 H 4.929826 4.770557 3.402238 3.352386 3.113728 16 H 3.484998 3.816890 2.671184 2.566884 3.002179 11 12 13 14 15 11 C 0.000000 12 H 1.097982 0.000000 13 H 1.097698 1.851591 0.000000 14 C 3.005345 2.801080 4.101326 0.000000 15 H 4.101326 3.861267 5.196054 1.097698 0.000000 16 H 2.801081 2.209560 3.861267 1.097982 1.851592 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): 4.0835978 2.6181819 1.8410570 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 135.6166963780 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 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) = 0.794490148983E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-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=8.13D-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 0.001220797 0.000022628 0.000317427 2 6 0.001220846 -0.000022922 0.000317451 3 1 0.000146280 -0.000010527 0.000099534 4 1 0.000146290 0.000010497 0.000099553 5 6 -0.001722003 0.000017737 -0.000042125 6 1 -0.000195614 -0.000008748 -0.000049772 7 1 -0.000095730 -0.000009721 0.000044808 8 6 -0.001721975 -0.000017319 -0.000042034 9 1 -0.000195606 0.000008796 -0.000049759 10 1 -0.000095723 0.000009746 0.000044823 11 6 0.000576525 -0.000000784 -0.000251660 12 1 0.000004696 0.000017209 -0.000110079 13 1 0.000064997 -0.000001914 -0.000008178 14 6 0.000576526 0.000000638 -0.000251708 15 1 0.000065004 0.000001900 -0.000008177 16 1 0.000004691 -0.000017215 -0.000110104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722003 RMS 0.000458938 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013790078 at pt 17 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 6.23407 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372597 0.724393 -0.243056 2 6 0 1.372454 -0.724672 -0.243094 3 1 0 2.011129 1.183543 -1.019510 4 1 0 2.010903 -1.183906 -1.019567 5 6 0 -1.955367 0.663706 -0.363744 6 1 0 -2.384429 1.257474 0.454472 7 1 0 -1.520044 1.257080 -1.179019 8 6 0 -1.955579 -0.663260 -0.363607 9 1 0 -2.384832 -1.256722 0.454731 10 1 0 -1.520443 -1.256941 -1.178759 11 6 0 0.679378 1.502861 0.592454 12 1 0 0.025790 1.105263 1.380081 13 1 0 0.722069 2.598205 0.534589 14 6 0 0.679074 -1.503048 0.592368 15 1 0 0.721551 -2.598397 0.534445 16 1 0 0.025556 -1.105363 1.380009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449065 0.000000 3 H 1.105180 2.156852 0.000000 4 H 2.156852 1.105180 2.367449 0.000000 5 C 3.330704 3.607845 4.053807 4.424372 0.000000 6 H 3.858233 4.304611 4.636703 5.239472 1.098241 7 H 3.086609 3.629028 3.535538 4.295512 1.098304 8 C 3.607889 3.330780 4.424439 4.053928 1.326966 9 H 4.304648 3.858398 5.239537 4.636954 2.131287 10 H 3.629175 3.086687 4.295734 3.535687 2.131266 11 C 1.335905 2.477983 2.115172 3.404451 2.925812 12 H 2.143251 2.792286 3.115403 3.865136 2.675982 13 H 2.130514 3.474090 2.465394 4.287291 3.423150 14 C 2.477983 1.335905 3.404451 2.115172 3.542492 15 H 3.474090 2.130514 4.287290 2.465394 4.314388 16 H 2.792287 2.143251 3.865137 3.115403 3.177158 6 7 8 9 10 6 H 0.000000 7 H 1.848095 0.000000 8 C 2.131287 2.131265 0.000000 9 H 2.514196 3.120288 1.098241 0.000000 10 H 3.120289 2.514021 1.098304 1.848096 0.000000 11 C 3.076714 2.834781 3.542475 4.125972 3.948787 12 H 2.586324 2.993600 3.177096 3.499477 3.810316 13 H 3.384422 3.124443 4.314361 4.951734 4.777717 14 C 4.126081 3.948701 2.925838 3.076872 2.834667 15 H 4.951893 4.777594 3.423196 3.384680 3.124277 16 H 3.499663 3.810333 2.675920 2.586314 2.993390 11 12 13 14 15 11 C 0.000000 12 H 1.098006 0.000000 13 H 1.097702 1.851631 0.000000 14 C 3.005909 2.801885 4.101885 0.000000 15 H 4.101885 3.862160 5.196602 1.097702 0.000000 16 H 2.801885 2.210626 3.862160 1.098007 1.851631 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): 4.0914638 2.5768394 1.8186506 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 135.3895794675 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 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) = 0.792036569559E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=4.40D-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=8.12D-08 Max=4.92D-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=8.95D-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 0.001174625 0.000027221 0.000317423 2 6 0.001174659 -0.000027506 0.000317443 3 1 0.000139498 -0.000011301 0.000102915 4 1 0.000139505 0.000011271 0.000102932 5 6 -0.001619274 0.000021820 -0.000014817 6 1 -0.000188180 -0.000011084 -0.000054830 7 1 -0.000085909 -0.000011986 0.000053994 8 6 -0.001619232 -0.000021431 -0.000014728 9 1 -0.000188170 0.000011126 -0.000054817 10 1 -0.000085899 0.000012012 0.000054008 11 6 0.000517734 -0.000009687 -0.000278971 12 1 0.000003809 0.000017218 -0.000114513 13 1 0.000057650 -0.000002129 -0.000011242 14 6 0.000517727 0.000009561 -0.000279019 15 1 0.000057654 0.000002116 -0.000011242 16 1 0.000003805 -0.000017222 -0.000114536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619274 RMS 0.000435219 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016406948 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 6.48348 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386209 0.724410 -0.239473 2 6 0 1.386067 -0.724692 -0.239511 3 1 0 2.033374 1.183381 -1.008888 4 1 0 2.033149 -1.183749 -1.008943 5 6 0 -1.973825 0.663666 -0.363773 6 1 0 -2.411823 1.257403 0.449739 7 1 0 -1.529411 1.257077 -1.174138 8 6 0 -1.974036 -0.663216 -0.363635 9 1 0 -2.412224 -1.256644 0.449999 10 1 0 -1.529809 -1.256937 -1.173876 11 6 0 0.685118 1.503117 0.589116 12 1 0 0.021859 1.105759 1.368779 13 1 0 0.729864 2.598450 0.532546 14 6 0 0.684814 -1.503305 0.589030 15 1 0 0.729346 -2.598644 0.532402 16 1 0 0.021624 -1.105858 1.368705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449102 0.000000 3 H 1.105204 2.156777 0.000000 4 H 2.156777 1.105204 2.367130 0.000000 5 C 3.362882 3.637562 4.091934 4.459264 0.000000 6 H 3.896683 4.339093 4.678979 5.276813 1.098256 7 H 3.107760 3.647046 3.567376 4.321661 1.098331 8 C 3.637605 3.362957 4.459328 4.092055 1.326882 9 H 4.339129 3.896847 5.276875 4.679228 2.131199 10 H 3.647192 3.107838 4.321880 3.567525 2.131228 11 C 1.335842 2.478122 2.115099 3.404443 2.946635 12 H 2.143210 2.792528 3.115367 3.865320 2.679541 13 H 2.130453 3.474184 2.465275 4.287164 3.443358 14 C 2.478121 1.335842 3.404443 2.115099 3.559770 15 H 3.474183 2.130453 4.287164 2.465274 4.330466 16 H 2.792528 2.143211 3.865320 3.115368 3.180333 6 7 8 9 10 6 H 0.000000 7 H 1.848141 0.000000 8 C 2.131199 2.131227 0.000000 9 H 2.514046 3.120252 1.098256 0.000000 10 H 3.120252 2.514014 1.098331 1.848141 0.000000 11 C 3.109798 2.841432 3.559752 4.150802 3.953724 12 H 2.605846 2.982576 3.180272 3.514237 3.801986 13 H 3.416937 3.133109 4.330437 4.974061 4.783514 14 C 4.150911 3.953639 2.946660 3.109954 2.841318 15 H 4.974220 4.783392 3.443405 3.417194 3.132944 16 H 3.514422 3.802002 2.679477 2.605834 2.982362 11 12 13 14 15 11 C 0.000000 12 H 1.098034 0.000000 13 H 1.097706 1.851670 0.000000 14 C 3.006422 2.802629 4.102391 0.000000 15 H 4.102391 3.862987 5.197094 1.097706 0.000000 16 H 2.802630 2.211617 3.862987 1.098034 1.851670 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): 4.1001634 2.5370201 1.7967753 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 135.1702791840 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 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) = 0.789696696390E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-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=4.40D-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=8.11D-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 0.001129420 0.000031730 0.000317059 2 6 0.001129439 -0.000032005 0.000317074 3 1 0.000132579 -0.000012076 0.000106016 4 1 0.000132584 0.000012046 0.000106032 5 6 -0.001525496 0.000027018 0.000009274 6 1 -0.000181190 -0.000014090 -0.000061813 7 1 -0.000077056 -0.000014935 0.000064659 8 6 -0.001525439 -0.000026655 0.000009358 9 1 -0.000181176 0.000014126 -0.000061798 10 1 -0.000077044 0.000014962 0.000064674 11 6 0.000466762 -0.000017818 -0.000302853 12 1 0.000003596 0.000017301 -0.000118564 13 1 0.000051340 -0.000002361 -0.000013817 14 6 0.000466748 0.000017710 -0.000302900 15 1 0.000051342 0.000002349 -0.000013818 16 1 0.000003592 -0.000017303 -0.000118584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525496 RMS 0.000413737 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 = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019561544 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 6.73289 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399931 0.724425 -0.235769 2 6 0 1.399789 -0.724710 -0.235807 3 1 0 2.056017 1.183231 -0.997722 4 1 0 2.055793 -1.183605 -0.997777 5 6 0 -1.992018 0.663631 -0.363525 6 1 0 -2.440057 1.257341 0.444543 7 1 0 -1.537460 1.257069 -1.168268 8 6 0 -1.992228 -0.663177 -0.363386 9 1 0 -2.440457 -1.256575 0.444806 10 1 0 -1.537857 -1.256927 -1.168004 11 6 0 0.690497 1.503350 0.585390 12 1 0 0.017393 1.106220 1.356729 13 1 0 0.737152 2.598671 0.530072 14 6 0 0.690193 -1.503539 0.585303 15 1 0 0.736634 -2.598867 0.529928 16 1 0 0.017157 -1.106318 1.356654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449135 0.000000 3 H 1.105226 2.156708 0.000000 4 H 2.156708 1.105226 2.366836 0.000000 5 C 3.394898 3.667173 4.130227 4.494367 0.000000 6 H 3.936030 4.374451 4.722320 5.315184 1.098274 7 H 3.127543 3.663927 3.598279 4.347117 1.098363 8 C 3.667215 3.394973 4.494428 4.130348 1.326808 9 H 4.374485 3.936191 5.315244 4.722567 2.131124 10 H 3.664070 3.127620 4.347332 3.598427 2.131195 11 C 1.335786 2.478247 2.115033 3.404435 2.966724 12 H 2.143182 2.792757 3.115342 3.865498 2.681957 13 H 2.130396 3.474265 2.465163 4.287044 3.462840 14 C 2.478247 1.335786 3.404435 2.115033 3.576473 15 H 3.474265 2.130396 4.287044 2.465163 4.345997 16 H 2.792758 2.143182 3.865498 3.115342 3.182534 6 7 8 9 10 6 H 0.000000 7 H 1.848199 0.000000 8 C 2.131124 2.131195 0.000000 9 H 2.513917 3.120227 1.098274 0.000000 10 H 3.120228 2.513997 1.098363 1.848200 0.000000 11 C 3.143363 2.846008 3.576454 4.176101 3.957156 12 H 2.625640 2.969164 3.182474 3.529226 3.791773 13 H 3.449803 3.139764 4.345968 4.996738 4.787982 14 C 4.176211 3.957070 2.966749 3.143517 2.845893 15 H 4.996899 4.787861 3.462888 3.450058 3.139599 16 H 3.529410 3.791789 2.681892 2.625626 2.968948 11 12 13 14 15 11 C 0.000000 12 H 1.098064 0.000000 13 H 1.097709 1.851708 0.000000 14 C 3.006889 2.803320 4.102851 0.000000 15 H 4.102851 3.863751 5.197538 1.097709 0.000000 16 H 2.803320 2.212538 3.863752 1.098064 1.851708 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): 4.1096919 2.4986998 1.7754410 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 134.9589516643 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 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) = 0.787458930942E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-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=8.10D-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 0.001085272 0.000036154 0.000316439 2 6 0.001085276 -0.000036420 0.000316449 3 1 0.000125578 -0.000012846 0.000108880 4 1 0.000125581 0.000012817 0.000108892 5 6 -0.001439045 0.000033682 0.000030960 6 1 -0.000174268 -0.000017962 -0.000071068 7 1 -0.000069316 -0.000018763 0.000077270 8 6 -0.001438975 -0.000033344 0.000031041 9 1 -0.000174252 0.000017990 -0.000071054 10 1 -0.000069301 0.000018793 0.000077284 11 6 0.000421985 -0.000025366 -0.000324197 12 1 0.000003922 0.000017429 -0.000122282 13 1 0.000045831 -0.000002600 -0.000016037 14 6 0.000421964 0.000025274 -0.000324242 15 1 0.000045830 0.000002590 -0.000016038 16 1 0.000003918 -0.000017430 -0.000122298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439045 RMS 0.000394136 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023454837 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 6.98230 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413719 0.724437 -0.231953 2 6 0 1.413577 -0.724726 -0.231991 3 1 0 2.078978 1.183093 -0.986033 4 1 0 2.078755 -1.183472 -0.986087 5 6 0 -2.009920 0.663601 -0.363003 6 1 0 -2.469236 1.257290 0.438754 7 1 0 -1.544025 1.257056 -1.161276 8 6 0 -2.010129 -0.663142 -0.362863 9 1 0 -2.469633 -1.256517 0.439018 10 1 0 -1.544420 -1.256913 -1.161010 11 6 0 0.695528 1.503561 0.581285 12 1 0 0.012432 1.106647 1.343947 13 1 0 0.743962 2.598870 0.527185 14 6 0 0.695224 -1.503752 0.581197 15 1 0 0.743444 -2.599067 0.527040 16 1 0 0.012195 -1.106744 1.343871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449163 0.000000 3 H 1.105247 2.156643 0.000000 4 H 2.156643 1.105247 2.366566 0.000000 5 C 3.426686 3.696613 4.168588 4.529589 0.000000 6 H 3.976319 4.410728 4.766736 5.354598 1.098295 7 H 3.145723 3.679462 3.627993 4.371660 1.098402 8 C 3.696654 3.426760 4.529649 4.168708 1.326743 9 H 4.410760 3.976478 5.354655 4.766980 2.131063 10 H 3.679603 3.145798 4.371871 3.628139 2.131168 11 C 1.335735 2.478362 2.114975 3.404427 2.986078 12 H 2.143164 2.792976 3.115327 3.865669 2.683258 13 H 2.130343 3.474337 2.465060 4.286931 3.481604 14 C 2.478362 1.335735 3.404427 2.114975 3.592594 15 H 3.474337 2.130343 4.286931 2.465060 4.360985 16 H 2.792977 2.143164 3.865670 3.115327 3.183785 6 7 8 9 10 6 H 0.000000 7 H 1.848272 0.000000 8 C 2.131063 2.131168 0.000000 9 H 2.513808 3.120215 1.098295 0.000000 10 H 3.120216 2.513969 1.098402 1.848272 0.000000 11 C 3.177530 2.848312 3.592576 4.201967 3.958936 12 H 2.645891 2.953189 3.183725 3.544586 3.779552 13 H 3.483144 3.144241 4.360954 5.019858 4.791008 14 C 4.202077 3.958852 2.986103 3.177682 2.848196 15 H 5.020019 4.790888 3.481651 3.483396 3.144075 16 H 3.544770 3.779568 2.683192 2.645876 2.952969 11 12 13 14 15 11 C 0.000000 12 H 1.098096 0.000000 13 H 1.097713 1.851746 0.000000 14 C 3.007313 2.803957 4.103267 0.000000 15 H 4.103267 3.864458 5.197937 1.097713 0.000000 16 H 2.803958 2.213392 3.864458 1.098096 1.851746 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): 4.1200548 2.4618643 1.7546606 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 134.7558426979 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 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) = 0.785313002911E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-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 0.001042230 0.000040477 0.000315620 2 6 0.001042220 -0.000040734 0.000315625 3 1 0.000118544 -0.000013603 0.000111514 4 1 0.000118544 0.000013573 0.000111523 5 6 -0.001358801 0.000042248 0.000050805 6 1 -0.000166982 -0.000022940 -0.000083044 7 1 -0.000062961 -0.000023714 0.000092349 8 6 -0.001358720 -0.000041932 0.000050880 9 1 -0.000166963 0.000022960 -0.000083030 10 1 -0.000062943 0.000023748 0.000092362 11 6 0.000382291 -0.000032427 -0.000343605 12 1 0.000004683 0.000017577 -0.000125669 13 1 0.000040958 -0.000002840 -0.000018000 14 6 0.000382266 0.000032350 -0.000343645 15 1 0.000040955 0.000002831 -0.000018003 16 1 0.000004679 -0.000017575 -0.000125682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358801 RMS 0.000376193 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 = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028356265 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.23171 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427531 0.724448 -0.228034 2 6 0 1.427390 -0.724740 -0.228072 3 1 0 2.102175 1.182966 -0.973843 4 1 0 2.101953 -1.183351 -0.973896 5 6 0 -2.027503 0.663574 -0.362208 6 1 0 -2.499461 1.257249 0.432219 7 1 0 -1.548931 1.257037 -1.153005 8 6 0 -2.027711 -0.663111 -0.362067 9 1 0 -2.499856 -1.256470 0.432485 10 1 0 -1.549323 -1.256892 -1.152737 11 6 0 0.700222 1.503753 0.576809 12 1 0 0.007018 1.107041 1.330452 13 1 0 0.750313 2.599048 0.523898 14 6 0 0.699917 -1.503945 0.576721 15 1 0 0.749794 -2.599247 0.523753 16 1 0 0.006780 -1.107137 1.330375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449188 0.000000 3 H 1.105267 2.156584 0.000000 4 H 2.156584 1.105267 2.366318 0.000000 5 C 3.458175 3.725814 4.206912 4.564833 0.000000 6 H 4.017596 4.447968 4.812232 5.395062 1.098320 7 H 3.162048 3.693430 3.656250 4.395057 1.098449 8 C 3.725854 3.458247 4.564891 4.207031 1.326685 9 H 4.447999 4.017751 5.395118 4.812473 2.131014 10 H 3.693569 3.162121 4.395265 3.656393 2.131146 11 C 1.335690 2.478465 2.114923 3.404419 3.004686 12 H 2.143155 2.793184 3.115321 3.865834 2.683475 13 H 2.130294 3.474401 2.464964 4.286825 3.499644 14 C 2.478465 1.335690 3.404419 2.114923 3.608122 15 H 3.474401 2.130294 4.286825 2.464964 4.375420 16 H 2.793184 2.143156 3.865835 3.115322 3.184111 6 7 8 9 10 6 H 0.000000 7 H 1.848361 0.000000 8 C 2.131014 2.131146 0.000000 9 H 2.513719 3.120217 1.098320 0.000000 10 H 3.120217 2.513930 1.098449 1.848362 0.000000 11 C 3.212420 2.848125 3.608103 4.228494 3.958907 12 H 2.666799 2.934456 3.184051 3.560470 3.765183 13 H 3.517081 3.146350 4.375390 5.043508 4.792464 14 C 4.228604 3.958824 3.004709 3.212568 2.848006 15 H 5.043669 4.792345 3.499690 3.517329 3.146183 16 H 3.560653 3.765200 2.683407 2.666783 2.934234 11 12 13 14 15 11 C 0.000000 12 H 1.098131 0.000000 13 H 1.097716 1.851783 0.000000 14 C 3.007698 2.804544 4.103643 0.000000 15 H 4.103643 3.865107 5.198295 1.097716 0.000000 16 H 2.804545 2.214178 3.865107 1.098131 1.851784 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): 4.1312622 2.4265089 1.7344504 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 134.5612754048 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 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) = 0.783249418842E-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=1.55D-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=1.88D-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=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-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 0.001000323 0.000044658 0.000314592 2 6 0.001000300 -0.000044906 0.000314590 3 1 0.000111525 -0.000014327 0.000113882 4 1 0.000111524 0.000014298 0.000113887 5 6 -0.001284029 0.000053218 0.000069152 6 1 -0.000158812 -0.000029310 -0.000098261 7 1 -0.000058420 -0.000030079 0.000110455 8 6 -0.001283938 -0.000052923 0.000069220 9 1 -0.000158791 0.000029321 -0.000098247 10 1 -0.000058400 0.000030119 0.000110468 11 6 0.000346978 -0.000039019 -0.000361407 12 1 0.000005788 0.000017711 -0.000128664 13 1 0.000036610 -0.000003070 -0.000019774 14 6 0.000346949 0.000038954 -0.000361444 15 1 0.000036606 0.000003062 -0.000019777 16 1 0.000005785 -0.000017706 -0.000128671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284029 RMS 0.000359795 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034595881 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.48112 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441322 0.724458 -0.224021 2 6 0 1.441180 -0.724753 -0.224059 3 1 0 2.125518 1.182850 -0.961183 4 1 0 2.125296 -1.183241 -0.961236 5 6 0 -2.044735 0.663551 -0.361142 6 1 0 -2.530829 1.257219 0.424762 7 1 0 -1.552004 1.257011 -1.143277 8 6 0 -2.044941 -0.663084 -0.361000 9 1 0 -2.531221 -1.256433 0.425030 10 1 0 -1.552394 -1.256865 -1.143008 11 6 0 0.704588 1.503926 0.571975 12 1 0 0.001202 1.107402 1.316278 13 1 0 0.756218 2.599208 0.520223 14 6 0 0.704282 -1.504119 0.571886 15 1 0 0.755697 -2.599408 0.520077 16 1 0 0.000964 -1.107496 1.316201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449211 0.000000 3 H 1.105285 2.156530 0.000000 4 H 2.156530 1.105285 2.366091 0.000000 5 C 3.489285 3.754702 4.245084 4.599990 0.000000 6 H 4.059894 4.486206 4.858801 5.436574 1.098351 7 H 3.176263 3.705604 3.682775 4.417069 1.098506 8 C 3.754740 3.489355 4.600047 4.245200 1.326635 9 H 4.486234 4.060046 5.436627 4.859037 2.130979 10 H 3.705740 3.176333 4.417274 3.682915 2.131129 11 C 1.335649 2.478558 2.114878 3.404411 3.022534 12 H 2.143156 2.793380 3.115324 3.865992 2.682648 13 H 2.130248 3.474457 2.464877 4.286726 3.516946 14 C 2.478558 1.335649 3.404411 2.114878 3.623041 15 H 3.474457 2.130248 4.286726 2.464877 4.389290 16 H 2.793380 2.143156 3.865992 3.115324 3.183546 6 7 8 9 10 6 H 0.000000 7 H 1.848471 0.000000 8 C 2.130979 2.131129 0.000000 9 H 2.513652 3.120233 1.098351 0.000000 10 H 3.120233 2.513876 1.098506 1.848471 0.000000 11 C 3.248147 2.845218 3.623022 4.255777 3.956905 12 H 2.688573 2.912773 3.183486 3.577039 3.748534 13 H 3.551721 3.145889 4.389259 5.067769 4.792215 14 C 4.255887 3.956823 3.022556 3.248291 2.845098 15 H 5.067930 4.792098 3.516991 3.551964 3.145721 16 H 3.577222 3.748551 2.682579 2.688555 2.912548 11 12 13 14 15 11 C 0.000000 12 H 1.098167 0.000000 13 H 1.097719 1.851820 0.000000 14 C 3.008045 2.805081 4.103981 0.000000 15 H 4.103981 3.865701 5.198616 1.097719 0.000000 16 H 2.805082 2.214898 3.865701 1.098167 1.851820 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): 4.1433224 2.3926330 1.7148289 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 134.3756132582 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 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) = 0.781259067807E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=1.88D-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=1.98D-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=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-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 0.000959564 0.000048604 0.000313261 2 6 0.000959523 -0.000048843 0.000313250 3 1 0.000104583 -0.000014991 0.000115887 4 1 0.000104581 0.000014960 0.000115886 5 6 -0.001214322 0.000067141 0.000086138 6 1 -0.000149126 -0.000037384 -0.000117251 7 1 -0.000056285 -0.000038174 0.000132124 8 6 -0.001214227 -0.000066864 0.000086198 9 1 -0.000149102 0.000037384 -0.000117238 10 1 -0.000056263 0.000038221 0.000132134 11 6 0.000315679 -0.000045090 -0.000377653 12 1 0.000007156 0.000017787 -0.000131125 13 1 0.000032720 -0.000003280 -0.000021400 14 6 0.000315652 0.000045036 -0.000377680 15 1 0.000032715 0.000003272 -0.000021405 16 1 0.000007153 -0.000017781 -0.000131126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214322 RMS 0.000344907 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042532678 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 7.73052 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455041 0.724467 -0.219930 2 6 0 1.454899 -0.724765 -0.219968 3 1 0 2.148902 1.182744 -0.948100 4 1 0 2.148678 -1.183141 -0.948154 5 6 0 -2.061584 0.663531 -0.359810 6 1 0 -2.563419 1.257200 0.416187 7 1 0 -1.553095 1.256976 -1.131903 8 6 0 -2.061789 -0.663060 -0.359667 9 1 0 -2.563809 -1.256408 0.416456 10 1 0 -1.553481 -1.256829 -1.131632 11 6 0 0.708639 1.504081 0.566801 12 1 0 -0.004947 1.107730 1.301481 13 1 0 0.761690 2.599350 0.516176 14 6 0 0.708332 -1.504274 0.566712 15 1 0 0.761168 -2.599551 0.516029 16 1 0 -0.005185 -1.107821 1.301404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449232 0.000000 3 H 1.105302 2.156481 0.000000 4 H 2.156480 1.105302 2.365885 0.000000 5 C 3.519933 3.783196 4.282973 4.634937 0.000000 6 H 4.103227 4.525457 4.906403 5.479101 1.098387 7 H 3.188125 3.715770 3.707300 4.437460 1.098575 8 C 3.783233 3.520002 4.634993 4.283086 1.326591 9 H 4.525484 4.103375 5.479152 4.906634 2.130958 10 H 3.715904 3.188193 4.437661 3.707435 2.131117 11 C 1.335613 2.478642 2.114838 3.404403 3.039616 12 H 2.143163 2.793563 3.115334 3.866141 2.680850 13 H 2.130206 3.474506 2.464799 4.286634 3.533500 14 C 2.478642 1.335613 3.404403 2.114838 3.637342 15 H 3.474506 2.130206 4.286635 2.464799 4.402582 16 H 2.793564 2.143163 3.866141 3.115334 3.182153 6 7 8 9 10 6 H 0.000000 7 H 1.848605 0.000000 8 C 2.130958 2.131116 0.000000 9 H 2.513608 3.120266 1.098387 0.000000 10 H 3.120266 2.513805 1.098575 1.848605 0.000000 11 C 3.284813 2.839383 3.637322 4.283901 3.952782 12 H 2.711433 2.887974 3.182092 3.594466 3.729495 13 H 3.587160 3.142668 4.402551 5.092716 4.790136 14 C 4.284012 3.952701 3.039636 3.284954 2.839261 15 H 5.092876 4.790021 3.533543 3.587398 3.142498 16 H 3.594649 3.729514 2.680781 2.711414 2.887748 11 12 13 14 15 11 C 0.000000 12 H 1.098205 0.000000 13 H 1.097722 1.851856 0.000000 14 C 3.008355 2.805569 4.104282 0.000000 15 H 4.104282 3.866239 5.198902 1.097722 0.000000 16 H 2.805569 2.215551 3.866239 1.098205 1.851856 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): 4.1562333 2.3602337 1.6958147 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 134.1991998888 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 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) = 0.779333077197E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-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=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 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 0.000919939 0.000052168 0.000311421 2 6 0.000919886 -0.000052395 0.000311402 3 1 0.000097797 -0.000015549 0.000117362 4 1 0.000097795 0.000015516 0.000117354 5 6 -0.001149562 0.000084538 0.000101694 6 1 -0.000137175 -0.000047465 -0.000140455 7 1 -0.000057319 -0.000048295 0.000157746 8 6 -0.001149467 -0.000084277 0.000101743 9 1 -0.000137150 0.000047451 -0.000140444 10 1 -0.000057294 0.000048352 0.000157753 11 6 0.000288339 -0.000050501 -0.000392071 12 1 0.000008698 0.000017748 -0.000132815 13 1 0.000029256 -0.000003455 -0.000022895 14 6 0.000288315 0.000050455 -0.000392087 15 1 0.000029249 0.000003449 -0.000022900 16 1 0.000008693 -0.000017739 -0.000132807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149562 RMS 0.000331569 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 = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052481753 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 7.97992 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468635 0.724475 -0.215779 2 6 0 1.468492 -0.724777 -0.215818 3 1 0 2.172202 1.182649 -0.934664 4 1 0 2.171976 -1.183051 -0.934719 5 6 0 -2.078022 0.663513 -0.358225 6 1 0 -2.597277 1.257192 0.406279 7 1 0 -1.552098 1.256931 -1.118691 8 6 0 -2.078225 -0.663039 -0.358082 9 1 0 -2.597663 -1.256394 0.406549 10 1 0 -1.552481 -1.256782 -1.118420 11 6 0 0.712397 1.504218 0.561317 12 1 0 -0.011333 1.108024 1.286149 13 1 0 0.766748 2.599476 0.511775 14 6 0 0.712090 -1.504411 0.561227 15 1 0 0.766224 -2.599678 0.511628 16 1 0 -0.011570 -1.108113 1.286073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449252 0.000000 3 H 1.105316 2.156437 0.000000 4 H 2.156437 1.105316 2.365700 0.000000 5 C 3.550040 3.811219 4.320439 4.669543 0.000000 6 H 4.147576 4.565707 4.954958 5.522575 1.098429 7 H 3.197434 3.723749 3.729584 4.456017 1.098659 8 C 3.811255 3.550106 4.669598 4.320548 1.326552 9 H 4.565732 4.147719 5.522625 4.955183 2.130950 10 H 3.723880 3.197499 4.456215 3.729714 2.131108 11 C 1.335580 2.478716 2.114804 3.404395 3.055942 12 H 2.143177 2.793733 3.115350 3.866280 2.678201 13 H 2.130167 3.474549 2.464729 4.286551 3.549305 14 C 2.478716 1.335580 3.404395 2.114804 3.651029 15 H 3.474549 2.130167 4.286552 2.464729 4.415291 16 H 2.793734 2.143177 3.866280 3.115350 3.180031 6 7 8 9 10 6 H 0.000000 7 H 1.848765 0.000000 8 C 2.130950 2.131108 0.000000 9 H 2.513586 3.120315 1.098429 0.000000 10 H 3.120315 2.513713 1.098659 1.848765 0.000000 11 C 3.322499 2.830462 3.651009 4.312937 3.946430 12 H 2.735604 2.859963 3.179969 3.612931 3.708018 13 H 3.623467 3.136541 4.415260 5.118404 4.786134 14 C 4.313047 3.946351 3.055961 3.322635 2.830339 15 H 5.118563 4.786020 3.549346 3.623698 3.136370 16 H 3.613113 3.708039 2.678134 2.735585 2.859737 11 12 13 14 15 11 C 0.000000 12 H 1.098243 0.000000 13 H 1.097724 1.851890 0.000000 14 C 3.008629 2.806006 4.104549 0.000000 15 H 4.104549 3.866721 5.199154 1.097724 0.000000 16 H 2.806007 2.216137 3.866721 1.098243 1.851890 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): 4.1699728 2.3292943 1.6774211 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 134.0322614367 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 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) = 0.777462909695E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=2.00D-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=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 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 0.000881416 0.000055131 0.000308740 2 6 0.000881350 -0.000055349 0.000308711 3 1 0.000091265 -0.000015937 0.000118061 4 1 0.000091262 0.000015904 0.000118046 5 6 -0.001089895 0.000105761 0.000115519 6 1 -0.000122150 -0.000059761 -0.000168025 7 1 -0.000062386 -0.000060640 0.000187361 8 6 -0.001089807 -0.000105516 0.000115556 9 1 -0.000122123 0.000059734 -0.000168019 10 1 -0.000062359 0.000060707 0.000187362 11 6 0.000265196 -0.000055037 -0.000404016 12 1 0.000010321 0.000017518 -0.000133397 13 1 0.000026213 -0.000003581 -0.000024248 14 6 0.000265177 0.000054996 -0.000404019 15 1 0.000026205 0.000003575 -0.000024253 16 1 0.000010315 -0.000017506 -0.000133379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089895 RMS 0.000319861 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064616645 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 8.22931 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482050 0.724483 -0.211592 2 6 0 1.481906 -0.724788 -0.211631 3 1 0 2.195281 1.182563 -0.920969 4 1 0 2.195052 -1.182972 -0.921026 5 6 0 -2.094037 0.663498 -0.356411 6 1 0 -2.632397 1.257197 0.394817 7 1 0 -1.548991 1.256873 -1.103471 8 6 0 -2.094239 -0.663020 -0.356268 9 1 0 -2.632780 -1.256393 0.395087 10 1 0 -1.549372 -1.256722 -1.103199 11 6 0 0.715901 1.504337 0.555568 12 1 0 -0.017828 1.108283 1.270414 13 1 0 0.771419 2.599585 0.507054 14 6 0 0.715593 -1.504532 0.555479 15 1 0 0.770893 -2.599788 0.506905 16 1 0 -0.018063 -1.108370 1.270340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449271 0.000000 3 H 1.105329 2.156398 0.000000 4 H 2.156398 1.105329 2.365535 0.000000 5 C 3.579538 3.838707 4.357339 4.703672 0.000000 6 H 4.192874 4.606901 5.004332 5.566878 1.098477 7 H 3.204075 3.729436 3.749454 4.472582 1.098757 8 C 3.838742 3.579601 4.703727 4.357444 1.326518 9 H 4.606925 4.193012 5.566928 5.004549 2.130956 10 H 3.729565 3.204137 4.472778 3.749579 2.131102 11 C 1.335550 2.478782 2.114773 3.404387 3.071558 12 H 2.143194 2.793888 3.115370 3.866407 2.674891 13 H 2.130131 3.474587 2.464668 4.286477 3.564385 14 C 2.478782 1.335550 3.404387 2.114773 3.664140 15 H 3.474588 2.130131 4.286477 2.464667 4.427434 16 H 2.793888 2.143194 3.866407 3.115370 3.177342 6 7 8 9 10 6 H 0.000000 7 H 1.848955 0.000000 8 C 2.130956 2.131102 0.000000 9 H 2.513590 3.120381 1.098477 0.000000 10 H 3.120382 2.513595 1.098758 1.848955 0.000000 11 C 3.361253 2.818401 3.664119 4.342931 3.937819 12 H 2.761308 2.828758 3.177277 3.632611 3.684144 13 H 3.660679 3.127454 4.427405 5.144869 4.780177 14 C 4.343040 3.937742 3.071576 3.361384 2.818278 15 H 5.145025 4.780064 3.564424 3.660902 3.127282 16 H 3.632794 3.684168 2.674826 2.761290 2.828534 11 12 13 14 15 11 C 0.000000 12 H 1.098282 0.000000 13 H 1.097727 1.851921 0.000000 14 C 3.008869 2.806393 4.104782 0.000000 15 H 4.104782 3.867146 5.199373 1.097727 0.000000 16 H 2.806393 2.216653 3.867146 1.098282 1.851921 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): 4.1844874 2.2997684 1.6596499 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 133.8747679231 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 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) = 0.775640769153E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-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 0.000843928 0.000057225 0.000304753 2 6 0.000843850 -0.000057429 0.000304710 3 1 0.000085098 -0.000016086 0.000117672 4 1 0.000085096 0.000016050 0.000117646 5 6 -0.001035726 0.000130794 0.000127067 6 1 -0.000103283 -0.000074278 -0.000199572 7 1 -0.000072343 -0.000075182 0.000220389 8 6 -0.001035653 -0.000130561 0.000127090 9 1 -0.000103254 0.000074237 -0.000199573 10 1 -0.000072312 0.000075260 0.000220383 11 6 0.000246757 -0.000058417 -0.000412438 12 1 0.000011932 0.000017015 -0.000132451 13 1 0.000023622 -0.000003637 -0.000025415 14 6 0.000246748 0.000058378 -0.000412421 15 1 0.000023613 0.000003631 -0.000025421 16 1 0.000011925 -0.000017000 -0.000132420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035726 RMS 0.000309877 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 = 0.000000170 at pt 15 Maximum DWI gradient std dev = 0.079432377 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 8.47871 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495237 0.724490 -0.207398 2 6 0 1.495092 -0.724799 -0.207437 3 1 0 2.217987 1.182488 -0.907143 4 1 0 2.217755 -1.182903 -0.907203 5 6 0 -2.109642 0.663485 -0.354406 6 1 0 -2.668710 1.257214 0.381595 7 1 0 -1.543878 1.256799 -1.086122 8 6 0 -2.109842 -0.663003 -0.354263 9 1 0 -2.669089 -1.256405 0.381866 10 1 0 -1.544256 -1.256646 -1.085850 11 6 0 0.719208 1.504440 0.549621 12 1 0 -0.024261 1.108506 1.254457 13 1 0 0.775749 2.599679 0.502058 14 6 0 0.718901 -1.504635 0.549532 15 1 0 0.775222 -2.599883 0.501909 16 1 0 -0.024494 -1.108590 1.254386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449289 0.000000 3 H 1.105339 2.156365 0.000000 4 H 2.156365 1.105339 2.365391 0.000000 5 C 3.608391 3.865622 4.393547 4.737203 0.000000 6 H 4.239004 4.648933 5.054328 5.611836 1.098531 7 H 3.208072 3.732847 3.766853 4.487097 1.098872 8 C 3.865657 3.608452 4.737259 4.393647 1.326488 9 H 4.648956 4.239137 5.611886 5.054537 2.130975 10 H 3.732974 3.208131 4.487292 3.766972 2.131097 11 C 1.335522 2.478838 2.114746 3.404378 3.086562 12 H 2.143213 2.794025 3.115392 3.866518 2.671198 13 H 2.130100 3.474621 2.464615 4.286412 3.578808 14 C 2.478838 1.335522 3.404378 2.114746 3.676751 15 H 3.474621 2.130100 4.286412 2.464615 4.439063 16 H 2.794025 2.143213 3.866519 3.115392 3.174319 6 7 8 9 10 6 H 0.000000 7 H 1.849173 0.000000 8 C 2.130975 2.131097 0.000000 9 H 2.513619 3.120462 1.098531 0.000000 10 H 3.120462 2.513445 1.098872 1.849173 0.000000 11 C 3.401079 2.803308 3.676730 4.373896 3.927039 12 H 2.788747 2.794554 3.174251 3.653674 3.658055 13 H 3.698787 3.115496 4.439034 5.172112 4.772329 14 C 4.374004 3.926964 3.086580 3.401206 2.803186 15 H 5.172266 4.772217 3.578844 3.699003 3.115323 16 H 3.653857 3.658082 2.671138 2.788732 2.794334 11 12 13 14 15 11 C 0.000000 12 H 1.098319 0.000000 13 H 1.097729 1.851950 0.000000 14 C 3.009075 2.806726 4.104982 0.000000 15 H 4.104982 3.867512 5.199562 1.097729 0.000000 16 H 2.806726 2.217096 3.867512 1.098319 1.851950 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): 4.1996815 2.2715602 1.6424812 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 133.7262572055 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 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) = 0.773860357126E-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=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=2.77D-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=5.83D-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 0.000807370 0.000058155 0.000298881 2 6 0.000807277 -0.000058346 0.000298819 3 1 0.000079398 -0.000015920 0.000115846 4 1 0.000079398 0.000015881 0.000115808 5 6 -0.000987686 0.000158970 0.000135539 6 1 -0.000080081 -0.000090676 -0.000233836 7 1 -0.000087778 -0.000091496 0.000255305 8 6 -0.000987637 -0.000158748 0.000135544 9 1 -0.000080048 0.000090620 -0.000233845 10 1 -0.000087743 0.000091586 0.000255287 11 6 0.000233761 -0.000060345 -0.000415877 12 1 0.000013466 0.000016165 -0.000129525 13 1 0.000021543 -0.000003608 -0.000026314 14 6 0.000233770 0.000060306 -0.000415833 15 1 0.000021534 0.000003603 -0.000026320 16 1 0.000013457 -0.000016147 -0.000129480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987686 RMS 0.000301641 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 = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097512087 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 8.72811 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508160 0.724498 -0.203228 2 6 0 1.508013 -0.724810 -0.203269 3 1 0 2.240171 1.182424 -0.893339 4 1 0 2.239933 -1.182845 -0.893403 5 6 0 -2.124887 0.663473 -0.352267 6 1 0 -2.706064 1.257244 0.366455 7 1 0 -1.537020 1.256707 -1.066609 8 6 0 -2.125086 -0.662988 -0.352125 9 1 0 -2.706441 -1.256430 0.366725 10 1 0 -1.537396 -1.256553 -1.066338 11 6 0 0.722405 1.504525 0.543563 12 1 0 -0.030425 1.108691 1.238504 13 1 0 0.779812 2.599758 0.496853 14 6 0 0.722098 -1.504720 0.543475 15 1 0 0.779282 -2.599962 0.496703 16 1 0 -0.030653 -1.108772 1.238438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449307 0.000000 3 H 1.105346 2.156337 0.000000 4 H 2.156337 1.105346 2.365269 0.000000 5 C 3.636615 3.891978 4.428973 4.770050 0.000000 6 H 4.285795 4.691648 5.104695 5.657222 1.098586 7 H 3.209641 3.734166 3.781893 4.499644 1.098999 8 C 3.892013 3.636673 4.770108 4.429067 1.326461 9 H 4.691672 4.285923 5.657273 5.104895 2.131005 10 H 3.734292 3.209698 4.499839 3.782005 2.131089 11 C 1.335496 2.478885 2.114722 3.404368 3.101122 12 H 2.143231 2.794141 3.115412 3.866612 2.667498 13 H 2.130072 3.474651 2.464573 4.286357 3.592699 14 C 2.478885 1.335496 3.404368 2.114721 3.689002 15 H 3.474651 2.130072 4.286357 2.464573 4.450276 16 H 2.794141 2.143231 3.866612 3.115412 3.171279 6 7 8 9 10 6 H 0.000000 7 H 1.849414 0.000000 8 C 2.131005 2.131089 0.000000 9 H 2.513674 3.120553 1.098586 0.000000 10 H 3.120553 2.513260 1.098999 1.849414 0.000000 11 C 3.441935 2.785511 3.688981 4.405807 3.914337 12 H 2.818081 2.757767 3.171207 3.676256 3.630101 13 H 3.737737 3.100953 4.450248 5.200104 4.762788 14 C 4.405913 3.914264 3.101140 3.442058 2.785390 15 H 5.200253 4.762677 3.592733 3.737945 3.100781 16 H 3.676439 3.630134 2.667445 2.818071 2.757554 11 12 13 14 15 11 C 0.000000 12 H 1.098354 0.000000 13 H 1.097730 1.851975 0.000000 14 C 3.009246 2.807004 4.105149 0.000000 15 H 4.105149 3.867815 5.199720 1.097730 0.000000 16 H 2.807004 2.217463 3.867816 1.098354 1.851975 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): 4.2154091 2.2445055 1.6258634 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 133.5856476627 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 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) = 0.772117924212E-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=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=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 0.000771590 0.000057667 0.000290489 2 6 0.000771487 -0.000057840 0.000290408 3 1 0.000074231 -0.000015383 0.000112258 4 1 0.000074232 0.000015342 0.000112206 5 6 -0.000946548 0.000188736 0.000139928 6 1 -0.000052618 -0.000108102 -0.000268456 7 1 -0.000108683 -0.000108633 0.000289434 8 6 -0.000946532 -0.000188523 0.000139916 9 1 -0.000052580 0.000108034 -0.000268477 10 1 -0.000108644 0.000108732 0.000289400 11 6 0.000227076 -0.000060574 -0.000412566 12 1 0.000014900 0.000014920 -0.000124231 13 1 0.000020054 -0.000003487 -0.000026820 14 6 0.000227102 0.000060529 -0.000412491 15 1 0.000020045 0.000003481 -0.000026827 16 1 0.000014888 -0.000014898 -0.000124170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946548 RMS 0.000295009 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 = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118755017 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 8.97751 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520805 0.724505 -0.199117 2 6 0 1.520656 -0.724821 -0.199159 3 1 0 2.261696 1.182370 -0.879732 4 1 0 2.261453 -1.182798 -0.879802 5 6 0 -2.139874 0.663462 -0.350068 6 1 0 -2.744228 1.257285 0.349315 7 1 0 -1.528869 1.256597 -1.045021 8 6 0 -2.140072 -0.662974 -0.349927 9 1 0 -2.744603 -1.256468 0.349583 10 1 0 -1.529244 -1.256440 -1.044753 11 6 0 0.725607 1.504593 0.537502 12 1 0 -0.036076 1.108835 1.222823 13 1 0 0.783709 2.599822 0.491524 14 6 0 0.725300 -1.504788 0.537415 15 1 0 0.783177 -2.600026 0.491373 16 1 0 -0.036299 -1.108914 1.222763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449326 0.000000 3 H 1.105349 2.156316 0.000000 4 H 2.156315 1.105349 2.365168 0.000000 5 C 3.664298 3.917854 4.463589 4.802184 0.000000 6 H 4.333028 4.734850 5.155138 5.702769 1.098639 7 H 3.209235 3.733779 3.794894 4.510486 1.099134 8 C 3.917890 3.664353 4.802244 4.463676 1.326436 9 H 4.734874 4.333152 5.702822 5.155329 2.131042 10 H 3.733905 3.209290 4.510683 3.794999 2.131075 11 C 1.335471 2.478923 2.114698 3.404356 3.115488 12 H 2.143245 2.794233 3.115430 3.866684 2.664265 13 H 2.130048 3.474677 2.464540 4.286312 3.606259 14 C 2.478923 1.335471 3.404356 2.114698 3.701102 15 H 3.474677 2.130048 4.286312 2.464540 4.461233 16 H 2.794233 2.143245 3.866685 3.115430 3.168618 6 7 8 9 10 6 H 0.000000 7 H 1.849668 0.000000 8 C 2.131042 2.131075 0.000000 9 H 2.513753 3.120645 1.098639 0.000000 10 H 3.120645 2.513038 1.099134 1.849668 0.000000 11 C 3.483724 2.765601 3.701080 4.438596 3.900153 12 H 2.849411 2.719078 3.168540 3.700449 3.600830 13 H 3.777429 3.084354 4.461207 5.228777 4.751911 14 C 4.438700 3.900082 3.115507 3.483845 2.765485 15 H 5.228921 4.751801 3.606291 3.777630 3.084185 16 H 3.700634 3.600869 2.664222 2.849409 2.718875 11 12 13 14 15 11 C 0.000000 12 H 1.098386 0.000000 13 H 1.097732 1.851996 0.000000 14 C 3.009382 2.807224 4.105282 0.000000 15 H 4.105282 3.868054 5.199848 1.097732 0.000000 16 H 2.807224 2.217749 3.868054 1.098386 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): 4.2314697 2.2183582 1.6097058 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 133.4510890594 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 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) = 0.770413351942E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 0.000736422 0.000055599 0.000278991 2 6 0.000736310 -0.000055755 0.000278891 3 1 0.000069601 -0.000014451 0.000106682 4 1 0.000069607 0.000014407 0.000106616 5 6 -0.000913033 0.000217554 0.000139154 6 1 -0.000021875 -0.000125143 -0.000299955 7 1 -0.000134053 -0.000125052 0.000319032 8 6 -0.000913058 -0.000217346 0.000139121 9 1 -0.000021833 0.000125065 -0.000299992 10 1 -0.000134006 0.000125158 0.000318982 11 6 0.000227441 -0.000058986 -0.000400706 12 1 0.000016271 0.000013289 -0.000116363 13 1 0.000019236 -0.000003277 -0.000026781 14 6 0.000227486 0.000058932 -0.000400597 15 1 0.000019228 0.000003270 -0.000026787 16 1 0.000016256 -0.000013264 -0.000116287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913058 RMS 0.000289552 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 = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138282912 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.22692 # 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 1.533182 0.724513 -0.195099 2 6 0 1.533032 -0.724832 -0.195143 3 1 0 2.282458 1.182328 -0.866509 4 1 0 2.282207 -1.182761 -0.866586 5 6 0 -2.154753 0.663451 -0.347901 6 1 0 -2.782896 1.257336 0.330215 7 1 0 -1.520055 1.256472 -1.021607 8 6 0 -2.154951 -0.662960 -0.347761 9 1 0 -2.783271 -1.256515 0.330480 10 1 0 -1.520430 -1.256311 -1.021343 11 6 0 0.728958 1.504644 0.531563 12 1 0 -0.040952 1.108936 1.207703 13 1 0 0.787579 2.599869 0.486178 14 6 0 0.728652 -1.504839 0.531479 15 1 0 0.787044 -2.600074 0.486026 16 1 0 -0.041169 -1.109012 1.207652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449345 0.000000 3 H 1.105350 2.156300 0.000000 4 H 2.156300 1.105350 2.365089 0.000000 5 C 3.691604 3.943402 4.497446 4.833647 0.000000 6 H 4.380455 4.778308 5.205342 5.748189 1.098683 7 H 3.207546 3.732284 3.806397 4.520076 1.099270 8 C 3.943439 3.691657 4.833713 4.497526 1.326411 9 H 4.778333 4.380575 5.748247 5.205523 2.131081 10 H 3.732411 3.207601 4.520275 3.806495 2.131051 11 C 1.335446 2.478950 2.114676 3.404342 3.129992 12 H 2.143253 2.794299 3.115442 3.866732 2.662051 13 H 2.130029 3.474699 2.464518 4.286278 3.619768 14 C 2.478950 1.335446 3.404342 2.114676 3.713329 15 H 3.474699 2.130029 4.286278 2.464518 4.472158 16 H 2.794299 2.143253 3.866733 3.115442 3.166798 6 7 8 9 10 6 H 0.000000 7 H 1.849917 0.000000 8 C 2.131081 2.131051 0.000000 9 H 2.513850 3.120730 1.098683 0.000000 10 H 3.120730 2.512783 1.099270 1.849917 0.000000 11 C 3.526305 2.744447 3.713307 4.472156 3.885117 12 H 2.882753 2.679429 3.166713 3.726283 3.570979 13 H 3.817724 3.066481 4.472135 5.258033 4.740217 14 C 4.472257 3.885047 3.130014 3.526424 2.744337 15 H 5.258171 4.740106 3.619799 3.817917 3.066316 16 H 3.726468 3.571024 2.662019 2.882761 2.679240 11 12 13 14 15 11 C 0.000000 12 H 1.098414 0.000000 13 H 1.097732 1.852011 0.000000 14 C 3.009482 2.807381 4.105381 0.000000 15 H 4.105381 3.868223 5.199944 1.097732 0.000000 16 H 2.807381 2.217948 3.868223 1.098414 1.852011 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): 4.2476108 2.1927929 1.5938777 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 133.3199280008 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 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) = 0.768750726256E-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=1.43D-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=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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 0.000701725 0.000051934 0.000263994 2 6 0.000701607 -0.000052074 0.000263875 3 1 0.000065464 -0.000013147 0.000099079 4 1 0.000065471 0.000013101 0.000099001 5 6 -0.000887447 0.000242098 0.000132311 6 1 0.000010027 -0.000139905 -0.000324166 7 1 -0.000161608 -0.000138779 0.000339863 8 6 -0.000887517 -0.000241896 0.000132260 9 1 0.000010076 0.000139823 -0.000324220 10 1 -0.000161553 0.000138887 0.000339797 11 6 0.000235067 -0.000055641 -0.000378952 12 1 0.000017641 0.000011350 -0.000106027 13 1 0.000019149 -0.000002995 -0.000026031 14 6 0.000235129 0.000055580 -0.000378810 15 1 0.000019142 0.000002989 -0.000026038 16 1 0.000017625 -0.000011324 -0.000105938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887517 RMS 0.000284526 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 = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.158157943 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.47633 # 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 1.545327 0.724521 -0.191207 2 6 0 1.545174 -0.724843 -0.191253 3 1 0 2.302381 1.182297 -0.853858 4 1 0 2.302123 -1.182736 -0.853943 5 6 0 -2.169718 0.663441 -0.345868 6 1 0 -2.821709 1.257390 0.309343 7 1 0 -1.511341 1.256336 -0.996780 8 6 0 -2.169915 -0.662946 -0.345730 9 1 0 -2.822083 -1.256566 0.309604 10 1 0 -1.511716 -1.256172 -0.996520 11 6 0 0.732619 1.504674 0.525883 12 1 0 -0.044795 1.108990 1.193434 13 1 0 0.791586 2.599900 0.480945 14 6 0 0.732314 -1.504870 0.525801 15 1 0 0.791049 -2.600105 0.480792 16 1 0 -0.045004 -1.109064 1.193392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449364 0.000000 3 H 1.105349 2.156291 0.000000 4 H 2.156290 1.105349 2.365033 0.000000 5 C 3.718764 3.968836 4.530666 4.864552 0.000000 6 H 4.427810 4.821775 5.254995 5.793194 1.098713 7 H 3.205463 3.730446 3.817118 4.529015 1.099395 8 C 3.968875 3.718815 4.864623 4.530738 1.326387 9 H 4.821803 4.427925 5.793257 5.255167 2.131115 10 H 3.730575 3.205518 4.529219 3.817209 2.131016 11 C 1.335422 2.478967 2.114655 3.404326 3.145025 12 H 2.143253 2.794334 3.115448 3.866754 2.661440 13 H 2.130014 3.474717 2.464508 4.286255 3.633568 14 C 2.478967 1.335422 3.404326 2.114655 3.726012 15 H 3.474717 2.130014 4.286255 2.464508 4.483329 16 H 2.794334 2.143253 3.866754 3.115447 3.166308 6 7 8 9 10 6 H 0.000000 7 H 1.850141 0.000000 8 C 2.131115 2.131016 0.000000 9 H 2.513956 3.120794 1.098713 0.000000 10 H 3.120794 2.512508 1.099395 1.850141 0.000000 11 C 3.569494 2.723148 3.725989 4.506344 3.870016 12 H 2.918028 2.639982 3.166216 3.753710 3.541433 13 H 3.858456 3.048329 4.483308 5.287749 4.728361 14 C 4.506441 3.869948 3.145050 3.569612 2.723047 15 H 5.287881 4.728251 3.633598 3.858643 3.048169 16 H 3.753896 3.541485 2.661422 2.918048 2.639811 11 12 13 14 15 11 C 0.000000 12 H 1.098436 0.000000 13 H 1.097732 1.852022 0.000000 14 C 3.009544 2.807471 4.105443 0.000000 15 H 4.105443 3.868318 5.200006 1.097732 0.000000 16 H 2.807471 2.218054 3.868318 1.098436 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): 4.2635374 2.1674338 1.5782218 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 133.1888807807 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 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) = 0.767137727568E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=5.82D-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 0.000667444 0.000046817 0.000245473 2 6 0.000667324 -0.000046940 0.000245338 3 1 0.000061748 -0.000011542 0.000089660 4 1 0.000061758 0.000011495 0.000089572 5 6 -0.000869180 0.000258885 0.000119080 6 1 0.000039909 -0.000150331 -0.000337165 7 1 -0.000187856 -0.000147801 0.000348302 8 6 -0.000869292 -0.000258689 0.000119012 9 1 0.000039964 0.000150249 -0.000337233 10 1 -0.000187794 0.000147908 0.000348224 11 6 0.000249141 -0.000050789 -0.000347085 12 1 0.000019047 0.000009249 -0.000093711 13 1 0.000019775 -0.000002670 -0.000024467 14 6 0.000249215 0.000050716 -0.000346915 15 1 0.000019768 0.000002664 -0.000024473 16 1 0.000019029 -0.000009222 -0.000093613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869292 RMS 0.000278995 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 = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175418898 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.72574 # 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 1.557285 0.724529 -0.187475 2 6 0 1.557130 -0.724854 -0.187523 3 1 0 2.321426 1.182278 -0.841954 4 1 0 2.321158 -1.182723 -0.842049 5 6 0 -2.184970 0.663430 -0.344074 6 1 0 -2.860282 1.257443 0.287033 7 1 0 -1.503519 1.256198 -0.971093 8 6 0 -2.185168 -0.662933 -0.343939 9 1 0 -2.860657 -1.256616 0.287289 10 1 0 -1.503895 -1.256031 -0.970840 11 6 0 0.736751 1.504685 0.520597 12 1 0 -0.047378 1.108996 1.180274 13 1 0 0.795909 2.599913 0.475970 14 6 0 0.736447 -1.504880 0.520519 15 1 0 0.795370 -2.600118 0.475817 16 1 0 -0.047578 -1.109067 1.180244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449383 0.000000 3 H 1.105345 2.156288 0.000000 4 H 2.156288 1.105345 2.365000 0.000000 5 C 3.746029 3.994391 4.563408 4.895043 0.000000 6 H 4.474824 4.865001 5.303806 5.837512 1.098723 7 H 3.203943 3.729092 3.827838 4.537967 1.099501 8 C 3.994432 3.746078 4.895121 4.563471 1.326363 9 H 4.865033 4.474937 5.837583 5.303967 2.131138 10 H 3.729223 3.203999 4.538176 3.827922 2.130969 11 C 1.335397 2.478971 2.114636 3.404307 3.160984 12 H 2.143244 2.794337 3.115446 3.866746 2.662980 13 H 2.130003 3.474730 2.464510 4.286244 3.648024 14 C 2.478971 1.335397 3.404307 2.114636 3.739488 15 H 3.474730 2.130003 4.286244 2.464510 4.495041 16 H 2.794337 2.143244 3.866746 3.115446 3.167608 6 7 8 9 10 6 H 0.000000 7 H 1.850321 0.000000 8 C 2.131137 2.130970 0.000000 9 H 2.514059 3.120830 1.098723 0.000000 10 H 3.120830 2.512229 1.099501 1.850322 0.000000 11 C 3.613077 2.702905 3.739465 4.540986 3.855701 12 H 2.955054 2.601999 3.167507 3.782602 3.513130 13 H 3.899443 3.030995 4.495023 5.317790 4.717060 14 C 4.541080 3.855634 3.161013 3.613197 2.702815 15 H 5.317914 4.716950 3.648053 3.899625 3.030842 16 H 3.782790 3.513189 2.662980 2.955089 2.601849 11 12 13 14 15 11 C 0.000000 12 H 1.098454 0.000000 13 H 1.097732 1.852029 0.000000 14 C 3.009565 2.807491 4.105465 0.000000 15 H 4.105465 3.868334 5.200031 1.097732 0.000000 16 H 2.807491 2.218063 3.868334 1.098454 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): 4.2789344 2.1419149 1.5625815 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 133.0544855292 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 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) = 0.765583466181E-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=1.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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 0.000633632 0.000040568 0.000223924 2 6 0.000633512 -0.000040677 0.000223779 3 1 0.000058401 -0.000009745 0.000078927 4 1 0.000058411 0.000009699 0.000078834 5 6 -0.000856257 0.000265352 0.000100148 6 1 0.000064215 -0.000154805 -0.000336680 7 1 -0.000208855 -0.000150741 0.000342787 8 6 -0.000856397 -0.000265160 0.000100069 9 1 0.000064278 0.000154727 -0.000336759 10 1 -0.000208786 0.000150843 0.000342703 11 6 0.000267487 -0.000044842 -0.000306638 12 1 0.000020428 0.000007168 -0.000080271 13 1 0.000020981 -0.000002330 -0.000022099 14 6 0.000267565 0.000044761 -0.000306450 15 1 0.000020975 0.000002323 -0.000022104 16 1 0.000020411 -0.000007143 -0.000080170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856397 RMS 0.000272125 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188298014 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 9.97513 # 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 1.569095 0.724537 -0.183934 2 6 0 1.568938 -0.724865 -0.183984 3 1 0 2.339569 1.182272 -0.830946 4 1 0 2.339291 -1.182722 -0.831053 5 6 0 -2.200675 0.663419 -0.342609 6 1 0 -2.898259 1.257487 0.263718 7 1 0 -1.497263 1.256070 -0.945151 8 6 0 -2.200874 -0.662918 -0.342477 9 1 0 -2.898635 -1.256657 0.263968 10 1 0 -1.497640 -1.255899 -0.944904 11 6 0 0.741482 1.504672 0.515827 12 1 0 -0.048546 1.108950 1.168427 13 1 0 0.800707 2.599904 0.471400 14 6 0 0.741180 -1.504868 0.515751 15 1 0 0.800165 -2.600110 0.471247 16 1 0 -0.048737 -1.109020 1.168409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449402 0.000000 3 H 1.105339 2.156294 0.000000 4 H 2.156294 1.105339 2.364994 0.000000 5 C 3.773603 4.020258 4.595813 4.925252 0.000000 6 H 4.521248 4.907750 5.351522 5.880908 1.098714 7 H 3.203830 3.728950 3.839240 4.547513 1.099582 8 C 4.020303 3.773650 4.925337 4.595867 1.326338 9 H 4.907786 4.521358 5.880985 5.351673 2.131145 10 H 3.729084 3.203887 4.547728 3.839317 2.130915 11 C 1.335372 2.478962 2.114620 3.404286 3.178192 12 H 2.143226 2.794307 3.115439 3.866710 2.667093 13 H 2.129996 3.474737 2.464525 4.286244 3.663452 14 C 2.478962 1.335372 3.404286 2.114620 3.754033 15 H 3.474737 2.129996 4.286244 2.464525 4.507552 16 H 2.794306 2.143226 3.866710 3.115439 3.171049 6 7 8 9 10 6 H 0.000000 7 H 1.850448 0.000000 8 C 2.131144 2.130916 0.000000 9 H 2.514144 3.120835 1.098714 0.000000 10 H 3.120835 2.511969 1.099582 1.850448 0.000000 11 C 3.656826 2.684817 3.754010 4.575896 3.842936 12 H 2.993563 2.566639 3.170940 3.812762 3.486911 13 H 3.940503 3.015489 4.507537 5.348011 4.706966 14 C 4.575986 3.842869 3.178225 3.656947 2.684737 15 H 5.348127 4.706855 3.663481 3.940679 3.015343 16 H 3.812951 3.486978 2.667110 2.993615 2.566512 11 12 13 14 15 11 C 0.000000 12 H 1.098466 0.000000 13 H 1.097731 1.852031 0.000000 14 C 3.009541 2.807437 4.105444 0.000000 15 H 4.105444 3.868268 5.200014 1.097731 0.000000 16 H 2.807436 2.217971 3.868268 1.098466 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): 4.2935063 2.1159636 1.5468406 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 132.9138130221 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 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) = 0.764095478335E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-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 0.000600384 0.000033674 0.000200421 2 6 0.000600268 -0.000033774 0.000200273 3 1 0.000055368 -0.000007899 0.000067636 4 1 0.000055377 0.000007855 0.000067542 5 6 -0.000845389 0.000261121 0.000077436 6 1 0.000080402 -0.000152915 -0.000323427 7 1 -0.000221707 -0.000147573 0.000324921 8 6 -0.000845536 -0.000260936 0.000077355 9 1 0.000080470 0.000152844 -0.000323510 10 1 -0.000221635 0.000147671 0.000324840 11 6 0.000286812 -0.000038337 -0.000261006 12 1 0.000021661 0.000005282 -0.000066758 13 1 0.000022502 -0.000001996 -0.000019120 14 6 0.000286883 0.000038252 -0.000260817 15 1 0.000022495 0.000001990 -0.000019127 16 1 0.000021646 -0.000005259 -0.000066659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845536 RMS 0.000263541 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 = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195515447 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.22450 # 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 1.580773 0.724545 -0.180614 2 6 0 1.580613 -0.724876 -0.180667 3 1 0 2.356805 1.182279 -0.820939 4 1 0 2.356517 -1.182734 -0.821057 5 6 0 -2.216915 0.663408 -0.341530 6 1 0 -2.935368 1.257519 0.239828 7 1 0 -1.492982 1.255959 -0.919467 8 6 0 -2.217115 -0.662904 -0.341402 9 1 0 -2.935746 -1.256687 0.240071 10 1 0 -1.493360 -1.255783 -0.919225 11 6 0 0.746879 1.504636 0.511653 12 1 0 -0.048248 1.108855 1.158007 13 1 0 0.806082 2.599873 0.467356 14 6 0 0.746578 -1.504833 0.511581 15 1 0 0.805537 -2.600080 0.467202 16 1 0 -0.048430 -1.108924 1.158002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449421 0.000000 3 H 1.105333 2.156307 0.000000 4 H 2.156307 1.105333 2.365013 0.000000 5 C 3.801588 4.046534 4.627956 4.955247 0.000000 6 H 4.566877 4.949828 5.397961 5.923205 1.098690 7 H 3.205662 3.730485 3.851752 4.558020 1.099639 8 C 4.046581 3.801633 4.955340 4.628002 1.326312 9 H 4.949868 4.566984 5.923291 5.398102 2.131136 10 H 3.730621 3.205720 4.558242 3.851821 2.130859 11 C 1.335348 2.478939 2.114610 3.404263 3.196821 12 H 2.143200 2.794245 3.115428 3.866648 2.673977 13 H 2.129992 3.474736 2.464552 4.286254 3.680041 14 C 2.478939 1.335348 3.404263 2.114610 3.769796 15 H 3.474736 2.129992 4.286254 2.464553 4.521020 16 H 2.794245 2.143200 3.866648 3.115428 3.176805 6 7 8 9 10 6 H 0.000000 7 H 1.850525 0.000000 8 C 2.131136 2.130859 0.000000 9 H 2.514206 3.120814 1.098690 0.000000 10 H 3.120814 2.511741 1.099639 1.850526 0.000000 11 C 3.700527 2.669629 3.769773 4.610898 3.832231 12 H 3.033252 2.534717 3.176687 3.843962 3.463345 13 H 3.981473 3.002511 4.521008 5.378288 4.698523 14 C 4.610984 3.832166 3.196858 3.700649 2.669561 15 H 5.378396 4.698411 3.680069 3.981644 3.002372 16 H 3.844153 3.463420 2.674012 3.033319 2.534613 11 12 13 14 15 11 C 0.000000 12 H 1.098473 0.000000 13 H 1.097730 1.852029 0.000000 14 C 3.009469 2.807309 4.105375 0.000000 15 H 4.105376 3.868121 5.199953 1.097730 0.000000 16 H 2.807308 2.217780 3.868121 1.098472 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): 4.3070300 2.0894713 1.5309543 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 132.7651779214 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 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) = 0.762677456913E-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=1.43D-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=2.77D-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=5.81D-07 Max=3.44D-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 0.000567711 0.000026775 0.000176423 2 6 0.000567597 -0.000026868 0.000176277 3 1 0.000052548 -0.000006149 0.000056626 4 1 0.000052557 0.000006108 0.000056538 5 6 -0.000832857 0.000248753 0.000053728 6 1 0.000088479 -0.000146007 -0.000301441 7 1 -0.000226197 -0.000139964 0.000299391 8 6 -0.000832988 -0.000248575 0.000053655 9 1 0.000088549 0.000145941 -0.000301520 10 1 -0.000226127 0.000140060 0.000299321 11 6 0.000303700 -0.000031870 -0.000214629 12 1 0.000022645 0.000003705 -0.000054125 13 1 0.000024000 -0.000001685 -0.000015876 14 6 0.000303759 0.000031783 -0.000214452 15 1 0.000023993 0.000001679 -0.000015883 16 1 0.000022629 -0.000003685 -0.000054034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832988 RMS 0.000253517 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 = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197060175 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 10.47386 # 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 1.592310 0.724552 -0.177535 2 6 0 1.592148 -0.724886 -0.177590 3 1 0 2.373143 1.182298 -0.811976 4 1 0 2.372846 -1.182759 -0.812106 5 6 0 -2.233680 0.663397 -0.340852 6 1 0 -2.971476 1.257539 0.215659 7 1 0 -1.490751 1.255866 -0.894326 8 6 0 -2.233879 -0.662889 -0.340727 9 1 0 -2.971854 -1.256704 0.215897 10 1 0 -1.491129 -1.255685 -0.894089 11 6 0 0.752935 1.504576 0.508107 12 1 0 -0.046535 1.108716 1.149034 13 1 0 0.812057 2.599820 0.463898 14 6 0 0.752635 -1.504774 0.508038 15 1 0 0.811509 -2.600028 0.463743 16 1 0 -0.046708 -1.108783 1.149042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449439 0.000000 3 H 1.105327 2.156328 0.000000 4 H 2.156328 1.105327 2.365057 0.000000 5 C 3.829962 4.073198 4.659832 4.985023 0.000000 6 H 4.611597 4.991124 5.443037 5.964322 1.098660 7 H 3.209571 3.733812 3.865472 4.569577 1.099679 8 C 4.073248 3.830005 4.985122 4.659869 1.326287 9 H 4.991168 4.611700 5.964415 5.443168 2.131117 10 H 3.733951 3.209628 4.569804 3.865533 2.130805 11 C 1.335326 2.478904 2.114606 3.404239 3.216858 12 H 2.143171 2.794156 3.115416 3.866565 2.683593 13 H 2.129991 3.474726 2.464592 4.286275 3.697819 14 C 2.478904 1.335326 3.404239 2.114606 3.786774 15 H 3.474726 2.129991 4.286275 2.464592 4.535471 16 H 2.794156 2.143170 3.866565 3.115416 3.184847 6 7 8 9 10 6 H 0.000000 7 H 1.850572 0.000000 8 C 2.131117 2.130806 0.000000 9 H 2.514243 3.120780 1.098660 0.000000 10 H 3.120780 2.511551 1.099679 1.850572 0.000000 11 C 3.744034 2.657593 3.786751 4.645870 3.823745 12 H 3.073861 2.506538 3.184721 3.876009 3.442615 13 H 4.022247 2.992309 4.535463 5.408536 4.691878 14 C 4.645951 3.823681 3.216898 3.744156 2.657533 15 H 5.408636 4.691766 3.697846 4.022411 2.992175 16 H 3.876203 3.442699 2.683644 3.073942 2.506455 11 12 13 14 15 11 C 0.000000 12 H 1.098474 0.000000 13 H 1.097729 1.852022 0.000000 14 C 3.009351 2.807112 4.105262 0.000000 15 H 4.105262 3.867899 5.199848 1.097729 0.000000 16 H 2.807111 2.217499 3.867898 1.098473 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): 4.3193958 2.0625037 1.5149525 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 132.6084420029 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 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) = 0.761329072763E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-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 0.000535496 0.000020477 0.000153304 2 6 0.000535386 -0.000020571 0.000153164 3 1 0.000049798 -0.000004612 0.000046570 4 1 0.000049802 0.000004576 0.000046490 5 6 -0.000815878 0.000232973 0.000031749 6 1 0.000091297 -0.000136814 -0.000276570 7 1 -0.000225056 -0.000130706 0.000272163 8 6 -0.000815979 -0.000232801 0.000031689 9 1 0.000091363 0.000136748 -0.000276638 10 1 -0.000224992 0.000130803 0.000272106 11 6 0.000315835 -0.000025939 -0.000171433 12 1 0.000023348 0.000002467 -0.000042959 13 1 0.000025187 -0.000001406 -0.000012738 14 6 0.000315879 0.000025856 -0.000171275 15 1 0.000025178 0.000001401 -0.000012745 16 1 0.000023338 -0.000002451 -0.000042878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815979 RMS 0.000242778 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 = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194779789 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 10.72322 # 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 1.603682 0.724559 -0.174708 2 6 0 1.603518 -0.724896 -0.174765 3 1 0 2.388607 1.182330 -0.804051 4 1 0 2.388301 -1.182795 -0.804192 5 6 0 -2.250884 0.663387 -0.340551 6 1 0 -3.006592 1.257548 0.191305 7 1 0 -1.490367 1.255789 -0.869740 8 6 0 -2.251083 -0.662875 -0.340428 9 1 0 -3.006970 -1.256711 0.191539 10 1 0 -1.490745 -1.255604 -0.869508 11 6 0 0.759585 1.504497 0.505173 12 1 0 -0.043532 1.108539 1.141457 13 1 0 0.818589 2.599748 0.461028 14 6 0 0.759286 -1.504696 0.505107 15 1 0 0.818038 -2.599957 0.460871 16 1 0 -0.043697 -1.108606 1.141477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449455 0.000000 3 H 1.105321 2.156357 0.000000 4 H 2.156357 1.105320 2.365124 0.000000 5 C 3.858617 4.100149 4.691376 5.014517 0.000000 6 H 4.655392 5.031621 5.486763 6.004262 1.098633 7 H 3.215341 3.738747 3.880226 4.582036 1.099712 8 C 4.100202 3.858657 5.014624 4.691404 1.326262 9 H 5.031668 4.655491 6.004362 5.486883 2.131094 10 H 3.738886 3.215397 4.582268 3.880278 2.130759 11 C 1.335305 2.478857 2.114609 3.404216 3.238153 12 H 2.143139 2.794047 3.115404 3.866467 2.695721 13 H 2.129992 3.474709 2.464641 4.286304 3.716677 14 C 2.478857 1.335305 3.404216 2.114609 3.804844 15 H 3.474709 2.129992 4.286304 2.464641 4.550821 16 H 2.794046 2.143138 3.866467 3.115404 3.195002 6 7 8 9 10 6 H 0.000000 7 H 1.850610 0.000000 8 C 2.131094 2.130759 0.000000 9 H 2.514259 3.120745 1.098633 0.000000 10 H 3.120745 2.511393 1.099712 1.850610 0.000000 11 C 3.787293 2.648495 3.804821 4.680765 3.817314 12 H 3.115240 2.481920 3.194867 3.908800 3.424555 13 H 4.062790 2.984702 4.550816 5.438731 4.686906 14 C 4.680844 3.817253 3.238195 3.787414 2.648443 15 H 5.438824 4.686794 3.716702 4.062947 2.984572 16 H 3.908997 3.424648 2.695787 3.115333 2.481857 11 12 13 14 15 11 C 0.000000 12 H 1.098470 0.000000 13 H 1.097728 1.852010 0.000000 14 C 3.009192 2.806858 4.105109 0.000000 15 H 4.105109 3.867615 5.199705 1.097728 0.000000 16 H 2.806858 2.217145 3.867614 1.098469 1.852009 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): 4.3306040 2.0352449 1.4989140 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 132.4447119593 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000394 0.000000 -0.000069 Rot= 1.000000 0.000000 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) = 0.760047510963E-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=1.43D-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=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-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=6.27D-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 0.000503583 0.000015148 0.000131877 2 6 0.000503478 -0.000015241 0.000131747 3 1 0.000046991 -0.000003342 0.000037781 4 1 0.000046992 0.000003310 0.000037709 5 6 -0.000793462 0.000218543 0.000013204 6 1 0.000092980 -0.000128207 -0.000253894 7 1 -0.000222332 -0.000122476 0.000248039 8 6 -0.000793524 -0.000218376 0.000013165 9 1 0.000093043 0.000128139 -0.000253948 10 1 -0.000222275 0.000122575 0.000247995 11 6 0.000322538 -0.000020800 -0.000133572 12 1 0.000023799 0.000001524 -0.000033408 13 1 0.000025921 -0.000001163 -0.000009956 14 6 0.000322565 0.000020719 -0.000133438 15 1 0.000025911 0.000001158 -0.000009964 16 1 0.000023792 -0.000001512 -0.000033337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793524 RMS 0.000232071 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 = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191804629 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.97260 # 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 1.614859 0.724566 -0.172137 2 6 0 1.614692 -0.724905 -0.172197 3 1 0 2.403221 1.182370 -0.797133 4 1 0 2.402905 -1.182840 -0.797286 5 6 0 -2.268415 0.663377 -0.340582 6 1 0 -3.040819 1.257551 0.166669 7 1 0 -1.491486 1.255724 -0.845503 8 6 0 -2.268613 -0.662862 -0.340460 9 1 0 -3.041195 -1.256712 0.166899 10 1 0 -1.491861 -1.255533 -0.845274 11 6 0 0.766743 1.504401 0.502807 12 1 0 -0.039379 1.108337 1.135197 13 1 0 0.825598 2.599661 0.458703 14 6 0 0.766445 -1.504601 0.502744 15 1 0 0.825043 -2.599871 0.458545 16 1 0 -0.039537 -1.108403 1.135228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 H 1.105315 2.156391 0.000000 4 H 2.156391 1.105315 2.365210 0.000000 5 C 3.887407 4.127251 4.722497 5.043642 0.000000 6 H 4.698319 5.071365 5.529208 6.043083 1.098615 7 H 3.222566 3.744940 3.895698 4.595128 1.099745 8 C 4.127305 3.887444 5.043755 4.722515 1.326239 9 H 5.071414 4.698413 6.043190 5.529316 2.131072 10 H 3.745079 3.222619 4.595363 3.895741 2.130719 11 C 1.335288 2.478801 2.114618 3.404194 3.260492 12 H 2.143107 2.793923 3.115394 3.866359 2.710076 13 H 2.129994 3.474686 2.464698 4.286341 3.736437 14 C 2.478801 1.335288 3.404194 2.114618 3.823833 15 H 3.474686 2.129994 4.286341 2.464698 4.566933 16 H 2.793923 2.143106 3.866359 3.115393 3.207041 6 7 8 9 10 6 H 0.000000 7 H 1.850656 0.000000 8 C 2.131072 2.130720 0.000000 9 H 2.514263 3.120719 1.098615 0.000000 10 H 3.120719 2.511257 1.099745 1.850656 0.000000 11 C 3.830333 2.641851 3.823809 4.715609 3.812591 12 H 3.157365 2.460388 3.206897 3.942328 3.408790 13 H 4.103135 2.979261 4.566930 5.468898 4.683321 14 C 4.715685 3.812534 3.260535 3.830451 2.641805 15 H 5.468984 4.683211 3.736459 4.103283 2.979133 16 H 3.942530 3.408893 2.710155 3.157468 2.460342 11 12 13 14 15 11 C 0.000000 12 H 1.098461 0.000000 13 H 1.097726 1.851993 0.000000 14 C 3.009003 2.806563 4.104925 0.000000 15 H 4.104925 3.867284 5.199532 1.097726 0.000000 16 H 2.806562 2.216740 3.867284 1.098461 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): 4.3407209 2.0079179 1.4829322 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 132.2756964817 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 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) = 0.758829177627E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-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 0.000471916 0.000010837 0.000112314 2 6 0.000471812 -0.000010929 0.000112188 3 1 0.000044067 -0.000002328 0.000030217 4 1 0.000044064 0.000002300 0.000030154 5 6 -0.000766163 0.000208520 -0.000001484 6 1 0.000096914 -0.000122091 -0.000236106 7 1 -0.000221391 -0.000116909 0.000229341 8 6 -0.000766187 -0.000208356 -0.000001503 9 1 0.000096971 0.000122016 -0.000236147 10 1 -0.000221341 0.000117014 0.000229310 11 6 0.000324411 -0.000016461 -0.000101310 12 1 0.000024051 0.000000809 -0.000025307 13 1 0.000026206 -0.000000952 -0.000007608 14 6 0.000324428 0.000016383 -0.000101198 15 1 0.000026195 0.000000947 -0.000007617 16 1 0.000024048 -0.000000800 -0.000025244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766187 RMS 0.000221901 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 = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191252130 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 11.22199 # 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 1.625807 0.724571 -0.169827 2 6 0 1.625637 -0.724914 -0.169890 3 1 0 2.416996 1.182418 -0.791202 4 1 0 2.416670 -1.182892 -0.791366 5 6 0 -2.286159 0.663368 -0.340897 6 1 0 -3.074286 1.257552 0.141535 7 1 0 -1.493748 1.255665 -0.821300 8 6 0 -2.286356 -0.662849 -0.340776 9 1 0 -3.074659 -1.256711 0.141763 10 1 0 -1.494120 -1.255468 -0.821073 11 6 0 0.774327 1.504295 0.500968 12 1 0 -0.034197 1.108119 1.130191 13 1 0 0.832999 2.599564 0.456871 14 6 0 0.774029 -1.504497 0.500907 15 1 0 0.832441 -2.599775 0.456710 16 1 0 -0.034347 -1.108186 1.130234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449485 0.000000 3 H 1.105310 2.156430 0.000000 4 H 2.156430 1.105309 2.365309 0.000000 5 C 3.916184 4.154362 4.753089 5.072298 0.000000 6 H 4.740452 5.110424 5.570441 6.080844 1.098607 7 H 3.230805 3.752012 3.911545 4.608560 1.099782 8 C 4.154417 3.916216 5.072416 4.753097 1.326217 9 H 5.110474 4.740540 6.080957 5.570536 2.131055 10 H 3.752149 3.230853 4.608796 3.911576 2.130687 11 C 1.335273 2.478740 2.114632 3.404173 3.283668 12 H 2.143075 2.793792 3.115384 3.866247 2.726397 13 H 2.129998 3.474659 2.464759 4.286383 3.756918 14 C 2.478740 1.335273 3.404173 2.114632 3.843569 15 H 3.474659 2.129998 4.286383 2.464759 4.583661 16 H 2.793791 2.143074 3.866246 3.115383 3.220759 6 7 8 9 10 6 H 0.000000 7 H 1.850718 0.000000 8 C 2.131055 2.130687 0.000000 9 H 2.514263 3.120706 1.098607 0.000000 10 H 3.120706 2.511133 1.099782 1.850718 0.000000 11 C 3.873228 2.637115 3.843544 4.750460 3.809191 12 H 3.200299 2.441389 3.220605 3.976660 3.394901 13 H 4.143344 2.975489 4.583661 5.499085 4.680800 14 C 4.750535 3.809139 3.283711 3.873342 2.637072 15 H 5.499165 4.680692 3.756935 4.143481 2.975361 16 H 3.976866 3.395015 2.726489 3.200411 2.441357 11 12 13 14 15 11 C 0.000000 12 H 1.098448 0.000000 13 H 1.097725 1.851971 0.000000 14 C 3.008792 2.806241 4.104720 0.000000 15 H 4.104720 3.866926 5.199339 1.097725 0.000000 16 H 2.806241 2.216305 3.866926 1.098448 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): 4.3498233 1.9807269 1.4670934 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 132.1031375148 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000380 0.000000 -0.000054 Rot= 1.000000 0.000000 0.000197 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) = 0.757670582276E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-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 0.000440521 0.000007408 0.000094325 2 6 0.000440420 -0.000007499 0.000094205 3 1 0.000041023 -0.000001526 0.000023661 4 1 0.000041016 0.000001501 0.000023603 5 6 -0.000735284 0.000204006 -0.000012796 6 1 0.000104918 -0.000119183 -0.000223647 7 1 -0.000224109 -0.000114541 0.000216249 8 6 -0.000735270 -0.000203846 -0.000012792 9 1 0.000104968 0.000119099 -0.000223676 10 1 -0.000224066 0.000114656 0.000216228 11 6 0.000322622 -0.000012792 -0.000073742 12 1 0.000024173 0.000000259 -0.000018369 13 1 0.000026137 -0.000000771 -0.000005639 14 6 0.000322630 0.000012716 -0.000073650 15 1 0.000026126 0.000000766 -0.000005648 16 1 0.000024173 -0.000000252 -0.000018313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735284 RMS 0.000212548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.194951959 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 11.47139 # 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 1.636491 0.724577 -0.167789 2 6 0 1.636318 -0.724922 -0.167855 3 1 0 2.429919 1.182470 -0.786258 4 1 0 2.429584 -1.182948 -0.786434 5 6 0 -2.304021 0.663360 -0.341459 6 1 0 -3.107097 1.257553 0.115647 7 1 0 -1.496854 1.255608 -0.796801 8 6 0 -2.304216 -0.662836 -0.341339 9 1 0 -3.107466 -1.256711 0.115874 10 1 0 -1.497222 -1.255403 -0.796574 11 6 0 0.782273 1.504183 0.499628 12 1 0 -0.028065 1.107895 1.126412 13 1 0 0.840723 2.599461 0.455490 14 6 0 0.781975 -1.504386 0.499569 15 1 0 0.840161 -2.599674 0.455327 16 1 0 -0.028208 -1.107962 1.126466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449499 0.000000 3 H 1.105305 2.156471 0.000000 4 H 2.156471 1.105305 2.365418 0.000000 5 C 3.944812 4.181356 4.783044 5.100380 0.000000 6 H 4.781843 5.148841 5.610492 6.117568 1.098609 7 H 3.239676 3.759633 3.927468 4.622075 1.099824 8 C 4.181411 3.944839 5.100504 4.783042 1.326196 9 H 5.148892 4.781923 6.117686 5.610573 2.131044 10 H 3.759767 3.239718 4.622312 3.927488 2.130659 11 C 1.335260 2.478677 2.114649 3.404154 3.307510 12 H 2.143044 2.793657 3.115374 3.866133 2.744491 13 H 2.130003 3.474630 2.464822 4.286429 3.777967 14 C 2.478677 1.335260 3.404154 2.114649 3.863913 15 H 3.474630 2.130004 4.286429 2.464822 4.600884 16 H 2.793657 2.143043 3.866133 3.115374 3.236002 6 7 8 9 10 6 H 0.000000 7 H 1.850797 0.000000 8 C 2.131044 2.130659 0.000000 9 H 2.514264 3.120704 1.098609 0.000000 10 H 3.120704 2.511011 1.099824 1.850797 0.000000 11 C 3.916052 2.633806 3.863885 4.785381 3.806777 12 H 3.244146 2.424440 3.235838 4.011890 3.382525 13 H 4.183479 2.972951 4.600887 5.529340 4.679063 14 C 4.785456 3.806731 3.307553 3.916161 2.633765 15 H 5.529415 4.678959 3.777979 4.183604 2.972823 16 H 4.012103 3.382653 2.744594 3.244264 2.424422 11 12 13 14 15 11 C 0.000000 12 H 1.098431 0.000000 13 H 1.097724 1.851944 0.000000 14 C 3.008569 2.805907 4.104504 0.000000 15 H 4.104504 3.866554 5.199135 1.097724 0.000000 16 H 2.805906 2.215858 3.866554 1.098430 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): 4.3579639 1.9538364 1.4514689 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 131.9285173626 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000185 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) = 0.756568500033E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-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 0.000409473 0.000004678 0.000077541 2 6 0.000409372 -0.000004768 0.000077420 3 1 0.000037856 -0.000000894 0.000017874 4 1 0.000037843 0.000000872 0.000017820 5 6 -0.000702152 0.000204805 -0.000021528 6 1 0.000117509 -0.000119400 -0.000215670 7 1 -0.000231114 -0.000115216 0.000207774 8 6 -0.000702108 -0.000204646 -0.000021505 9 1 0.000117553 0.000119304 -0.000215689 10 1 -0.000231076 0.000115340 0.000207761 11 6 0.000318345 -0.000009685 -0.000049675 12 1 0.000024255 -0.000000161 -0.000012335 13 1 0.000025822 -0.000000616 -0.000003949 14 6 0.000318351 0.000009610 -0.000049594 15 1 0.000025810 0.000000611 -0.000003960 16 1 0.000024261 0.000000164 -0.000012284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702152 RMS 0.000204178 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 = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203778751 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 11.72079 # 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 1.646871 0.724581 -0.166039 2 6 0 1.646696 -0.724930 -0.166108 3 1 0 2.441958 1.182525 -0.782329 4 1 0 2.441614 -1.183007 -0.782516 5 6 0 -2.321918 0.663352 -0.342241 6 1 0 -3.139307 1.257557 0.088760 7 1 0 -1.500591 1.255549 -0.771709 8 6 0 -2.322110 -0.662825 -0.342121 9 1 0 -3.139671 -1.256715 0.088987 10 1 0 -1.500953 -1.255337 -0.771481 11 6 0 0.790534 1.504069 0.498775 12 1 0 -0.021030 1.107672 1.123865 13 1 0 0.848721 2.599356 0.454541 14 6 0 0.790237 -1.504273 0.498718 15 1 0 0.848155 -2.599570 0.454374 16 1 0 -0.021166 -1.107739 1.123930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449511 0.000000 3 H 1.105300 2.156514 0.000000 4 H 2.156514 1.105300 2.365532 0.000000 5 C 3.973171 4.208117 4.812248 5.127779 0.000000 6 H 4.822498 5.186621 5.649332 6.153223 1.098620 7 H 3.248889 3.767554 3.943240 4.635477 1.099872 8 C 4.208172 3.973192 5.127908 4.812235 1.326177 9 H 5.186671 4.822569 6.153346 5.649397 2.131041 10 H 3.767683 3.248924 4.635714 3.943246 2.130633 11 C 1.335250 2.478612 2.114668 3.404137 3.331887 12 H 2.143013 2.793523 3.115364 3.866021 2.764231 13 H 2.130010 3.474600 2.464885 4.286477 3.799464 14 C 2.478612 1.335250 3.404137 2.114668 3.884755 15 H 3.474600 2.130010 4.286477 2.464885 4.618509 16 H 2.793522 2.143013 3.866021 3.115363 3.252673 6 7 8 9 10 6 H 0.000000 7 H 1.850892 0.000000 8 C 2.131041 2.130633 0.000000 9 H 2.514272 3.120713 1.098620 0.000000 10 H 3.120713 2.510886 1.099872 1.850892 0.000000 11 C 3.958855 2.631567 3.884725 4.820411 3.805100 12 H 3.289006 2.409184 3.252497 4.048113 3.371397 13 H 4.223576 2.971325 4.618513 5.559693 4.677901 14 C 4.820486 3.805062 3.331929 3.958957 2.631526 15 H 5.559763 4.677802 3.799470 4.223686 2.971195 16 H 4.048334 3.371539 2.764344 3.289130 2.409178 11 12 13 14 15 11 C 0.000000 12 H 1.098410 0.000000 13 H 1.097723 1.851914 0.000000 14 C 3.008343 2.805570 4.104284 0.000000 15 H 4.104284 3.866180 5.198926 1.097723 0.000000 16 H 2.805570 2.215411 3.866179 1.098410 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): 4.3651591 1.9273718 1.4361172 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 131.7529963860 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.755519894271E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-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 0.000378810 0.000002528 0.000061654 2 6 0.000378706 -0.000002615 0.000061529 3 1 0.000034546 -0.000000409 0.000012699 4 1 0.000034530 0.000000390 0.000012647 5 6 -0.000667784 0.000210210 -0.000028411 6 1 0.000134520 -0.000122327 -0.000210909 7 1 -0.000242355 -0.000118505 0.000202587 8 6 -0.000667711 -0.000210053 -0.000028369 9 1 0.000134559 0.000122219 -0.000210920 10 1 -0.000242323 0.000118641 0.000202582 11 6 0.000312508 -0.000007095 -0.000028106 12 1 0.000024395 -0.000000461 -0.000007045 13 1 0.000025347 -0.000000487 -0.000002446 14 6 0.000312513 0.000007019 -0.000028034 15 1 0.000025335 0.000000483 -0.000002458 16 1 0.000024405 0.000000462 -0.000006999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667784 RMS 0.000196916 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 = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217708027 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 11.97019 # 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 1.656908 0.724586 -0.164597 2 6 0 1.656730 -0.724937 -0.164670 3 1 0 2.453066 1.182582 -0.779458 4 1 0 2.452711 -1.183067 -0.779658 5 6 0 -2.339780 0.663346 -0.343227 6 1 0 -3.170912 1.257567 0.060659 7 1 0 -1.504823 1.255486 -0.745782 8 6 0 -2.339969 -0.662814 -0.343106 9 1 0 -3.171270 -1.256725 0.060887 10 1 0 -1.505179 -1.255264 -0.745553 11 6 0 0.799079 1.503955 0.498413 12 1 0 -0.013114 1.107453 1.122578 13 1 0 0.856960 2.599251 0.454019 14 6 0 0.798782 -1.504161 0.498357 15 1 0 0.856389 -2.599467 0.453849 16 1 0 -0.013241 -1.107522 1.122655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449522 0.000000 3 H 1.105297 2.156558 0.000000 4 H 2.156558 1.105297 2.365649 0.000000 5 C 4.001147 4.234536 4.840586 5.154385 0.000000 6 H 4.862371 5.223717 5.686875 6.187726 1.098637 7 H 3.258247 3.775603 3.958703 4.648630 1.099925 8 C 4.234591 4.001162 5.154519 4.840560 1.326159 9 H 5.223766 4.862433 6.187854 5.686923 2.131045 10 H 3.775726 3.258272 4.648865 3.958695 2.130608 11 C 1.335241 2.478548 2.114688 3.404123 3.356698 12 H 2.142984 2.793391 3.115353 3.865912 2.785532 13 H 2.130017 3.474569 2.464948 4.286527 3.821318 14 C 2.478548 1.335241 3.404123 2.114687 3.906011 15 H 3.474569 2.130017 4.286527 2.464948 4.636461 16 H 2.793391 2.142984 3.865912 3.115353 3.270713 6 7 8 9 10 6 H 0.000000 7 H 1.851001 0.000000 8 C 2.131045 2.130608 0.000000 9 H 2.514291 3.120731 1.098636 0.000000 10 H 3.120731 2.510750 1.099925 1.851001 0.000000 11 C 4.001646 2.630157 3.905978 4.855559 3.803991 12 H 3.334951 2.395387 3.270524 4.085397 3.361340 13 H 4.263637 2.970395 4.636467 5.590146 4.677174 14 C 4.855636 3.803963 3.356737 4.001739 2.630114 15 H 5.590211 4.677082 3.821317 4.263732 2.970261 16 H 4.085629 3.361499 2.785656 3.335079 2.395392 11 12 13 14 15 11 C 0.000000 12 H 1.098387 0.000000 13 H 1.097722 1.851880 0.000000 14 C 3.008117 2.805238 4.104064 0.000000 15 H 4.104064 3.865810 5.198718 1.097722 0.000000 16 H 2.805237 2.214975 3.865810 1.098387 1.851880 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): 4.3713926 1.9014304 1.4210875 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 131.5774699387 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 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) = 0.754521881042E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-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 0.000348548 0.000000921 0.000046546 2 6 0.000348436 -0.000001006 0.000046411 3 1 0.000031050 -0.000000066 0.000008070 4 1 0.000031026 0.000000052 0.000008018 5 6 -0.000632808 0.000219413 -0.000033957 6 1 0.000155537 -0.000127493 -0.000208114 7 1 -0.000257503 -0.000123946 0.000199417 8 6 -0.000632706 -0.000219259 -0.000033892 9 1 0.000155570 0.000127370 -0.000208118 10 1 -0.000257476 0.000124097 0.000199418 11 6 0.000305695 -0.000005052 -0.000008450 12 1 0.000024692 -0.000000638 -0.000002435 13 1 0.000024768 -0.000000389 -0.000001064 14 6 0.000305705 0.000004975 -0.000008380 15 1 0.000024755 0.000000385 -0.000001079 16 1 0.000024710 0.000000636 -0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632808 RMS 0.000190859 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 = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236471835 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.21959 # 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 1.666559 0.724590 -0.163485 2 6 0 1.666377 -0.724943 -0.163562 3 1 0 2.463184 1.182639 -0.777694 4 1 0 2.462816 -1.183128 -0.777911 5 6 0 -2.357544 0.663340 -0.344405 6 1 0 -3.201857 1.257583 0.031173 7 1 0 -1.509480 1.255416 -0.718832 8 6 0 -2.357728 -0.662803 -0.344282 9 1 0 -3.202207 -1.256742 0.031405 10 1 0 -1.509828 -1.255184 -0.718599 11 6 0 0.807884 1.503844 0.498551 12 1 0 -0.004327 1.107242 1.122585 13 1 0 0.865413 2.599148 0.453934 14 6 0 0.807587 -1.504052 0.498497 15 1 0 0.864837 -2.599365 0.453759 16 1 0 -0.004445 -1.107312 1.122676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449533 0.000000 3 H 1.105294 2.156602 0.000000 4 H 2.156602 1.105294 2.365767 0.000000 5 C 4.028633 4.260513 4.867939 5.180081 0.000000 6 H 4.901372 5.260041 5.722986 6.220950 1.098658 7 H 3.267631 3.783678 3.973767 4.661452 1.099983 8 C 4.260567 4.028640 5.180222 4.867897 1.326143 9 H 5.260089 4.901421 6.221083 5.723015 2.131057 10 H 3.783793 3.267645 4.661684 3.973741 2.130581 11 C 1.335234 2.478486 2.114708 3.404111 3.381856 12 H 2.142955 2.793264 3.115342 3.865808 2.808333 13 H 2.130026 3.474539 2.465010 4.286578 3.843455 14 C 2.478486 1.335234 3.404111 2.114708 3.927610 15 H 3.474539 2.130026 4.286578 2.465010 4.654680 16 H 2.793264 2.142955 3.865808 3.115342 3.290077 6 7 8 9 10 6 H 0.000000 7 H 1.851122 0.000000 8 C 2.131057 2.130582 0.000000 9 H 2.514325 3.120756 1.098658 0.000000 10 H 3.120756 2.510600 1.099983 1.851122 0.000000 11 C 4.044392 2.629432 3.927572 4.890796 3.803351 12 H 3.382009 2.382910 3.289872 4.123776 3.352245 13 H 4.303627 2.970036 4.654687 5.620672 4.676802 14 C 4.890876 3.803335 3.381892 4.044476 2.629386 15 H 5.620733 4.676719 3.843445 4.303704 2.969896 16 H 4.124022 3.352427 2.808469 3.382142 2.382927 11 12 13 14 15 11 C 0.000000 12 H 1.098362 0.000000 13 H 1.097721 1.851844 0.000000 14 C 3.007895 2.804914 4.103849 0.000000 15 H 4.103849 3.865451 5.198513 1.097721 0.000000 16 H 2.804914 2.214554 3.865451 1.098361 1.851844 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): 4.3766275 1.8760910 1.4064234 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 131.4026530872 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000334 0.000000 -0.000017 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) = 0.753571800213E-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=1.44D-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=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-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 0.000318670 -0.000000107 0.000032253 2 6 0.000318556 0.000000022 0.000032118 3 1 0.000027314 0.000000125 0.000004007 4 1 0.000027287 -0.000000137 0.000003962 5 6 -0.000597519 0.000231692 -0.000038437 6 1 0.000180102 -0.000134476 -0.000206187 7 1 -0.000276140 -0.000131128 0.000197154 8 6 -0.000597387 -0.000231539 -0.000038355 9 1 0.000180124 0.000134334 -0.000206184 10 1 -0.000276123 0.000131297 0.000197161 11 6 0.000298205 -0.000003645 0.000009503 12 1 0.000025227 -0.000000678 0.000001480 13 1 0.000024116 -0.000000327 0.000000229 14 6 0.000298216 0.000003569 0.000009564 15 1 0.000024102 0.000000323 0.000000217 16 1 0.000025249 0.000000674 0.000001516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597519 RMS 0.000186077 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 = 0.000000394 at pt 19 Maximum DWI gradient std dev = 0.259663390 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.46899 # 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 1.675783 0.724593 -0.162723 2 6 0 1.675598 -0.724949 -0.162803 3 1 0 2.472258 1.182697 -0.777082 4 1 0 2.471879 -1.183189 -0.777312 5 6 0 -2.375148 0.663335 -0.345766 6 1 0 -3.232042 1.257608 0.000177 7 1 0 -1.514545 1.255338 -0.690718 8 6 0 -2.375328 -0.662794 -0.345641 9 1 0 -3.232382 -1.256769 0.000413 10 1 0 -1.514884 -1.255094 -0.690481 11 6 0 0.816925 1.503735 0.499198 12 1 0 0.005319 1.107039 1.123912 13 1 0 0.874060 2.599047 0.454297 14 6 0 0.816629 -1.503945 0.499146 15 1 0 0.873480 -2.599267 0.454117 16 1 0 0.005211 -1.107111 1.124016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449542 0.000000 3 H 1.105292 2.156646 0.000000 4 H 2.156646 1.105292 2.365886 0.000000 5 C 4.055527 4.285948 4.894193 5.204763 0.000000 6 H 4.939371 5.295471 5.757498 6.252735 1.098682 7 H 3.276990 3.791733 3.988400 4.673916 1.100044 8 C 4.286001 4.055526 5.204909 4.894136 1.326128 9 H 5.295517 4.939407 6.252873 5.757506 2.131077 10 H 3.791839 3.276991 4.674145 3.988357 2.130552 11 C 1.335230 2.478426 2.114730 3.404102 3.407281 12 H 2.142929 2.793143 3.115332 3.865710 2.832570 13 H 2.130035 3.474511 2.465071 4.286630 3.865804 14 C 2.478426 1.335230 3.404102 2.114730 3.949483 15 H 3.474511 2.130035 4.286630 2.465071 4.673111 16 H 2.793143 2.142929 3.865710 3.115331 3.310717 6 7 8 9 10 6 H 0.000000 7 H 1.851252 0.000000 8 C 2.131077 2.130552 0.000000 9 H 2.514377 3.120786 1.098682 0.000000 10 H 3.120787 2.510431 1.100045 1.851253 0.000000 11 C 4.087019 2.629325 3.949440 4.926059 3.803131 12 H 3.430154 2.371679 3.310494 4.163238 3.344056 13 H 4.343473 2.970194 4.673118 5.651212 4.676748 14 C 4.926142 3.803128 3.407314 4.087092 2.629275 15 H 5.651270 4.676675 3.865785 4.343530 2.970049 16 H 4.163497 3.344261 2.832715 3.430290 2.371705 11 12 13 14 15 11 C 0.000000 12 H 1.098335 0.000000 13 H 1.097720 1.851806 0.000000 14 C 3.007679 2.804602 4.103639 0.000000 15 H 4.103639 3.865104 5.198314 1.097720 0.000000 16 H 2.804602 2.214150 3.865104 1.098334 1.851806 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): 4.3808197 1.8514205 1.3921646 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 131.2291480390 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000320 0.000000 -0.000006 Rot= 1.000000 0.000000 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) = 0.752667376718E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-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 0.000289159 -0.000000494 0.000018957 2 6 0.000289042 0.000000410 0.000018820 3 1 0.000023286 0.000000151 0.000000565 4 1 0.000023249 -0.000000157 0.000000522 5 6 -0.000561977 0.000246396 -0.000041980 6 1 0.000207729 -0.000142898 -0.000204148 7 1 -0.000297787 -0.000139680 0.000194844 8 6 -0.000561830 -0.000246245 -0.000041886 9 1 0.000207748 0.000142742 -0.000204141 10 1 -0.000297773 0.000139862 0.000194852 11 6 0.000290119 -0.000002975 0.000025680 12 1 0.000026051 -0.000000573 0.000004642 13 1 0.000023391 -0.000000305 0.000001436 14 6 0.000290133 0.000002900 0.000025738 15 1 0.000023375 0.000000302 0.000001421 16 1 0.000026084 0.000000564 0.000004677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561977 RMS 0.000182590 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 = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.289020260 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 12.71838 # 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 1.684544 0.724596 -0.162323 2 6 0 1.684355 -0.724955 -0.162408 3 1 0 2.480245 1.182755 -0.777642 4 1 0 2.479852 -1.183249 -0.777890 5 6 0 -2.392536 0.663331 -0.347301 6 1 0 -3.261329 1.257642 -0.032412 7 1 0 -1.520039 1.255249 -0.661343 8 6 0 -2.392711 -0.662785 -0.347174 9 1 0 -3.261660 -1.256807 -0.032171 10 1 0 -1.520368 -1.254992 -0.661100 11 6 0 0.826179 1.503629 0.500358 12 1 0 0.015803 1.106844 1.126563 13 1 0 0.882883 2.598949 0.455119 14 6 0 0.825883 -1.503842 0.500308 15 1 0 0.882297 -2.599171 0.454934 16 1 0 0.015706 -1.106919 1.126681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449551 0.000000 3 H 1.105291 2.156690 0.000000 4 H 2.156690 1.105291 2.366005 0.000000 5 C 4.081735 4.310750 4.919247 5.228330 0.000000 6 H 4.976211 5.329857 5.790220 6.282901 1.098709 7 H 3.286331 3.799775 4.002631 4.686042 1.100109 8 C 4.310801 4.081724 5.228482 4.919173 1.326115 9 H 5.329900 4.976233 6.283045 5.790204 2.131105 10 H 3.799870 3.286318 4.686267 4.002567 2.130518 11 C 1.335227 2.478369 2.114753 3.404096 3.432893 12 H 2.142904 2.793027 3.115322 3.865618 2.858160 13 H 2.130046 3.474483 2.465131 4.286682 3.888299 14 C 2.478369 1.335227 3.404096 2.114753 3.971562 15 H 3.474483 2.130046 4.286683 2.465131 4.691698 16 H 2.793027 2.142904 3.865619 3.115322 3.332573 6 7 8 9 10 6 H 0.000000 7 H 1.851391 0.000000 8 C 2.131105 2.130519 0.000000 9 H 2.514449 3.120820 1.098709 0.000000 10 H 3.120821 2.510241 1.100110 1.851392 0.000000 11 C 4.129416 2.629826 3.971512 4.961251 3.803322 12 H 3.479304 2.361661 3.332330 4.203721 3.336740 13 H 4.383068 2.970868 4.691705 5.681685 4.677010 14 C 4.961339 3.803336 3.432922 4.129476 2.629770 15 H 5.681738 4.676948 3.888270 4.383103 2.970716 16 H 4.203999 3.336972 2.858317 3.479444 2.361697 11 12 13 14 15 11 C 0.000000 12 H 1.098307 0.000000 13 H 1.097719 1.851767 0.000000 14 C 3.007471 2.804301 4.103435 0.000000 15 H 4.103435 3.864770 5.198120 1.097720 0.000000 16 H 2.804302 2.213763 3.864771 1.098307 1.851767 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): 4.3839264 1.8274763 1.3783465 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 131.0574756727 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000304 0.000000 0.000004 Rot= 1.000000 0.000000 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) = 0.751806937348E-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=2.08D-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=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-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 0.000260019 -0.000000187 0.000006906 2 6 0.000259896 0.000000100 0.000006765 3 1 0.000018954 0.000000002 -0.000002170 4 1 0.000018909 -0.000000004 -0.000002206 5 6 -0.000526090 0.000262961 -0.000044584 6 1 0.000237945 -0.000152442 -0.000201145 7 1 -0.000321932 -0.000149272 0.000191645 8 6 -0.000525917 -0.000262814 -0.000044474 9 1 0.000237954 0.000152268 -0.000201137 10 1 -0.000321928 0.000149472 0.000191655 11 6 0.000281326 -0.000003115 0.000039813 12 1 0.000027160 -0.000000315 0.000006983 13 1 0.000022587 -0.000000325 0.000002544 14 6 0.000281344 0.000003045 0.000039869 15 1 0.000022572 0.000000323 0.000002531 16 1 0.000027201 0.000000301 0.000007007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526090 RMS 0.000180368 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 = 0.000000475 at pt 21 Maximum DWI gradient std dev = 0.338315230 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 12.96776 # 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 1.692814 0.724599 -0.162291 2 6 0 1.692621 -0.724960 -0.162381 3 1 0 2.487116 1.182813 -0.779374 4 1 0 2.486709 -1.183310 -0.779639 5 6 0 -2.409655 0.663327 -0.348997 6 1 0 -3.289558 1.257686 -0.066631 7 1 0 -1.526022 1.255148 -0.630650 8 6 0 -2.409824 -0.662776 -0.348867 9 1 0 -3.289877 -1.256855 -0.066384 10 1 0 -1.526339 -1.254877 -0.630401 11 6 0 0.835620 1.503527 0.502025 12 1 0 0.027091 1.106658 1.130511 13 1 0 0.891860 2.598854 0.456403 14 6 0 0.835325 -1.503742 0.501976 15 1 0 0.891268 -2.599078 0.456212 16 1 0 0.027005 -1.106736 1.130644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449559 0.000000 3 H 1.105290 2.156734 0.000000 4 H 2.156734 1.105290 2.366123 0.000000 5 C 4.107173 4.334840 4.943021 5.250704 0.000000 6 H 5.011722 5.363036 5.820960 6.311267 1.098736 7 H 3.295716 3.807856 4.016544 4.697902 1.100177 8 C 4.334889 4.107152 5.250863 4.942929 1.326103 9 H 5.363075 5.011728 6.311418 5.820918 2.131141 10 H 3.807939 3.295688 4.698122 4.016460 2.130479 11 C 1.335226 2.478314 2.114777 3.404093 3.458610 12 H 2.142882 2.792917 3.115315 3.865533 2.884998 13 H 2.130057 3.474457 2.465190 4.286736 3.910874 14 C 2.478314 1.335226 3.404093 2.114777 3.993776 15 H 3.474457 2.130057 4.286736 2.465190 4.710387 16 H 2.792917 2.142882 3.865533 3.115314 3.355559 6 7 8 9 10 6 H 0.000000 7 H 1.851535 0.000000 8 C 2.131141 2.130479 0.000000 9 H 2.514541 3.120857 1.098736 0.000000 10 H 3.120857 2.510026 1.100177 1.851536 0.000000 11 C 4.171438 2.630968 3.993719 4.996251 3.803949 12 H 3.529322 2.352848 3.355295 4.245118 3.330285 13 H 4.422279 2.972100 4.710393 5.711981 4.677614 14 C 4.996344 3.803982 3.458634 4.171485 2.630907 15 H 5.712031 4.677566 3.910835 4.422290 2.971941 16 H 4.245415 3.330547 2.885167 3.529465 2.352893 11 12 13 14 15 11 C 0.000000 12 H 1.098280 0.000000 13 H 1.097719 1.851728 0.000000 14 C 3.007268 2.804012 4.103238 0.000000 15 H 4.103238 3.864449 5.197932 1.097719 0.000000 16 H 2.804013 2.213394 3.864450 1.098279 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): 4.3859183 1.8043054 1.3649987 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 130.8880829079 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000287 0.000000 0.000015 Rot= 1.000000 0.000000 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) = 0.750989650239E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-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 0.000231287 0.000000830 -0.000003625 2 6 0.000231159 -0.000000919 -0.000003767 3 1 0.000014358 -0.000000319 -0.000004120 4 1 0.000014303 0.000000322 -0.000004151 5 6 -0.000489666 0.000280817 -0.000046191 6 1 0.000270173 -0.000162782 -0.000196385 7 1 -0.000347952 -0.000159574 0.000186790 8 6 -0.000489475 -0.000280673 -0.000046066 9 1 0.000270175 0.000162591 -0.000196376 10 1 -0.000347954 0.000159789 0.000186800 11 6 0.000271591 -0.000004082 0.000051540 12 1 0.000028483 0.000000086 0.000008440 13 1 0.000021693 -0.000000387 0.000003534 14 6 0.000271613 0.000004017 0.000051595 15 1 0.000021676 0.000000385 0.000003521 16 1 0.000028536 -0.000000104 0.000008460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489666 RMS 0.000179307 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 = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.374171909 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.21714 # 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 1.700574 0.724601 -0.162624 2 6 0 1.700377 -0.724965 -0.162719 3 1 0 2.492869 1.182870 -0.782242 4 1 0 2.492445 -1.183369 -0.782527 5 6 0 -2.426459 0.663325 -0.350840 6 1 0 -3.316552 1.257740 -0.102471 7 1 0 -1.532579 1.255036 -0.598620 8 6 0 -2.426621 -0.662769 -0.350705 9 1 0 -3.316859 -1.256916 -0.102216 10 1 0 -1.532884 -1.254748 -0.598363 11 6 0 0.845219 1.503427 0.504179 12 1 0 0.039130 1.106479 1.135693 13 1 0 0.900971 2.598761 0.458143 14 6 0 0.844926 -1.503645 0.504132 15 1 0 0.900373 -2.598989 0.457946 16 1 0 0.039058 -1.106560 1.135843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449566 0.000000 3 H 1.105291 2.156778 0.000000 4 H 2.156778 1.105291 2.366240 0.000000 5 C 4.131777 4.358154 4.965463 5.271835 0.000000 6 H 5.045732 5.394842 5.849536 6.337660 1.098764 7 H 3.305258 3.816073 4.030280 4.709614 1.100245 8 C 4.358200 4.131745 5.272001 4.965350 1.326093 9 H 5.394877 5.045719 6.337818 5.849465 2.131185 10 H 3.816143 3.305212 4.709829 4.030171 2.130434 11 C 1.335226 2.478261 2.114802 3.404092 3.484352 12 H 2.142862 2.792813 3.115309 3.865453 2.912953 13 H 2.130069 3.474432 2.465247 4.286790 3.933466 14 C 2.478262 1.335226 3.404092 2.114802 4.016054 15 H 3.474432 2.130069 4.286790 2.465247 4.729126 16 H 2.792813 2.142862 3.865454 3.115309 3.379570 6 7 8 9 10 6 H 0.000000 7 H 1.851683 0.000000 8 C 2.131185 2.130434 0.000000 9 H 2.514655 3.120893 1.098764 0.000000 10 H 3.120894 2.509785 1.100246 1.851684 0.000000 11 C 4.212924 2.632829 4.015989 5.030915 3.805063 12 H 3.580018 2.345246 3.379282 4.287274 3.324692 13 H 4.460955 2.973972 4.729131 5.741980 4.678610 14 C 5.031015 3.805117 3.484371 4.212955 2.632760 15 H 5.742027 4.678578 3.933415 4.460940 2.973804 16 H 4.287593 3.324988 2.913134 3.580165 2.345300 11 12 13 14 15 11 C 0.000000 12 H 1.098252 0.000000 13 H 1.097718 1.851689 0.000000 14 C 3.007073 2.803734 4.103047 0.000000 15 H 4.103047 3.864139 5.197750 1.097718 0.000000 16 H 2.803735 2.213039 3.864140 1.098252 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): 4.3867823 1.7819413 1.3521426 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 130.7213246817 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000269 0.000000 0.000025 Rot= 1.000000 0.000000 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) = 0.750215752483E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-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 0.000203093 0.000002505 -0.000012332 2 6 0.000202952 -0.000002599 -0.000012482 3 1 0.000009591 -0.000000793 -0.000005251 4 1 0.000009522 0.000000803 -0.000005276 5 6 -0.000452473 0.000299415 -0.000046715 6 1 0.000303777 -0.000173612 -0.000189162 7 1 -0.000375152 -0.000170265 0.000179601 8 6 -0.000452258 -0.000299275 -0.000046572 9 1 0.000303769 0.000173403 -0.000189153 10 1 -0.000375163 0.000170497 0.000179610 11 6 0.000260565 -0.000005811 0.000060471 12 1 0.000029890 0.000000603 0.000009005 13 1 0.000020679 -0.000000483 0.000004363 14 6 0.000260592 0.000005754 0.000060527 15 1 0.000020659 0.000000483 0.000004349 16 1 0.000029959 -0.000000627 0.000009016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452473 RMS 0.000179249 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 = 0.000000567 at pt 23 Maximum DWI gradient std dev = 0.412853596 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.46652 # 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 1.707820 0.724603 -0.163306 2 6 0 1.707617 -0.724970 -0.163407 3 1 0 2.497526 1.182928 -0.786181 4 1 0 2.497083 -1.183428 -0.786488 5 6 0 -2.442912 0.663323 -0.352810 6 1 0 -3.342132 1.257803 -0.139883 7 1 0 -1.539822 1.254913 -0.565272 8 6 0 -2.443067 -0.662762 -0.352671 9 1 0 -3.342425 -1.256988 -0.139620 10 1 0 -1.540113 -1.254606 -0.565006 11 6 0 0.854947 1.503331 0.506789 12 1 0 0.051855 1.106306 1.142016 13 1 0 0.910195 2.598671 0.460321 14 6 0 0.854655 -1.503552 0.506744 15 1 0 0.909589 -2.598901 0.460116 16 1 0 0.051799 -1.106392 1.142185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449573 0.000000 3 H 1.105292 2.156821 0.000000 4 H 2.156821 1.105292 2.366356 0.000000 5 C 4.155508 4.380653 4.986556 5.291703 0.000000 6 H 5.078077 5.425118 5.875791 6.361929 1.098790 7 H 3.315114 3.824564 4.044029 4.721339 1.100314 8 C 4.380696 4.155462 5.291877 4.986418 1.326085 9 H 5.425148 5.078043 6.362095 5.875687 2.131236 10 H 3.824617 3.315048 4.721548 4.043892 2.130381 11 C 1.335228 2.478211 2.114827 3.404093 3.510043 12 H 2.142844 2.792713 3.115305 3.865379 2.941871 13 H 2.130081 3.474408 2.465303 4.286843 3.956018 14 C 2.478211 1.335228 3.404093 2.114827 4.038333 15 H 3.474408 2.130081 4.286844 2.465303 4.747865 16 H 2.792714 2.142845 3.865379 3.115305 3.404480 6 7 8 9 10 6 H 0.000000 7 H 1.851833 0.000000 8 C 2.131236 2.130381 0.000000 9 H 2.514791 3.120929 1.098790 0.000000 10 H 3.120930 2.509519 1.100314 1.851834 0.000000 11 C 4.253698 2.635516 4.038257 5.065090 3.806740 12 H 3.631166 2.338878 3.404163 4.329998 3.319968 13 H 4.498939 2.976594 4.747869 5.771551 4.680069 14 C 5.065198 3.806818 3.510056 4.253711 2.635438 15 H 5.771595 4.680055 3.955953 4.498893 2.976415 16 H 4.330345 3.320305 2.942067 3.631317 2.338943 11 12 13 14 15 11 C 0.000000 12 H 1.098226 0.000000 13 H 1.097717 1.851650 0.000000 14 C 3.006882 2.803465 4.102862 0.000000 15 H 4.102861 3.863840 5.197573 1.097717 0.000000 16 H 2.803467 2.212698 3.863842 1.098226 1.851650 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): 4.3865252 1.7604021 1.3397897 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 130.5574390730 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000252 0.000000 0.000035 Rot= 1.000000 0.000000 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) = 0.749486726754E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.04D-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=5.69D-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 0.000175600 0.000004727 -0.000018982 2 6 0.000175450 -0.000004829 -0.000019133 3 1 0.000004802 -0.000001388 -0.000005560 4 1 0.000004718 0.000001406 -0.000005574 5 6 -0.000414273 0.000318223 -0.000046073 6 1 0.000338040 -0.000184629 -0.000178866 7 1 -0.000402759 -0.000181031 0.000169504 8 6 -0.000414027 -0.000318089 -0.000045915 9 1 0.000338019 0.000184400 -0.000178857 10 1 -0.000402784 0.000181283 0.000169513 11 6 0.000247845 -0.000008154 0.000066258 12 1 0.000031194 0.000001201 0.000008701 13 1 0.000019521 -0.000000605 0.000004994 14 6 0.000247873 0.000008110 0.000066310 15 1 0.000019501 0.000000606 0.000004982 16 1 0.000031279 -0.000001231 0.000008699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414273 RMS 0.000179993 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 = 0.000000612 at pt 25 Maximum DWI gradient std dev = 0.454290298 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 13.71589 # 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 1.714558 0.724605 -0.164314 2 6 0 1.714349 -0.724974 -0.164421 3 1 0 2.501135 1.182984 -0.791100 4 1 0 2.500670 -1.183487 -0.791430 5 6 0 -2.458995 0.663322 -0.354886 6 1 0 -3.366126 1.257876 -0.178776 7 1 0 -1.547884 1.254778 -0.530658 8 6 0 -2.459140 -0.662755 -0.354742 9 1 0 -3.366402 -1.257071 -0.178503 10 1 0 -1.548158 -1.254449 -0.530382 11 6 0 0.864775 1.503237 0.509811 12 1 0 0.065188 1.106140 1.149356 13 1 0 0.919513 2.598583 0.462909 14 6 0 0.864484 -1.503461 0.509768 15 1 0 0.918900 -2.598816 0.462696 16 1 0 0.065150 -1.106229 1.149545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449579 0.000000 3 H 1.105294 2.156864 0.000000 4 H 2.156864 1.105294 2.366471 0.000000 5 C 4.178351 4.402322 5.006317 5.310325 0.000000 6 H 5.108613 5.453725 5.899601 6.383955 1.098815 7 H 3.325480 3.833498 4.058021 4.733278 1.100381 8 C 4.402362 4.178290 5.310508 5.006154 1.326077 9 H 5.453751 5.108557 6.384131 5.899460 2.131292 10 H 3.833533 3.325391 4.733479 4.057855 2.130321 11 C 1.335231 2.478162 2.114853 3.404095 3.535619 12 H 2.142830 2.792619 3.115303 3.865309 2.971587 13 H 2.130094 3.474384 2.465357 4.286897 3.978485 14 C 2.478163 1.335231 3.404096 2.114853 4.060553 15 H 3.474384 2.130094 4.286897 2.465357 4.766567 16 H 2.792620 2.142830 3.865310 3.115303 3.430150 6 7 8 9 10 6 H 0.000000 7 H 1.851981 0.000000 8 C 2.131293 2.130321 0.000000 9 H 2.514946 3.120962 1.098815 0.000000 10 H 3.120963 2.509227 1.100382 1.851982 0.000000 11 C 4.293586 2.639172 4.060466 5.098621 3.809079 12 H 3.682509 2.333783 3.429801 4.373075 3.316140 13 H 4.536073 2.980107 4.766569 5.800564 4.682082 14 C 5.098739 3.809185 3.535625 4.293580 2.639084 15 H 5.800604 4.682090 3.978403 4.535993 2.979916 16 H 4.373452 3.316521 2.971799 3.682664 2.333856 11 12 13 14 15 11 C 0.000000 12 H 1.098200 0.000000 13 H 1.097716 1.851612 0.000000 14 C 3.006698 2.803206 4.102681 0.000000 15 H 4.102681 3.863551 5.197400 1.097716 0.000000 16 H 2.803208 2.212369 3.863553 1.098200 1.851612 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): 4.3851724 1.7396870 1.3279395 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 130.3965201149 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000235 0.000000 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) = 0.748805401023E-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=1.48D-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=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.06D-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 0.000149058 0.000007331 -0.000023375 2 6 0.000148896 -0.000007438 -0.000023529 3 1 0.000000181 -0.000002057 -0.000005076 4 1 0.000000083 0.000002081 -0.000005081 5 6 -0.000374833 0.000336712 -0.000044193 6 1 0.000372147 -0.000195524 -0.000165009 7 1 -0.000429933 -0.000191573 0.000156044 8 6 -0.000374567 -0.000336584 -0.000044020 9 1 0.000372116 0.000195282 -0.000165003 10 1 -0.000429966 0.000191835 0.000156048 11 6 0.000232985 -0.000010910 0.000068606 12 1 0.000032172 0.000001832 0.000007582 13 1 0.000018198 -0.000000740 0.000005394 14 6 0.000233017 0.000010877 0.000068659 15 1 0.000018175 0.000000742 0.000005381 16 1 0.000032270 -0.000001867 0.000007571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429966 RMS 0.000181307 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 = 0.000000653 at pt 25 Maximum DWI gradient std dev = 0.498082352 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 1.714328 0.724605 -0.164378 2 6 0 1.714120 -0.724974 -0.164485 3 1 0 2.500880 1.182984 -0.791175 4 1 0 2.500416 -1.183487 -0.791505 5 6 0 -2.458556 0.663322 -0.354744 6 1 0 -3.365356 1.257863 -0.180890 7 1 0 -1.547796 1.254782 -0.528330 8 6 0 -2.458702 -0.662756 -0.354599 9 1 0 -3.365632 -1.257059 -0.180617 10 1 0 -1.548071 -1.254453 -0.528054 11 6 0 0.864551 1.503239 0.509733 12 1 0 0.065022 1.106136 1.149328 13 1 0 0.919250 2.598585 0.462793 14 6 0 0.864260 -1.503463 0.509690 15 1 0 0.918637 -2.598818 0.462579 16 1 0 0.064984 -1.106225 1.149516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449580 0.000000 3 H 1.105283 2.156858 0.000000 4 H 2.156858 1.105283 2.366471 0.000000 5 C 4.177674 4.401680 5.005649 5.309695 0.000000 6 H 5.107625 5.452796 5.898371 6.382814 1.098176 7 H 3.324907 3.833003 4.057835 4.733121 1.099745 8 C 4.401719 4.177613 5.309878 5.005486 1.326078 9 H 5.452821 5.107569 6.382990 5.898230 2.130956 10 H 3.833038 3.324818 4.733322 4.057670 2.129996 11 C 1.335222 2.478158 2.114828 3.404081 3.534942 12 H 2.142802 2.792595 3.115263 3.865274 2.970987 13 H 2.130092 3.474383 2.465343 4.286888 3.977836 14 C 2.478159 1.335222 3.404082 2.114828 4.059964 15 H 3.474384 2.130092 4.286889 2.465342 4.766026 16 H 2.792596 2.142802 3.865275 3.115263 3.429628 6 7 8 9 10 6 H 0.000000 7 H 1.850472 0.000000 8 C 2.130956 2.129996 0.000000 9 H 2.514923 3.120061 1.098176 0.000000 10 H 3.120061 2.509235 1.099746 1.850473 0.000000 11 C 4.292934 2.637939 4.059878 5.098066 3.808229 12 H 3.682390 2.331913 3.429279 4.372967 3.314824 13 H 4.535384 2.979001 4.766029 5.800016 4.681383 14 C 5.098183 3.808335 3.534948 4.292928 2.637851 15 H 5.800055 4.681392 3.977755 4.535304 2.978812 16 H 4.373342 3.315204 2.971197 3.682544 2.331985 11 12 13 14 15 11 C 0.000000 12 H 1.098189 0.000000 13 H 1.097715 1.851605 0.000000 14 C 3.006701 2.803199 4.102684 0.000000 15 H 4.102684 3.863543 5.197403 1.097715 0.000000 16 H 2.803200 2.212361 3.863545 1.098188 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): 4.3853908 1.7402976 1.3282745 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 130.4055695982 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = 0.748791822617E-01 A.U. after 8 cycles NFock= 7 Conv=0.71D-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 0.000153956 0.000000053 -0.000027825 2 6 0.000153802 -0.000000111 -0.000027994 3 1 0.000006144 0.000000109 -0.000010739 4 1 0.000006093 -0.000000112 -0.000010796 5 6 -0.000377350 0.000000833 -0.000049863 6 1 -0.000044642 -0.000000430 -0.000081401 7 1 -0.000018462 -0.000000791 0.000072670 8 6 -0.000377132 -0.000000704 -0.000049722 9 1 -0.000044608 0.000000406 -0.000081380 10 1 -0.000018428 0.000000837 0.000072692 11 6 0.000234419 -0.000002205 0.000076055 12 1 0.000027210 -0.000000327 0.000015570 13 1 0.000018654 -0.000000174 0.000005514 14 6 0.000234456 0.000002130 0.000076108 15 1 0.000018633 0.000000168 0.000005490 16 1 0.000027254 0.000000318 0.000015621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377350 RMS 0.000101193 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 = 0.0007026827 Magnitude of analytic gradient = 0.0007010823 Magnitude of difference = 0.0000055807 Angle between gradients (degrees)= 0.4364 Pt 81 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 95 Maximum DWI gradient std dev = 0.795056423 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 13.96524 # OF POINTS ALONG THE PATH = 81 # 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 1.720822 0.724607 -0.165607 2 6 0 1.720605 -0.724978 -0.165723 3 1 0 2.503815 1.183040 -0.796827 4 1 0 2.503322 -1.183545 -0.797189 5 6 0 -2.474675 0.663322 -0.357010 6 1 0 -3.388372 1.257955 -0.219174 7 1 0 -1.556870 1.254637 -0.494651 8 6 0 -2.474811 -0.662749 -0.356859 9 1 0 -3.388630 -1.257164 -0.218888 10 1 0 -1.557125 -1.254284 -0.494362 11 6 0 0.874645 1.503146 0.513150 12 1 0 0.078980 1.105979 1.157483 13 1 0 0.928876 2.598498 0.465823 14 6 0 0.874355 -1.503373 0.513109 15 1 0 0.928252 -2.598734 0.465598 16 1 0 0.078964 -1.106073 1.157698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449585 0.000000 3 H 1.105295 2.156906 0.000000 4 H 2.156906 1.105295 2.366585 0.000000 5 C 4.200308 4.423160 5.024830 5.327770 0.000000 6 H 5.137236 5.480560 5.920909 6.403678 1.098831 7 H 3.336535 3.843034 4.072542 4.745674 1.100439 8 C 4.423197 4.200229 5.327967 5.024632 1.326071 9 H 5.480580 5.137152 6.403867 5.920722 2.131351 10 H 3.843049 3.336418 4.745868 4.072338 2.130252 11 C 1.335234 2.478115 2.114877 3.404098 3.560959 12 H 2.142815 2.792528 3.115299 3.865242 3.001798 13 H 2.130106 3.474360 2.465408 4.286949 4.000766 14 C 2.478116 1.335234 3.404099 2.114877 4.082607 15 H 3.474361 2.130106 4.286949 2.465408 4.785145 16 H 2.792529 2.142816 3.865243 3.115300 3.456324 6 7 8 9 10 6 H 0.000000 7 H 1.852107 0.000000 8 C 2.131351 2.130252 0.000000 9 H 2.515120 3.120983 1.098831 0.000000 10 H 3.120984 2.508921 1.100440 1.852108 0.000000 11 C 4.332405 2.643800 4.082508 5.131345 3.812086 12 H 3.733740 2.329732 3.455934 4.416238 3.313046 13 H 4.572189 2.984527 4.785147 5.828878 4.684665 14 C 5.131474 3.812225 3.560956 4.332376 2.643698 15 H 5.828912 4.684696 4.000664 4.572067 2.984321 16 H 4.416654 3.313482 3.002031 3.733902 2.329819 11 12 13 14 15 11 C 0.000000 12 H 1.098175 0.000000 13 H 1.097715 1.851575 0.000000 14 C 3.006519 2.802955 4.102506 0.000000 15 H 4.102506 3.863272 5.197232 1.097715 0.000000 16 H 2.802958 2.212052 3.863274 1.098175 1.851575 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): 4.3828470 1.7198121 1.3165931 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 130.2390347571 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000225 0.000000 0.000051 Rot= 1.000000 0.000000 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) = 0.748175514466E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-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 0.000123936 0.000009809 -0.000025765 2 6 0.000123746 -0.000009940 -0.000025933 3 1 -0.000003864 -0.000002659 -0.000004191 4 1 -0.000003995 0.000002699 -0.000004172 5 6 -0.000334629 0.000351378 -0.000041644 6 1 0.000400744 -0.000204142 -0.000146134 7 1 -0.000451539 -0.000199847 0.000137755 8 6 -0.000334312 -0.000351260 -0.000041448 9 1 0.000400692 0.000203877 -0.000146130 10 1 -0.000451597 0.000200134 0.000137758 11 6 0.000216186 -0.000013473 0.000068226 12 1 0.000032413 0.000002344 0.000006166 13 1 0.000016742 -0.000000844 0.000005559 14 6 0.000216217 0.000013467 0.000068277 15 1 0.000016716 0.000000850 0.000005552 16 1 0.000032544 -0.000002393 0.000006123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451597 RMS 0.000181727 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 = 0.000000759 at pt 34 Maximum DWI gradient std dev = 0.518603606 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 1.720587 0.724607 -0.165668 2 6 0 1.720371 -0.724978 -0.165783 3 1 0 2.503575 1.183040 -0.796868 4 1 0 2.503084 -1.183544 -0.797227 5 6 0 -2.474203 0.663322 -0.356841 6 1 0 -3.387455 1.257942 -0.221321 7 1 0 -1.556862 1.254642 -0.492238 8 6 0 -2.474339 -0.662750 -0.356690 9 1 0 -3.387713 -1.257151 -0.221035 10 1 0 -1.557118 -1.254288 -0.491950 11 6 0 0.874392 1.503147 0.513042 12 1 0 0.078764 1.105974 1.157390 13 1 0 0.928587 2.598499 0.465679 14 6 0 0.874103 -1.503375 0.513001 15 1 0 0.927964 -2.598734 0.465456 16 1 0 0.078746 -1.106068 1.157602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449585 0.000000 3 H 1.105281 2.156899 0.000000 4 H 2.156899 1.105281 2.366585 0.000000 5 C 4.199591 4.422480 5.024142 5.327124 0.000000 6 H 5.136111 5.479502 5.919552 6.402420 1.098165 7 H 3.336054 3.842620 4.072478 4.745623 1.099776 8 C 4.422516 4.199513 5.327319 5.023947 1.326072 9 H 5.479521 5.136027 6.402608 5.919367 2.131000 10 H 3.842634 3.335938 4.745816 4.072277 2.129913 11 C 1.335222 2.478109 2.114845 3.404079 3.560210 12 H 2.142780 2.792498 3.115249 3.865198 3.001079 13 H 2.130102 3.474358 2.465388 4.286937 4.000054 14 C 2.478110 1.335222 3.404080 2.114845 4.081955 15 H 3.474358 2.130102 4.286937 2.465387 4.784551 16 H 2.792499 2.142780 3.865199 3.115249 3.455695 6 7 8 9 10 6 H 0.000000 7 H 1.850534 0.000000 8 C 2.131000 2.129913 0.000000 9 H 2.515093 3.120044 1.098165 0.000000 10 H 3.120044 2.508931 1.099776 1.850535 0.000000 11 C 4.331600 2.642601 4.081856 5.130658 3.811260 12 H 3.733445 2.327799 3.455308 4.415979 3.311686 13 H 4.571354 2.983456 4.784552 5.828212 4.683988 14 C 5.130787 3.811398 3.560207 4.331571 2.642500 15 H 5.828246 4.684021 3.999953 4.571234 2.983252 16 H 4.416392 3.312120 3.001309 3.733605 2.327884 11 12 13 14 15 11 C 0.000000 12 H 1.098160 0.000000 13 H 1.097713 1.851565 0.000000 14 C 3.006522 2.802945 4.102508 0.000000 15 H 4.102508 3.863260 5.197233 1.097714 0.000000 16 H 2.802947 2.212042 3.863263 1.098160 1.851564 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): 4.3830932 1.7204607 1.3169506 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 130.2486035921 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = 0.748160948749E-01 A.U. after 8 cycles NFock= 7 Conv=0.87D-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 0.000130517 0.000000049 -0.000031581 2 6 0.000130353 -0.000000102 -0.000031759 3 1 0.000003881 0.000000092 -0.000011302 4 1 0.000003827 -0.000000095 -0.000011362 5 6 -0.000337190 0.000001386 -0.000047143 6 1 -0.000036763 -0.000000757 -0.000077378 7 1 -0.000019387 -0.000000987 0.000069080 8 6 -0.000336956 -0.000001266 -0.000046994 9 1 -0.000036726 0.000000728 -0.000077355 10 1 -0.000019349 0.000001036 0.000069105 11 6 0.000216127 -0.000002257 0.000076699 12 1 0.000025515 -0.000000436 0.000015943 13 1 0.000017227 0.000000285 0.000005663 14 6 0.000216160 0.000002187 0.000076751 15 1 0.000017203 -0.000000290 0.000005636 16 1 0.000025563 0.000000427 0.000015996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337190 RMS 0.000091362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000152 Magnitude of corrector gradient = 0.0006347964 Magnitude of analytic gradient = 0.0006329716 Magnitude of difference = 0.0000061825 Angle between gradients (degrees)= 0.5339 Pt 82 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000819 at pt 128 Maximum DWI gradient std dev = 0.857385764 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 14.21459 # OF POINTS ALONG THE PATH = 82 # 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 1.726646 0.724608 -0.167157 2 6 0 1.726420 -0.724982 -0.167283 3 1 0 2.505628 1.183095 -0.803284 4 1 0 2.505103 -1.183601 -0.803681 5 6 0 -2.490005 0.663322 -0.359195 6 1 0 -3.408739 1.258040 -0.260680 7 1 0 -1.567011 1.254487 -0.457663 8 6 0 -2.490129 -0.662744 -0.359037 9 1 0 -3.408973 -1.257267 -0.260379 10 1 0 -1.567243 -1.254105 -0.457360 11 6 0 0.884572 1.503058 0.516792 12 1 0 0.093201 1.105826 1.166312 13 1 0 0.938319 2.598416 0.469068 14 6 0 0.884284 -1.503289 0.516754 15 1 0 0.937682 -2.598655 0.468830 16 1 0 0.093212 -1.105925 1.166556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449590 0.000000 3 H 1.105297 2.156947 0.000000 4 H 2.156947 1.105297 2.366697 0.000000 5 C 4.221467 4.443249 5.042195 5.344137 0.000000 6 H 5.163862 5.505539 5.939678 6.421058 1.098848 7 H 3.348632 3.853480 4.087902 4.758793 1.100496 8 C 4.443282 4.221366 5.344349 5.041958 1.326066 9 H 5.505552 5.163745 6.421263 5.939436 2.131414 10 H 3.853470 3.348482 4.758980 4.087654 2.130177 11 C 1.335238 2.478070 2.114900 3.404102 3.586123 12 H 2.142804 2.792443 3.115298 3.865181 3.032481 13 H 2.130117 3.474337 2.465455 4.286998 4.022936 14 C 2.478070 1.335238 3.404102 2.114900 4.104548 15 H 3.474338 2.130117 4.286999 2.465455 4.803661 16 H 2.792445 2.142805 3.865182 3.115299 3.482982 6 7 8 9 10 6 H 0.000000 7 H 1.852236 0.000000 8 C 2.131415 2.130176 0.000000 9 H 2.515307 3.121002 1.098847 0.000000 10 H 3.121003 2.508592 1.100497 1.852237 0.000000 11 C 4.370012 2.649831 4.104434 5.163130 3.816060 12 H 3.784582 2.327166 3.482546 4.459247 3.310991 13 H 4.607174 2.990260 4.803663 5.856393 4.688073 14 C 5.163272 3.816237 3.586110 4.369957 2.649712 15 H 5.856420 4.688132 4.022811 4.607004 2.990032 16 H 4.459707 3.311491 3.032737 3.784752 2.327267 11 12 13 14 15 11 C 0.000000 12 H 1.098151 0.000000 13 H 1.097714 1.851539 0.000000 14 C 3.006347 2.802716 4.102338 0.000000 15 H 4.102337 3.863006 5.197071 1.097714 0.000000 16 H 2.802719 2.211751 3.863009 1.098151 1.851539 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): 4.3795199 1.7006833 1.3057013 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 130.0840067028 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000210 0.000000 0.000057 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.747603241330E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=2.06D-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=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-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 0.000100182 0.000012547 -0.000025493 2 6 0.000099971 -0.000012694 -0.000025667 3 1 -0.000007532 -0.000003310 -0.000002437 4 1 -0.000007689 0.000003363 -0.000002399 5 6 -0.000292736 0.000366036 -0.000037564 6 1 0.000429573 -0.000212907 -0.000123976 7 1 -0.000472993 -0.000208119 0.000116427 8 6 -0.000292374 -0.000365928 -0.000037344 9 1 0.000429501 0.000212623 -0.000123976 10 1 -0.000473070 0.000208421 0.000116423 11 6 0.000196350 -0.000016278 0.000063720 12 1 0.000032104 0.000002878 0.000003859 13 1 0.000015053 -0.000000962 0.000005436 14 6 0.000196375 0.000016296 0.000063767 15 1 0.000015023 0.000000970 0.000005431 16 1 0.000032262 -0.000002937 0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473070 RMS 0.000182788 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 = 0.000000639 at pt 32 Maximum DWI gradient std dev = 0.577067252 at pt 167 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 1.726384 0.724608 -0.167218 2 6 0 1.726159 -0.724982 -0.167342 3 1 0 2.505378 1.183095 -0.803299 4 1 0 2.504856 -1.183601 -0.803692 5 6 0 -2.489461 0.663322 -0.358995 6 1 0 -3.407646 1.258024 -0.263047 7 1 0 -1.567034 1.254496 -0.454975 8 6 0 -2.489585 -0.662744 -0.358836 9 1 0 -3.407881 -1.257252 -0.262746 10 1 0 -1.567267 -1.254112 -0.454672 11 6 0 0.884272 1.503059 0.516653 12 1 0 0.092924 1.105820 1.166166 13 1 0 0.937979 2.598417 0.468890 14 6 0 0.883984 -1.503290 0.516614 15 1 0 0.937343 -2.598656 0.468654 16 1 0 0.092932 -1.105918 1.166406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449590 0.000000 3 H 1.105279 2.156938 0.000000 4 H 2.156938 1.105279 2.366696 0.000000 5 C 4.220649 4.442473 5.041427 5.343414 0.000000 6 H 5.162555 5.504309 5.938125 6.419619 1.098153 7 H 3.348162 3.853075 4.087905 4.758803 1.099804 8 C 4.442506 4.220549 5.343625 5.041193 1.326067 9 H 5.504323 5.162439 6.419822 5.937887 2.131048 10 H 3.853064 3.348013 4.758987 4.087661 2.129824 11 C 1.335222 2.478062 2.114860 3.404078 3.585246 12 H 2.142761 2.792407 3.115236 3.865126 3.031605 13 H 2.130111 3.474334 2.465429 4.286984 4.022104 14 C 2.478062 1.335222 3.404079 2.114860 4.103782 15 H 3.474335 2.130111 4.286984 2.465429 4.802966 16 H 2.792408 2.142761 3.865128 3.115236 3.482213 6 7 8 9 10 6 H 0.000000 7 H 1.850594 0.000000 8 C 2.131048 2.129824 0.000000 9 H 2.515277 3.120023 1.098153 0.000000 10 H 3.120023 2.508608 1.099805 1.850595 0.000000 11 C 4.369042 2.648536 4.103668 5.162301 3.815168 12 H 3.784151 2.325008 3.481781 4.458871 3.309475 13 H 4.606173 2.989103 4.802967 5.855593 4.687345 14 C 5.162442 3.815345 3.585233 4.368986 2.648418 15 H 5.855621 4.687405 4.021980 4.606005 2.988879 16 H 4.459327 3.309972 3.031857 3.784319 2.325106 11 12 13 14 15 11 C 0.000000 12 H 1.098134 0.000000 13 H 1.097713 1.851528 0.000000 14 C 3.006349 2.802703 4.102339 0.000000 15 H 4.102339 3.862991 5.197072 1.097713 0.000000 16 H 2.802706 2.211737 3.862994 1.098134 1.851528 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): 4.3797967 1.7014168 1.3061088 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 130.0945532551 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = 0.747587293026E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 0.000108630 0.000000046 -0.000033031 2 6 0.000108459 -0.000000096 -0.000033208 3 1 0.000002105 0.000000081 -0.000011245 4 1 0.000002049 -0.000000083 -0.000011305 5 6 -0.000295377 0.000001431 -0.000043265 6 1 -0.000029243 -0.000000802 -0.000071759 7 1 -0.000020037 -0.000001097 0.000064141 8 6 -0.000295126 -0.000001320 -0.000043106 9 1 -0.000029203 0.000000769 -0.000071734 10 1 -0.000019997 0.000001148 0.000064166 11 6 0.000194506 -0.000001693 0.000074391 12 1 0.000023798 -0.000000240 0.000015141 13 1 0.000015541 -0.000000134 0.000005604 14 6 0.000194534 0.000001629 0.000074437 15 1 0.000015516 0.000000129 0.000005578 16 1 0.000023845 0.000000233 0.000015193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295377 RMS 0.000080885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000209 Magnitude of corrector gradient = 0.0005627489 Magnitude of analytic gradient = 0.0005603902 Magnitude of difference = 0.0000080242 Angle between gradients (degrees)= 0.7825 Pt 83 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000718 at pt 150 Maximum DWI gradient std dev = 0.929889344 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 14.46390 # OF POINTS ALONG THE PATH = 83 # 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 1.732075 0.724609 -0.168917 2 6 0 1.731839 -0.724985 -0.169053 3 1 0 2.506693 1.183148 -0.810315 4 1 0 2.506131 -1.183656 -0.810751 5 6 0 -2.504999 0.663323 -0.361421 6 1 0 -3.427124 1.258128 -0.303201 7 1 0 -1.578439 1.254333 -0.419754 8 6 0 -2.505108 -0.662739 -0.361253 9 1 0 -3.427332 -1.257377 -0.302883 10 1 0 -1.578644 -1.253916 -0.419433 11 6 0 0.894529 1.502975 0.520672 12 1 0 0.107745 1.105684 1.175666 13 1 0 0.947826 2.598338 0.472589 14 6 0 0.894242 -1.503208 0.520636 15 1 0 0.947174 -2.598580 0.472336 16 1 0 0.107786 -1.105787 1.175942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449594 0.000000 3 H 1.105298 2.156986 0.000000 4 H 2.156986 1.105298 2.366804 0.000000 5 C 4.241887 4.462644 5.058535 5.359538 0.000000 6 H 5.188450 5.528620 5.955919 6.436104 1.098863 7 H 3.361998 3.865034 4.104377 4.772879 1.100549 8 C 4.462673 4.241761 5.359767 5.058252 1.326062 9 H 5.528625 5.188294 6.436327 5.955614 2.131482 10 H 3.864995 3.361809 4.773055 4.104078 2.130095 11 C 1.335241 2.478026 2.114921 3.404105 3.611078 12 H 2.142794 2.792364 3.115296 3.865124 3.063454 13 H 2.130126 3.474314 2.465497 4.287045 4.044979 14 C 2.478027 1.335241 3.404106 2.114921 4.126345 15 H 3.474314 2.130126 4.287046 2.465496 4.822101 16 H 2.792366 2.142795 3.865126 3.115297 3.509968 6 7 8 9 10 6 H 0.000000 7 H 1.852360 0.000000 8 C 2.131482 2.130094 0.000000 9 H 2.515506 3.121017 1.098862 0.000000 10 H 3.121019 2.508249 1.100550 1.852361 0.000000 11 C 4.406291 2.657403 4.126213 5.193868 3.821103 12 H 3.834787 2.326087 3.509479 4.501882 3.309980 13 H 4.640927 2.997439 4.822102 5.883018 4.692400 14 C 5.194025 3.821324 3.611052 4.406202 2.657263 15 H 5.883038 4.692492 4.044824 4.640699 2.997187 16 H 4.502394 3.310553 3.063735 3.834965 2.326201 11 12 13 14 15 11 C 0.000000 12 H 1.098128 0.000000 13 H 1.097713 1.851504 0.000000 14 C 3.006183 2.802492 4.102178 0.000000 15 H 4.102177 3.862756 5.196918 1.097713 0.000000 16 H 2.802495 2.211471 3.862759 1.098128 1.851504 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): 4.3752749 1.6822600 1.2952354 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 129.9312555149 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000197 0.000000 0.000063 Rot= 1.000000 0.000000 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) = 0.747094830212E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 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 0.000078351 0.000015017 -0.000022809 2 6 0.000078119 -0.000015181 -0.000022994 3 1 -0.000010399 -0.000003876 -0.000000168 4 1 -0.000010581 0.000003940 -0.000000115 5 6 -0.000249487 0.000380229 -0.000032230 6 1 0.000457123 -0.000221468 -0.000098045 7 1 -0.000492872 -0.000216064 0.000091573 8 6 -0.000249087 -0.000380131 -0.000031991 9 1 0.000457030 0.000221171 -0.000098054 10 1 -0.000492966 0.000216376 0.000091561 11 6 0.000173329 -0.000018720 0.000055574 12 1 0.000030832 0.000003305 0.000001070 13 1 0.000013138 -0.000001055 0.000005009 14 6 0.000173350 0.000018765 0.000055626 15 1 0.000013103 0.000001064 0.000005003 16 1 0.000031016 -0.000003371 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492966 RMS 0.000184276 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 = 0.000000830 at pt 42 Maximum DWI gradient std dev = 0.690298820 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 1.731778 0.724609 -0.168980 2 6 0 1.731543 -0.724985 -0.169115 3 1 0 2.506426 1.183148 -0.810307 4 1 0 2.505866 -1.183656 -0.810739 5 6 0 -2.504364 0.663323 -0.361181 6 1 0 -3.425820 1.258111 -0.305848 7 1 0 -1.578494 1.254345 -0.416715 8 6 0 -2.504474 -0.662740 -0.361014 9 1 0 -3.426028 -1.257361 -0.305530 10 1 0 -1.578700 -1.253928 -0.416395 11 6 0 0.894171 1.502976 0.520497 12 1 0 0.107397 1.105676 1.175463 13 1 0 0.947423 2.598338 0.472372 14 6 0 0.893885 -1.503209 0.520461 15 1 0 0.946772 -2.598580 0.472120 16 1 0 0.107435 -1.105778 1.175736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449595 0.000000 3 H 1.105277 2.156976 0.000000 4 H 2.156975 1.105277 2.366804 0.000000 5 C 4.240943 4.461748 5.057662 5.358716 0.000000 6 H 5.186924 5.527184 5.954128 6.434442 1.098142 7 H 3.361532 3.864635 4.104456 4.772955 1.099830 8 C 4.461776 4.240818 5.358944 5.057382 1.326063 9 H 5.527189 5.186769 6.434663 5.953825 2.131100 10 H 3.864595 3.361344 4.773129 4.104160 2.129731 11 C 1.335222 2.478016 2.114874 3.404077 3.610044 12 H 2.142744 2.792322 3.115224 3.865061 3.062393 13 H 2.130119 3.474310 2.465465 4.287027 4.043999 14 C 2.478017 1.335222 3.404078 2.114874 4.125440 15 H 3.474311 2.130119 4.287028 2.465464 4.821280 16 H 2.792324 2.142745 3.865062 3.115224 3.509036 6 7 8 9 10 6 H 0.000000 7 H 1.850653 0.000000 8 C 2.131100 2.129731 0.000000 9 H 2.515472 3.120002 1.098142 0.000000 10 H 3.120002 2.508273 1.099831 1.850655 0.000000 11 C 4.405125 2.655985 4.125309 5.192870 3.820128 12 H 3.834207 2.323653 3.508550 4.501375 3.308272 13 H 4.639729 2.996172 4.821281 5.882059 4.691605 14 C 5.193027 3.820349 3.610018 4.405037 2.655846 15 H 5.882080 4.691698 4.043846 4.639503 2.995923 16 H 4.501884 3.308843 3.062671 3.834382 2.323764 11 12 13 14 15 11 C 0.000000 12 H 1.098108 0.000000 13 H 1.097712 1.851492 0.000000 14 C 3.006185 2.802476 4.102179 0.000000 15 H 4.102178 3.862739 5.196919 1.097712 0.000000 16 H 2.802479 2.211454 3.862743 1.098108 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): 4.3755808 1.6830980 1.2957050 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 129.9429408127 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = 0.747077416820E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 0.000088502 0.000000055 -0.000032035 2 6 0.000088311 -0.000000101 -0.000032228 3 1 0.000000840 0.000000061 -0.000010516 4 1 0.000000778 -0.000000063 -0.000010580 5 6 -0.000252358 0.000002157 -0.000038133 6 1 -0.000021217 -0.000001256 -0.000064517 7 1 -0.000020815 -0.000001478 0.000057768 8 6 -0.000252087 -0.000002058 -0.000037964 9 1 -0.000021175 0.000001219 -0.000064491 10 1 -0.000020773 0.000001531 0.000057795 11 6 0.000170141 -0.000001408 0.000068348 12 1 0.000021180 -0.000000188 0.000013820 13 1 0.000013653 -0.000000111 0.000005244 14 6 0.000170165 0.000001351 0.000068396 15 1 0.000013626 0.000000107 0.000005216 16 1 0.000021230 0.000000182 0.000013876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252358 RMS 0.000069790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000294 Magnitude of corrector gradient = 0.0004865603 Magnitude of analytic gradient = 0.0004835222 Magnitude of difference = 0.0000106907 Angle between gradients (degrees)= 1.2108 Pt 84 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000872 at pt 164 Maximum DWI gradient std dev = 1.019553440 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 14.71318 # OF POINTS ALONG THE PATH = 84 # 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 1.737201 0.724609 -0.170821 2 6 0 1.736951 -0.724989 -0.170972 3 1 0 2.507207 1.183198 -0.817715 4 1 0 2.506595 -1.183708 -0.818203 5 6 0 -2.519728 0.663324 -0.363663 6 1 0 -3.443484 1.258217 -0.346451 7 1 0 -1.591350 1.254177 -0.381163 8 6 0 -2.519820 -0.662735 -0.363484 9 1 0 -3.443657 -1.257495 -0.346112 10 1 0 -1.591521 -1.253720 -0.380821 11 6 0 0.904503 1.502897 0.524706 12 1 0 0.122485 1.105556 1.185313 13 1 0 0.957403 2.598265 0.476321 14 6 0 0.904219 -1.503134 0.524674 15 1 0 0.956730 -2.598510 0.476049 16 1 0 0.122563 -1.105662 1.185632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449598 0.000000 3 H 1.105298 2.157022 0.000000 4 H 2.157022 1.105298 2.366906 0.000000 5 C 4.261736 4.481502 5.074102 5.374203 0.000000 6 H 5.211053 5.549846 5.969793 6.448952 1.098871 7 H 3.376971 3.877997 4.122351 4.788261 1.100591 8 C 4.481525 4.261576 5.374457 5.073758 1.326059 9 H 5.549842 5.210847 6.449199 5.969406 2.131548 10 H 3.877921 3.376731 4.788424 4.121984 2.130005 11 C 1.335244 2.477985 2.114937 3.404108 3.635856 12 H 2.142785 2.792293 3.115292 3.865073 3.094542 13 H 2.130133 3.474291 2.465530 4.287086 4.066942 14 C 2.477986 1.335244 3.404109 2.114937 4.148023 15 H 3.474291 2.130132 4.287087 2.465529 4.840500 16 H 2.792296 2.142786 3.865075 3.115293 3.537136 6 7 8 9 10 6 H 0.000000 7 H 1.852463 0.000000 8 C 2.131549 2.130005 0.000000 9 H 2.515712 3.121020 1.098870 0.000000 10 H 3.121021 2.507897 1.100592 1.852465 0.000000 11 C 4.441146 2.666785 4.147871 5.223465 3.827408 12 H 3.884036 2.326621 3.536580 4.543857 3.310102 13 H 4.673381 3.006325 4.840503 5.908689 4.697818 14 C 5.223642 3.827684 3.635813 4.441016 2.666616 15 H 5.908699 4.697949 4.066748 4.673079 3.006038 16 H 4.544435 3.310768 3.094855 3.884226 2.326752 11 12 13 14 15 11 C 0.000000 12 H 1.098105 0.000000 13 H 1.097712 1.851469 0.000000 14 C 3.006031 2.802288 4.102029 0.000000 15 H 4.102028 3.862529 5.196776 1.097712 0.000000 16 H 2.802291 2.211219 3.862533 1.098105 1.851469 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): 4.3702323 1.6644372 1.2851245 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 129.7800495068 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000188 0.000000 0.000066 Rot= 1.000000 0.000000 0.000098 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) = 0.746657337833E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.11D-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=7.05D-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 0.000058937 0.000016866 -0.000017843 2 6 0.000058670 -0.000017069 -0.000018041 3 1 -0.000012159 -0.000004264 0.000002379 4 1 -0.000012399 0.000004351 0.000002463 5 6 -0.000204985 0.000390906 -0.000025731 6 1 0.000479097 -0.000228030 -0.000068320 7 1 -0.000507011 -0.000221962 0.000063197 8 6 -0.000204516 -0.000390824 -0.000025467 9 1 0.000478968 0.000227711 -0.000068338 10 1 -0.000507143 0.000222295 0.000063174 11 6 0.000146861 -0.000020392 0.000043958 12 1 0.000028321 0.000003538 -0.000001916 13 1 0.000010984 -0.000001101 0.000004257 14 6 0.000146875 0.000020484 0.000044010 15 1 0.000010936 0.000001114 0.000004248 16 1 0.000028563 -0.000003623 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507143 RMS 0.000184956 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 = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.771880669 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 1.736856 0.724610 -0.170895 2 6 0 1.736606 -0.724989 -0.171044 3 1 0 2.506905 1.183198 -0.817697 4 1 0 2.506296 -1.183708 -0.818181 5 6 0 -2.518979 0.663324 -0.363375 6 1 0 -3.441922 1.258198 -0.349466 7 1 0 -1.591432 1.254195 -0.377667 8 6 0 -2.519071 -0.662735 -0.363196 9 1 0 -3.442096 -1.257477 -0.349127 10 1 0 -1.591604 -1.253737 -0.377326 11 6 0 0.904077 1.502898 0.524493 12 1 0 0.122059 1.105546 1.185060 13 1 0 0.956923 2.598266 0.476057 14 6 0 0.903792 -1.503135 0.524460 15 1 0 0.956251 -2.598511 0.475786 16 1 0 0.122136 -1.105653 1.185375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449598 0.000000 3 H 1.105275 2.157011 0.000000 4 H 2.157011 1.105275 2.366906 0.000000 5 C 4.260626 4.480448 5.073084 5.373245 0.000000 6 H 5.209255 5.548154 5.967697 6.447007 1.098131 7 H 3.376494 3.877589 4.122503 4.788402 1.099853 8 C 4.480470 4.260468 5.373497 5.072744 1.326059 9 H 5.548150 5.209051 6.447252 5.967312 2.131156 10 H 3.877513 3.376256 4.788564 4.122140 2.129635 11 C 1.335222 2.477974 2.114885 3.404076 3.634626 12 H 2.142730 2.792246 3.115213 3.865002 3.093266 13 H 2.130124 3.474286 2.465494 4.287066 4.065777 14 C 2.477975 1.335222 3.404077 2.114885 4.146946 15 H 3.474287 2.130124 4.287067 2.465493 4.839523 16 H 2.792248 2.142730 3.865004 3.115213 3.536014 6 7 8 9 10 6 H 0.000000 7 H 1.850709 0.000000 8 C 2.131156 2.129635 0.000000 9 H 2.515675 3.119979 1.098131 0.000000 10 H 3.119979 2.507932 1.099854 1.850711 0.000000 11 C 4.439751 2.665204 4.146794 5.222270 3.826321 12 H 3.883302 2.323847 3.535461 4.543216 3.308158 13 H 4.671949 3.004910 4.839526 5.907542 4.696933 14 C 5.222445 3.826597 3.634584 4.439622 2.665036 15 H 5.907552 4.697064 4.065585 4.671650 3.004627 16 H 4.543791 3.308821 3.093578 3.883490 2.323976 11 12 13 14 15 11 C 0.000000 12 H 1.098084 0.000000 13 H 1.097711 1.851457 0.000000 14 C 3.006033 2.802270 4.102031 0.000000 15 H 4.102030 3.862510 5.196777 1.097711 0.000000 16 H 2.802273 2.211199 3.862514 1.098083 1.851456 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): 4.3705572 1.6654067 1.2856740 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 129.7930585827 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = 0.746638624829E-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 0.000070382 0.000000071 -0.000028551 2 6 0.000070154 -0.000000115 -0.000028778 3 1 0.000000127 0.000000038 -0.000009123 4 1 0.000000059 -0.000000041 -0.000009192 5 6 -0.000208177 0.000003294 -0.000031829 6 1 -0.000013123 -0.000001963 -0.000055463 7 1 -0.000021474 -0.000002079 0.000049790 8 6 -0.000207880 -0.000003209 -0.000031648 9 1 -0.000013076 0.000001921 -0.000055434 10 1 -0.000021427 0.000002135 0.000049819 11 6 0.000142736 -0.000001106 0.000058792 12 1 0.000017936 -0.000000132 0.000011777 13 1 0.000011525 -0.000000087 0.000004594 14 6 0.000142754 0.000001062 0.000058844 15 1 0.000011495 0.000000083 0.000004567 16 1 0.000017989 0.000000128 0.000011835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208177 RMS 0.000058017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000425 Magnitude of corrector gradient = 0.0004058244 Magnitude of analytic gradient = 0.0004019561 Magnitude of difference = 0.0000146397 Angle between gradients (degrees)= 2.0031 Pt 85 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 190 Maximum DWI gradient std dev = 1.109327183 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24920 NET REACTION COORDINATE UP TO THIS POINT = 14.96239 # OF POINTS ALONG THE PATH = 85 # 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 1.742179 0.724609 -0.172776 2 6 0 1.741909 -0.724991 -0.172946 3 1 0 2.507487 1.183242 -0.825186 4 1 0 2.506805 -1.183757 -0.825747 5 6 0 -2.534332 0.663326 -0.365895 6 1 0 -3.457877 1.258300 -0.390000 7 1 0 -1.605963 1.254028 -0.342265 8 6 0 -2.534398 -0.662731 -0.365700 9 1 0 -3.458002 -1.257619 -0.389631 10 1 0 -1.606087 -1.253518 -0.341894 11 6 0 0.914488 1.502828 0.528779 12 1 0 0.137238 1.105448 1.194928 13 1 0 0.967066 2.598201 0.480165 14 6 0 0.914204 -1.503067 0.528751 15 1 0 0.966361 -2.598448 0.479864 16 1 0 0.137369 -1.105557 1.195306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449600 0.000000 3 H 1.105296 2.157054 0.000000 4 H 2.157054 1.105297 2.366999 0.000000 5 C 4.281307 4.500098 5.089322 5.388529 0.000000 6 H 5.231882 5.569410 5.981687 6.459950 1.098868 7 H 3.393975 3.892741 4.142306 4.805353 1.100615 8 C 4.500116 4.281101 5.388817 5.088894 1.326057 9 H 5.569393 5.231608 6.460230 5.981186 2.131610 10 H 3.892618 3.393664 4.805503 4.141843 2.129908 11 C 1.335244 2.477947 2.114947 3.404108 3.660541 12 H 2.142775 2.792231 3.115283 3.865027 3.125528 13 H 2.130135 3.474268 2.465551 4.287121 4.088929 14 C 2.477948 1.335244 3.404109 2.114948 4.169658 15 H 3.474269 2.130135 4.287121 2.465551 4.858944 16 H 2.792234 2.142777 3.865029 3.115285 3.564307 6 7 8 9 10 6 H 0.000000 7 H 1.852533 0.000000 8 C 2.131611 2.129907 0.000000 9 H 2.515919 3.121003 1.098867 0.000000 10 H 3.121005 2.507546 1.100617 1.852535 0.000000 11 C 4.474541 2.678300 4.169478 5.251877 3.835207 12 H 3.931947 2.328903 3.563657 4.584830 3.311454 13 H 4.704534 3.017229 4.858952 5.933390 4.704533 14 C 5.252080 3.835555 3.660473 4.474355 2.678089 15 H 5.933385 4.704713 4.088679 4.704130 3.016888 16 H 4.585500 3.312246 3.125888 3.932155 2.329059 11 12 13 14 15 11 C 0.000000 12 H 1.098081 0.000000 13 H 1.097711 1.851435 0.000000 14 C 3.005895 2.802110 4.101897 0.000000 15 H 4.101896 3.862332 5.196649 1.097711 0.000000 16 H 2.802114 2.211005 3.862337 1.098081 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): 4.3645977 1.6470430 1.2752501 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 129.6291708995 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.chk" B after Tr= -0.000184 0.000000 0.000066 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.746298194882E-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=1.52D-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=4.31D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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=7.05D-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 0.000042590 0.000017540 -0.000010982 2 6 0.000042274 -0.000017805 -0.000011197 3 1 -0.000012397 -0.000004343 0.000004833 4 1 -0.000012711 0.000004464 0.000004972 5 6 -0.000159551 0.000395554 -0.000018171 6 1 0.000491857 -0.000231106 -0.000035679 7 1 -0.000511914 -0.000224395 0.000032168 8 6 -0.000158977 -0.000395490 -0.000017871 9 1 0.000491675 0.000230750 -0.000035708 10 1 -0.000512100 0.000224762 0.000032133 11 6 0.000116698 -0.000020668 0.000029342 12 1 0.000024219 0.000003471 -0.000004701 13 1 0.000008584 -0.000001072 0.000003173 14 6 0.000116695 0.000020829 0.000029396 15 1 0.000008525 0.000001090 0.000003172 16 1 0.000024534 -0.000003582 -0.000004877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512100 RMS 0.000183740 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 = 0.000000806 at pt 250 Maximum DWI gradient std dev = 0.871019211 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 1.741758 0.724609 -0.172878 2 6 0 1.741490 -0.724992 -0.173046 3 1 0 2.507106 1.183243 -0.825202 4 1 0 2.506431 -1.183756 -0.825754 5 6 0 -2.533433 0.663326 -0.365546 6 1 0 -3.455993 1.258280 -0.393515 7 1 0 -1.606065 1.254051 -0.338157 8 6 0 -2.533500 -0.662731 -0.365352 9 1 0 -3.456121 -1.257599 -0.393148 10 1 0 -1.606191 -1.253541 -0.337787 11 6 0 0.913981 1.502829 0.528532 12 1 0 0.136745 1.105437 1.194655 13 1 0 0.966494 2.598201 0.479854 14 6 0 0.913697 -1.503069 0.528504 15 1 0 0.965793 -2.598449 0.479557 16 1 0 0.136871 -1.105547 1.195026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449601 0.000000 3 H 1.105273 2.157043 0.000000 4 H 2.157042 1.105273 2.366999 0.000000 5 C 4.279969 4.498827 5.088087 5.387368 0.000000 6 H 5.229733 5.567388 5.979175 6.457622 1.098122 7 H 3.393457 3.892300 4.142512 4.805547 1.099871 8 C 4.498843 4.279766 5.387651 5.087666 1.326057 9 H 5.567371 5.229462 6.457898 5.978681 2.131213 10 H 3.892176 3.393150 4.805694 4.142057 2.129537 11 C 1.335221 2.477936 2.114894 3.404075 3.659072 12 H 2.142718 2.792182 3.115202 3.864954 3.124026 13 H 2.130127 3.474264 2.465515 4.287100 4.087534 14 C 2.477937 1.335221 3.404077 2.114893 4.168369 15 H 3.474264 2.130127 4.287101 2.465514 4.857773 16 H 2.792185 2.142719 3.864957 3.115202 3.562979 6 7 8 9 10 6 H 0.000000 7 H 1.850761 0.000000 8 C 2.131213 2.129537 0.000000 9 H 2.515879 3.119955 1.098121 0.000000 10 H 3.119955 2.507592 1.099872 1.850763 0.000000 11 C 4.472880 2.676504 4.168190 5.250453 3.833973 12 H 3.931083 2.325723 3.562338 4.584075 3.309227 13 H 4.702825 3.015617 4.857778 5.932020 4.703527 14 C 5.250654 3.834321 3.659005 4.472696 2.676296 15 H 5.932016 4.703708 4.087288 4.702426 3.015282 16 H 4.584738 3.310012 3.124380 3.931286 2.325873 11 12 13 14 15 11 C 0.000000 12 H 1.098060 0.000000 13 H 1.097710 1.851423 0.000000 14 C 3.005898 2.802092 4.101898 0.000000 15 H 4.101898 3.862313 5.196650 1.097710 0.000000 16 H 2.802095 2.210984 3.862317 1.098060 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): 4.3649102 1.6481817 1.2759055 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 129.6437211465 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\ircts3.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) = 0.746278569563E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-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 0.000054538 0.000000094 -0.000022621 2 6 0.000054279 -0.000000135 -0.000022871 3 1 -0.000000007 0.000000013 -0.000007093 4 1 -0.000000087 -0.000000016 -0.000007173 5 6 -0.000163198 0.000005129 -0.000024445 6 1 -0.000004874 -0.000003089 -0.000044537 7 1 -0.000022151 -0.000003062 0.000040137 8 6 -0.000162865 -0.000005062 -0.000024250 9 1 -0.000004822 0.000003042 -0.000044507 10 1 -0.000022098 0.000003120 0.000040168 11 6 0.000112392 -0.000000802 0.000045840 12 1 0.000014083 -0.000000075 0.000009053 13 1 0.000009153 -0.000000063 0.000003656 14 6 0.000112399 0.000000773 0.000045901 15 1 0.000009114 0.000000060 0.000003621 16 1 0.000014145 0.000000072 0.000009120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163198 RMS 0.000045629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000624 Magnitude of corrector gradient = 0.0003208441 Magnitude of analytic gradient = 0.0003161291 Magnitude of difference = 0.0000206816 Angle between gradients (degrees)= 3.6233 Pt 86 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 232 Maximum DWI gradient std dev = 1.194635829 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24905 NET REACTION COORDINATE UP TO THIS POINT = 15.21144 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001277 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 -0.03703 -15.21144 2 -0.03699 -14.96239 3 -0.03695 -14.71318 4 -0.03690 -14.46390 5 -0.03684 -14.21459 6 -0.03678 -13.96524 7 -0.03671 -13.71589 8 -0.03663 -13.46652 9 -0.03656 -13.21714 10 -0.03647 -12.96776 11 -0.03639 -12.71838 12 -0.03630 -12.46899 13 -0.03620 -12.21959 14 -0.03610 -11.97019 15 -0.03600 -11.72079 16 -0.03589 -11.47139 17 -0.03577 -11.22199 18 -0.03565 -10.97260 19 -0.03552 -10.72322 20 -0.03539 -10.47386 21 -0.03525 -10.22450 22 -0.03510 -9.97513 23 -0.03494 -9.72574 24 -0.03478 -9.47633 25 -0.03461 -9.22692 26 -0.03444 -8.97751 27 -0.03427 -8.72811 28 -0.03409 -8.47871 29 -0.03391 -8.22931 30 -0.03372 -7.97992 31 -0.03353 -7.73052 32 -0.03333 -7.48112 33 -0.03312 -7.23171 34 -0.03291 -6.98230 35 -0.03269 -6.73289 36 -0.03245 -6.48348 37 -0.03221 -6.23407 38 -0.03195 -5.98466 39 -0.03168 -5.73526 40 -0.03139 -5.48586 41 -0.03108 -5.23646 42 -0.03074 -4.98709 43 -0.03038 -4.73772 44 -0.02999 -4.48838 45 -0.02954 -4.23905 46 -0.02904 -3.98974 47 -0.02845 -3.74042 48 -0.02777 -3.49110 49 -0.02696 -3.24175 50 -0.02600 -2.99237 51 -0.02485 -2.74298 52 -0.02348 -2.49356 53 -0.02186 -2.24415 54 -0.01997 -1.99474 55 -0.01777 -1.74534 56 -0.01527 -1.49597 57 -0.01247 -1.24663 58 -0.00943 -0.99731 59 -0.00628 -0.74801 60 -0.00329 -0.49870 61 -0.00096 -0.24939 62 0.00000 0.00000 63 -0.00115 0.24946 64 -0.00470 0.49884 65 -0.01035 0.74822 66 -0.01755 0.99760 67 -0.02584 1.24698 68 -0.03489 1.49636 69 -0.04449 1.74575 70 -0.05444 1.99515 71 -0.06458 2.24456 72 -0.07471 2.49397 73 -0.08458 2.74339 74 -0.09389 2.99281 75 -0.10229 3.24222 76 -0.10938 3.49160 77 -0.11474 3.74084 78 -0.11804 3.98889 79 -0.11952 4.22753 80 -0.12039 4.47431 81 -0.12106 4.72365 82 -0.12159 4.97308 83 -0.12199 5.22252 84 -0.12228 5.47196 85 -0.12248 5.72140 86 -0.12259 5.97086 87 -0.12265 6.22035 -------------------------------------------------------------------------- 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 1.741758 0.724609 -0.172878 2 6 0 1.741490 -0.724992 -0.173046 3 1 0 2.507106 1.183243 -0.825202 4 1 0 2.506431 -1.183756 -0.825754 5 6 0 -2.533433 0.663326 -0.365546 6 1 0 -3.455993 1.258280 -0.393515 7 1 0 -1.606065 1.254051 -0.338157 8 6 0 -2.533500 -0.662731 -0.365352 9 1 0 -3.456121 -1.257599 -0.393148 10 1 0 -1.606191 -1.253541 -0.337787 11 6 0 0.913981 1.502829 0.528532 12 1 0 0.136745 1.105437 1.194655 13 1 0 0.966494 2.598201 0.479854 14 6 0 0.913697 -1.503069 0.528504 15 1 0 0.965793 -2.598449 0.479557 16 1 0 0.136871 -1.105547 1.195026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449601 0.000000 3 H 1.105273 2.157043 0.000000 4 H 2.157042 1.105273 2.366999 0.000000 5 C 4.279969 4.498827 5.088087 5.387368 0.000000 6 H 5.229733 5.567388 5.979175 6.457622 1.098122 7 H 3.393457 3.892300 4.142512 4.805547 1.099871 8 C 4.498843 4.279766 5.387651 5.087666 1.326057 9 H 5.567371 5.229462 6.457898 5.978681 2.131213 10 H 3.892176 3.393150 4.805694 4.142057 2.129537 11 C 1.335221 2.477936 2.114894 3.404075 3.659072 12 H 2.142718 2.792182 3.115202 3.864954 3.124026 13 H 2.130127 3.474264 2.465515 4.287100 4.087534 14 C 2.477937 1.335221 3.404077 2.114893 4.168369 15 H 3.474264 2.130127 4.287101 2.465514 4.857773 16 H 2.792185 2.142719 3.864957 3.115202 3.562979 6 7 8 9 10 6 H 0.000000 7 H 1.850761 0.000000 8 C 2.131213 2.129537 0.000000 9 H 2.515879 3.119955 1.098121 0.000000 10 H 3.119955 2.507592 1.099872 1.850763 0.000000 11 C 4.472880 2.676504 4.168190 5.250453 3.833973 12 H 3.931083 2.325723 3.562338 4.584075 3.309227 13 H 4.702825 3.015617 4.857778 5.932020 4.703527 14 C 5.250654 3.834321 3.659005 4.472696 2.676296 15 H 5.932016 4.703708 4.087288 4.702426 3.015282 16 H 4.584738 3.310012 3.124380 3.931286 2.325873 11 12 13 14 15 11 C 0.000000 12 H 1.098060 0.000000 13 H 1.097710 1.851423 0.000000 14 C 3.005898 2.802092 4.101898 0.000000 15 H 4.101898 3.862313 5.196650 1.097710 0.000000 16 H 2.802095 2.210984 3.862317 1.098060 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): 4.3649102 1.6481817 1.2759055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32930 -1.21617 -1.12678 -0.88986 -0.80275 Alpha occ. eigenvalues -- -0.70178 -0.62132 -0.58094 -0.55062 -0.52241 Alpha occ. eigenvalues -- -0.51508 -0.45110 -0.44236 -0.43835 -0.43119 Alpha occ. eigenvalues -- -0.38598 -0.34458 Alpha virt. eigenvalues -- 0.01557 0.05448 0.08365 0.14373 0.14418 Alpha virt. eigenvalues -- 0.14966 0.15622 0.16362 0.16811 0.18596 Alpha virt. eigenvalues -- 0.18773 0.18920 0.20633 0.20691 0.20958 Alpha virt. eigenvalues -- 0.21474 0.21862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135209 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135208 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.879817 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879816 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221214 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892124 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.887284 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.221214 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892124 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887283 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211702 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885686 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.886964 0.000000 0.000000 0.000000 14 C 0.000000 4.211703 0.000000 0.000000 15 H 0.000000 0.000000 0.886964 0.000000 16 H 0.000000 0.000000 0.000000 0.885687 Mulliken charges: 1 1 C -0.135209 2 C -0.135208 3 H 0.120183 4 H 0.120184 5 C -0.221214 6 H 0.107876 7 H 0.112716 8 C -0.221214 9 H 0.107876 10 H 0.112717 11 C -0.211702 12 H 0.114314 13 H 0.113036 14 C -0.211703 15 H 0.113036 16 H 0.114313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015026 2 C -0.015024 5 C -0.000622 8 C -0.000622 11 C 0.015648 14 C 0.015646 APT charges: 1 1 C -0.135209 2 C -0.135208 3 H 0.120183 4 H 0.120184 5 C -0.221214 6 H 0.107876 7 H 0.112716 8 C -0.221214 9 H 0.107876 10 H 0.112717 11 C -0.211702 12 H 0.114314 13 H 0.113036 14 C -0.211703 15 H 0.113036 16 H 0.114313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015026 2 C -0.015024 5 C -0.000622 8 C -0.000622 11 C 0.015648 14 C 0.015646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0271 Y= 0.0000 Z= 0.0255 Tot= 0.0373 N-N= 1.296437211465D+02 E-N=-2.153037361139D+02 KE=-2.113331786928D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.411 0.002 56.845 -13.902 -0.001 19.552 This type of calculation cannot be archived. NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 16:00:05 2016.