Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1084. 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 10-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (C is-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=60,calcall) am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=60,44=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=60,44=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=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=60,44=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; ------------------------------------ P2_IRC_Diels_Alder_Semi_AM1 SA4213TS ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4549 -0.69341 0.25258 H -1.99895 -1.24481 -0.52873 H -1.29867 -1.24235 1.19249 C -1.45693 0.68955 0.25155 H -2.00266 1.23807 -0.5306 H -1.30272 1.24031 1.19075 C 1.25604 -0.69709 0.28655 H 1.84499 -1.22036 1.05686 C 1.25391 0.70038 0.28691 H 1.84079 1.22508 1.05782 C 0.38175 1.41484 -0.5122 H 0.08843 1.04783 -1.50765 H 0.26869 2.4986 -0.36987 C 0.38577 -1.41381 -0.51254 H 0.2757 -2.49789 -0.37048 H 0.09061 -1.04725 -1.50771 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 = 60 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 -1.454903 -0.693413 0.252578 2 1 0 -1.998945 -1.244806 -0.528726 3 1 0 -1.298666 -1.242349 1.192492 4 6 0 -1.456930 0.689547 0.251551 5 1 0 -2.002664 1.238073 -0.530597 6 1 0 -1.302720 1.240313 1.190750 7 6 0 1.256035 -0.697088 0.286550 8 1 0 1.844986 -1.220361 1.056865 9 6 0 1.253905 0.700383 0.286907 10 1 0 1.840794 1.225083 1.057822 11 6 0 0.381751 1.414838 -0.512199 12 1 0 0.088430 1.047833 -1.507653 13 1 0 0.268693 2.498596 -0.369872 14 6 0 0.385773 -1.413806 -0.512535 15 1 0 0.275696 -2.497892 -0.370483 16 1 0 0.090611 -1.047250 -1.507710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100205 0.000000 3 H 1.099627 1.858222 0.000000 4 C 1.382962 2.155072 2.154679 0.000000 5 H 2.155004 2.482882 3.101152 1.100210 0.000000 6 H 2.154675 3.101152 2.482666 1.099645 1.858215 7 C 2.711153 3.399936 2.764876 3.046992 3.877073 8 H 3.437124 4.158185 3.146653 3.898580 4.834081 9 C 3.046553 3.876861 3.333153 2.711087 3.400392 10 H 3.897520 4.833330 3.995318 3.436838 4.158775 11 C 2.898776 3.569551 3.576369 2.118988 2.391029 12 H 2.917572 3.251404 3.802598 2.368819 2.315924 13 H 3.680645 4.379552 4.346523 2.576160 2.602655 14 C 2.119541 2.390754 2.402884 2.898875 3.568952 15 H 2.576688 2.601780 2.549097 3.680854 4.378812 16 H 2.369056 2.315963 3.042901 2.916564 3.249500 6 7 8 9 10 6 H 0.000000 7 C 3.334416 0.000000 8 H 3.997611 1.101845 0.000000 9 C 2.764921 1.397473 2.152085 0.000000 10 H 3.146360 2.152102 2.445448 1.101843 0.000000 11 C 2.401653 2.421281 3.398131 1.381908 2.151692 12 H 3.041994 2.761741 3.847979 2.167833 3.111890 13 H 2.547186 3.408538 4.283797 2.153038 2.476216 14 C 3.577225 1.381875 2.151683 2.421272 3.398065 15 H 4.347761 2.153056 2.476303 3.408521 4.283705 16 H 3.802105 2.167993 3.112048 2.761906 3.848193 11 12 13 14 15 11 C 0.000000 12 H 1.100754 0.000000 13 H 1.098895 1.852499 0.000000 14 C 2.828647 2.671767 3.916752 0.000000 15 H 3.916732 3.728323 4.996493 1.098880 0.000000 16 H 2.671644 2.095084 3.728192 1.100844 1.852540 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): 4.3759857 3.8585886 2.4542160 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 142.1989238441 Hartrees. Integral buffers will 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) = 0.111654720662 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=4.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.78D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36473 -1.17077 -1.10551 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58399 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212157 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895366 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212143 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895388 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892011 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165078 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878541 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165165 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878537 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169083 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.897627 0.000000 0.000000 0.000000 14 C 0.000000 4.169151 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890058 Mulliken charges: 1 1 C -0.212157 2 H 0.104634 3 H 0.107996 4 C -0.212143 5 H 0.104612 6 H 0.107989 7 C -0.165078 8 H 0.121459 9 C -0.165165 10 H 0.121463 11 C -0.169083 12 H 0.109926 13 H 0.102373 14 C -0.169151 15 H 0.102384 16 H 0.109942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000473 4 C 0.000458 7 C -0.043619 9 C -0.043702 11 C 0.043216 14 C 0.043174 APT charges: 1 1 C -0.212157 2 H 0.104634 3 H 0.107996 4 C -0.212143 5 H 0.104612 6 H 0.107989 7 C -0.165078 8 H 0.121459 9 C -0.165165 10 H 0.121463 11 C -0.169083 12 H 0.109926 13 H 0.102373 14 C -0.169151 15 H 0.102384 16 H 0.109942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000473 4 C 0.000458 7 C -0.043619 9 C -0.043702 11 C 0.043216 14 C 0.043174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0008 Z= -0.1267 Tot= 0.5605 N-N= 1.421989238441D+02 E-N=-2.403658526380D+02 KE=-2.140078246825D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.346 -0.010 63.274 7.297 0.011 28.368 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024669 0.000028953 -0.000033757 2 1 -0.000006199 0.000000635 -0.000000236 3 1 0.000016859 -0.000010742 -0.000010402 4 6 -0.000001743 -0.000031121 0.000018709 5 1 0.000008646 0.000004214 -0.000008514 6 1 -0.000009806 0.000003203 0.000003267 7 6 0.000004109 0.000009395 -0.000024762 8 1 -0.000010017 0.000003990 0.000008271 9 6 -0.000003348 -0.000002708 -0.000031655 10 1 0.000005098 -0.000007223 -0.000002741 11 6 -0.000002794 -0.000019224 0.000030104 12 1 -0.000001655 -0.000010697 -0.000002545 13 1 0.000002077 -0.000001068 -0.000003492 14 6 -0.000061239 0.000039878 0.000001221 15 1 0.000012350 -0.000002550 -0.000003982 16 1 0.000022992 -0.000004934 0.000060513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061239 RMS 0.000019312 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 -1.466059 -0.700319 0.242558 2 1 0 -2.036816 -1.241517 -0.527754 3 1 0 -1.336865 -1.239198 1.193173 4 6 0 -1.468091 0.696434 0.241533 5 1 0 -2.040493 1.234704 -0.529620 6 1 0 -1.340949 1.237054 1.191460 7 6 0 1.231199 -0.692169 0.284877 8 1 0 1.824595 -1.223060 1.046352 9 6 0 1.229082 0.695402 0.285232 10 1 0 1.820411 1.227742 1.047299 11 6 0 0.338757 1.410172 -0.511748 12 1 0 0.075966 1.051972 -1.519882 13 1 0 0.238148 2.495825 -0.371067 14 6 0 0.342785 -1.409261 -0.512080 15 1 0 0.245136 -2.495201 -0.371670 16 1 0 0.078136 -1.051407 -1.519945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100927 0.000000 3 H 1.100341 1.857828 0.000000 4 C 1.396755 2.161228 2.160905 0.000000 5 H 2.161146 2.476225 3.095691 1.100934 0.000000 6 H 2.160898 3.095681 2.476255 1.100361 1.857817 7 C 2.697603 3.412049 2.778344 3.035830 3.883326 8 H 3.427498 4.169970 3.164908 3.895378 4.843883 9 C 3.035398 3.883129 3.339329 2.697527 3.412470 10 H 3.894344 4.843164 4.009421 3.427213 4.170528 11 C 2.877588 3.560205 3.568421 2.083640 2.385778 12 H 2.924818 3.272348 3.821808 2.369199 2.343802 13 H 3.673717 4.378097 4.344871 2.554278 2.609170 14 C 2.084225 2.385558 2.399590 2.877700 3.559617 15 H 2.554812 2.608331 2.555192 3.673922 4.377356 16 H 2.369434 2.343845 3.065698 2.923794 3.270418 6 7 8 9 10 6 H 0.000000 7 C 3.340620 0.000000 8 H 4.011718 1.101729 0.000000 9 C 2.778433 1.387573 2.148124 0.000000 10 H 3.164658 2.148143 2.450806 1.101727 0.000000 11 C 2.398395 2.418865 3.401368 1.392391 2.158520 12 H 3.064845 2.762924 3.849550 2.171464 3.108762 13 H 2.553339 3.402899 4.284390 2.157360 2.474541 14 C 3.569312 1.392351 2.158504 2.418850 3.401298 15 H 4.346121 2.157382 2.474635 3.402884 4.284305 16 H 3.821331 2.171633 3.108933 2.763093 3.849777 11 12 13 14 15 11 C 0.000000 12 H 1.101681 0.000000 13 H 1.099343 1.852239 0.000000 14 C 2.819436 2.672925 3.909032 0.000000 15 H 3.909006 3.732218 4.991031 1.099325 0.000000 16 H 2.672781 2.103380 3.732074 1.101767 1.852287 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): 4.3900780 3.8937138 2.4705875 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 142.2990381415 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.050394 -0.000063 -0.007370 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) = 0.110497166253 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=6.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.27D-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 0.012876811 -0.006914508 -0.005268293 2 1 -0.000743044 0.000392387 0.000528441 3 1 -0.000854615 0.000372004 0.000111544 4 6 0.012842737 0.006952621 -0.005214675 5 1 -0.000724814 -0.000387731 0.000520229 6 1 -0.000882818 -0.000383396 0.000126392 7 6 0.001714894 0.004141633 0.002135344 8 1 0.000456994 -0.000167262 -0.000543761 9 6 0.001717272 -0.004130144 0.002127291 10 1 0.000472550 0.000166024 -0.000555466 11 6 -0.014330867 -0.003691600 0.003152033 12 1 0.001105416 0.000424125 -0.000295260 13 1 -0.000202662 -0.000195844 0.000141225 14 6 -0.014384349 0.003666075 0.003127425 15 1 -0.000193465 0.000191425 0.000141262 16 1 0.001129961 -0.000435810 -0.000233730 ------------------------------------------------------------------- Cartesian Forces: Max 0.014384349 RMS 0.004560130 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 = 0.000011062 at pt 45 Maximum DWI gradient std dev = 0.023804896 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.24949 # 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 -1.451013 -0.707923 0.236363 2 1 0 -2.048722 -1.237476 -0.522251 3 1 0 -1.348475 -1.235416 1.197127 4 6 0 -1.453095 0.704077 0.235405 5 1 0 -2.052193 1.230698 -0.524165 6 1 0 -1.352880 1.233133 1.195584 7 6 0 1.233102 -0.687358 0.287299 8 1 0 1.831539 -1.225818 1.039077 9 6 0 1.231005 0.690600 0.287634 10 1 0 1.827543 1.230518 1.039871 11 6 0 0.322230 1.405945 -0.507748 12 1 0 0.090402 1.056797 -1.527217 13 1 0 0.235554 2.493593 -0.369108 14 6 0 0.326217 -1.405076 -0.508048 15 1 0 0.242610 -2.492991 -0.369701 16 1 0 0.092677 -1.056180 -1.527201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101443 0.000000 3 H 1.100831 1.856504 0.000000 4 C 1.412001 2.167589 2.167368 0.000000 5 H 2.167504 2.468177 3.088654 1.101452 0.000000 6 H 2.167356 3.088536 2.468553 1.100857 1.856497 7 C 2.684677 3.424671 2.791540 3.025630 3.889805 8 H 3.418729 4.182619 3.183953 3.893481 4.854026 9 C 3.025180 3.889730 3.345210 2.684641 3.424926 10 H 3.892571 4.853520 4.024010 3.418609 4.183129 11 C 2.857713 3.550957 3.560146 2.048578 2.380938 12 H 2.932646 3.293858 3.840138 2.369310 2.372144 13 H 3.668897 4.377470 4.343702 2.533641 2.617773 14 C 2.049077 2.380889 2.396039 2.857832 3.550268 15 H 2.534194 2.617211 2.562810 3.669170 4.376739 16 H 2.369477 2.372422 3.087233 2.931671 3.291863 6 7 8 9 10 6 H 0.000000 7 C 3.346726 0.000000 8 H 4.026346 1.101469 0.000000 9 C 2.791985 1.377960 2.144287 0.000000 10 H 3.184234 2.144289 2.456340 1.101467 0.000000 11 C 2.395245 2.417376 3.405415 1.403646 2.166072 12 H 3.086714 2.764112 3.850683 2.174571 3.104478 13 H 2.561278 3.397709 4.285344 2.161716 2.472855 14 C 3.561163 1.403616 2.166038 2.417356 3.405348 15 H 4.345078 2.161720 2.472868 3.397685 4.285257 16 H 3.839811 2.174629 3.104545 2.764173 3.850793 11 12 13 14 15 11 C 0.000000 12 H 1.102255 0.000000 13 H 1.099870 1.851126 0.000000 14 C 2.811024 2.674909 3.902198 0.000000 15 H 3.902191 3.736845 4.986589 1.099859 0.000000 16 H 2.674703 2.112978 3.736640 1.102244 1.851139 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): 4.4020261 3.9271512 2.4854257 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 142.3864795900 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000187 -0.000001 -0.000134 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106937499455 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=3.74D-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=9.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.30D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.49D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.95D-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 0.025980499 -0.012786699 -0.010758868 2 1 -0.001514774 0.000711110 0.000926848 3 1 -0.001620175 0.000679628 0.000356691 4 6 0.025942085 0.012859029 -0.010713507 5 1 -0.001505568 -0.000708626 0.000923460 6 1 -0.001632701 -0.000692284 0.000360227 7 6 0.002896349 0.007077861 0.003974016 8 1 0.001021279 -0.000398013 -0.001142693 9 6 0.002924388 -0.007066648 0.003956711 10 1 0.001027838 0.000402067 -0.001150484 11 6 -0.028402613 -0.007584938 0.007056287 12 1 0.002067056 0.000779602 -0.000742183 13 1 -0.000416687 -0.000380685 0.000309086 14 6 -0.028421670 0.007502134 0.007076877 15 1 -0.000417875 0.000380065 0.000310395 16 1 0.002072569 -0.000773601 -0.000742861 ------------------------------------------------------------------- Cartesian Forces: Max 0.028421670 RMS 0.009030619 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 = 0.000011171 at pt 13 Maximum DWI gradient std dev = 0.012707380 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.49891 # 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 -1.435722 -0.715222 0.229999 2 1 0 -2.059630 -1.232968 -0.516640 3 1 0 -1.359272 -1.231062 1.200330 4 6 0 -1.437825 0.711418 0.229062 5 1 0 -2.063035 1.226192 -0.518566 6 1 0 -1.363748 1.228712 1.198825 7 6 0 1.234722 -0.683309 0.289598 8 1 0 1.839031 -1.228832 1.031052 9 6 0 1.232641 0.686557 0.289923 10 1 0 1.835073 1.233565 1.031805 11 6 0 0.305615 1.401530 -0.503434 12 1 0 0.104169 1.061757 -1.533331 13 1 0 0.232539 2.491121 -0.366856 14 6 0 0.309593 -1.400710 -0.503724 15 1 0 0.239582 -2.490526 -0.367439 16 1 0 0.106478 -1.061097 -1.533331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102176 0.000000 3 H 1.101580 1.854318 0.000000 4 C 1.426642 2.173327 2.173192 0.000000 5 H 2.173237 2.459164 3.080257 1.102191 0.000000 6 H 2.173174 3.080089 2.459779 1.101600 1.854304 7 C 2.671300 3.435827 2.803261 3.015202 3.895449 8 H 3.410204 4.194631 3.202780 3.891728 4.863597 9 C 3.014753 3.895403 3.350241 2.671275 3.436035 10 H 3.890857 4.863145 4.038146 3.410117 4.195110 11 C 2.837397 3.540500 3.550381 2.013055 2.375179 12 H 2.939090 3.313827 3.856369 2.367808 2.398658 13 H 3.663327 4.375536 4.341035 2.512485 2.625399 14 C 2.013546 2.375189 2.391169 2.837522 3.539802 15 H 2.513022 2.624898 2.569140 3.663598 4.374800 16 H 2.367983 2.399005 3.106479 2.938148 3.311831 6 7 8 9 10 6 H 0.000000 7 C 3.351801 0.000000 8 H 4.040478 1.101153 0.000000 9 C 2.803796 1.369867 2.141424 0.000000 10 H 3.203182 2.141424 2.462400 1.101150 0.000000 11 C 2.390466 2.416339 3.409519 1.414206 2.173572 12 H 3.106016 2.765226 3.851312 2.176805 3.099270 13 H 2.567716 3.392979 4.286375 2.165182 2.470995 14 C 3.551423 1.414174 2.173536 2.416314 3.409449 15 H 4.342416 2.165187 2.471009 3.392955 4.286295 16 H 3.856095 2.176862 3.099344 2.765283 3.851420 11 12 13 14 15 11 C 0.000000 12 H 1.103048 0.000000 13 H 1.100546 1.849385 0.000000 14 C 2.802243 2.676945 3.894999 0.000000 15 H 3.894991 3.741170 4.981652 1.100533 0.000000 16 H 2.676729 2.122855 3.740964 1.103033 1.849401 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): 4.4150576 3.9624694 2.5005946 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 142.4905977844 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000139 0.000000 -0.000133 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101284776366 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.32D-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=9.73D-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=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-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 0.036716456 -0.016756995 -0.015420909 2 1 -0.001945255 0.001016968 0.001213961 3 1 -0.002020928 0.000979684 0.000408090 4 6 0.036673311 0.016859443 -0.015380146 5 1 -0.001933520 -0.001016020 0.001212482 6 1 -0.002031242 -0.000992092 0.000414230 7 6 0.003311507 0.008229399 0.005155841 8 1 0.001513441 -0.000609456 -0.001702932 9 6 0.003342123 -0.008216993 0.005137093 10 1 0.001518996 0.000615987 -0.001709632 11 6 -0.039564394 -0.010994388 0.010746537 12 1 0.002662867 0.001036917 -0.000903721 13 1 -0.000662913 -0.000550817 0.000482581 14 6 -0.039582623 0.010878242 0.010768557 15 1 -0.000666276 0.000549152 0.000484611 16 1 0.002668450 -0.001029031 -0.000906643 ------------------------------------------------------------------- Cartesian Forces: Max 0.039582623 RMS 0.012582806 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 = 0.000013818 at pt 28 Maximum DWI gradient std dev = 0.007640602 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.74834 # 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 -1.420120 -0.722034 0.223406 2 1 0 -2.069176 -1.228044 -0.511149 3 1 0 -1.368709 -1.226281 1.202547 4 6 0 -1.422239 0.718274 0.222484 5 1 0 -2.072523 1.221270 -0.513081 6 1 0 -1.373230 1.223875 1.201073 7 6 0 1.235977 -0.680057 0.291697 8 1 0 1.846875 -1.232077 1.022338 9 6 0 1.233907 0.683310 0.292015 10 1 0 1.842941 1.236844 1.023062 11 6 0 0.288941 1.396837 -0.498686 12 1 0 0.116802 1.066607 -1.538053 13 1 0 0.228912 2.488347 -0.364261 14 6 0 0.292912 -1.396066 -0.498967 15 1 0 0.235938 -2.487761 -0.364833 16 1 0 0.119138 -1.065910 -1.538068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103128 0.000000 3 H 1.102554 1.851328 0.000000 4 C 1.440310 2.178278 2.178229 0.000000 5 H 2.178181 2.449317 3.070707 1.103145 0.000000 6 H 2.178209 3.070497 2.450161 1.102575 1.851308 7 C 2.657306 3.445125 2.812898 3.004369 3.899857 8 H 3.401719 4.205598 3.220635 3.889826 4.872177 9 C 3.003923 3.899833 3.353985 2.657286 3.445295 10 H 3.888986 4.871769 4.051406 3.401653 4.206047 11 C 2.816366 3.528579 3.538749 1.977036 2.368026 12 H 2.943485 3.331434 3.869750 2.364207 2.422320 13 H 3.656666 4.371996 4.336559 2.490729 2.631395 14 C 1.977528 2.368087 2.384316 2.816499 3.527879 15 H 2.491253 2.630940 2.573500 3.656932 4.371256 16 H 2.364393 2.422718 3.122559 2.942566 3.329440 6 7 8 9 10 6 H 0.000000 7 C 3.355575 0.000000 8 H 4.053730 1.100799 0.000000 9 C 2.813496 1.363369 2.139581 0.000000 10 H 3.221119 2.139581 2.468924 1.100796 0.000000 11 C 2.383676 2.415589 3.413482 1.423829 2.180878 12 H 3.122137 2.766111 3.851325 2.178070 3.093193 13 H 2.572162 3.388694 4.287426 2.167688 2.469011 14 C 3.539810 1.423794 2.180840 2.415559 3.413411 15 H 4.337940 2.167695 2.469029 3.388670 4.287352 16 H 3.869518 2.178131 3.093278 2.766168 3.851436 11 12 13 14 15 11 C 0.000000 12 H 1.104069 0.000000 13 H 1.101394 1.847080 0.000000 14 C 2.792905 2.678707 3.887275 0.000000 15 H 3.887264 3.744886 4.976113 1.101379 0.000000 16 H 2.678483 2.132518 3.744679 1.104052 1.847101 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): 4.4299395 4.0004375 2.5164561 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 142.6183047823 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000085 0.000000 -0.000137 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940793434174E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=6.17D-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 0.044819358 -0.018662836 -0.019105170 2 1 -0.002005951 0.001279637 0.001368022 3 1 -0.002063004 0.001238240 0.000296692 4 6 0.044776641 0.018788476 -0.019062868 5 1 -0.001993003 -0.001277998 0.001366557 6 1 -0.002071777 -0.001251191 0.000302779 7 6 0.002960352 0.007913631 0.005632224 8 1 0.001882755 -0.000784956 -0.002189133 9 6 0.002988483 -0.007901614 0.005613320 10 1 0.001887190 0.000793004 -0.002195404 11 6 -0.047502266 -0.013878061 0.014124025 12 1 0.002871162 0.001177019 -0.000810769 13 1 -0.000950062 -0.000719079 0.000662625 14 6 -0.047522840 0.013737915 0.014146445 15 1 -0.000954602 0.000716609 0.000665076 16 1 0.002877562 -0.001168797 -0.000814422 ------------------------------------------------------------------- Cartesian Forces: Max 0.047522840 RMS 0.015148131 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 = 0.000011767 at pt 45 Maximum DWI gradient std dev = 0.005161075 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.99776 # 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 -1.404233 -0.728312 0.216593 2 1 0 -2.077096 -1.222797 -0.505958 3 1 0 -1.376532 -1.221167 1.203745 4 6 0 -1.406367 0.724596 0.215685 5 1 0 -2.080391 1.216029 -0.507894 6 1 0 -1.381085 1.218712 1.202296 7 6 0 1.236848 -0.677517 0.293581 8 1 0 1.854909 -1.235517 1.012991 9 6 0 1.234787 0.680773 0.293893 10 1 0 1.850990 1.240317 1.013691 11 6 0 0.272259 1.391866 -0.493489 12 1 0 0.128013 1.071211 -1.541342 13 1 0 0.224573 2.485265 -0.361290 14 6 0 0.276222 -1.391144 -0.493762 15 1 0 0.231579 -2.484690 -0.361852 16 1 0 0.130374 -1.070483 -1.541372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104237 0.000000 3 H 1.103695 1.847668 0.000000 4 C 1.452909 2.182426 2.182463 0.000000 5 H 2.182323 2.438829 3.060237 1.104257 0.000000 6 H 2.182440 3.059988 2.439883 1.103717 1.847644 7 C 2.642691 3.452364 2.820232 2.993087 3.902813 8 H 3.393157 4.215215 3.237098 3.887629 4.879524 9 C 2.992644 3.902808 3.356217 2.642674 3.452501 10 H 3.886817 4.879153 4.063487 3.393104 4.215634 11 C 2.794637 3.515123 3.525203 1.940609 2.359256 12 H 2.945572 3.346192 3.879969 2.358306 2.442546 13 H 3.648840 4.366730 4.330186 2.468364 2.635396 14 C 1.941104 2.359364 2.375294 2.794777 3.514425 15 H 2.468875 2.634981 2.575579 3.649100 4.365989 16 H 2.358504 2.442991 3.135146 2.944678 3.344203 6 7 8 9 10 6 H 0.000000 7 C 3.357830 0.000000 8 H 4.065801 1.100416 0.000000 9 C 2.820880 1.358291 2.138649 0.000000 10 H 3.237646 2.138649 2.475838 1.100412 0.000000 11 C 2.374704 2.415006 3.417222 1.432509 2.187910 12 H 3.134754 2.766678 3.850686 2.178412 3.086332 13 H 2.574315 3.384781 4.288456 2.169329 2.466921 14 C 3.526278 1.432472 2.187870 2.414971 3.417148 15 H 4.331562 2.169339 2.466946 3.384757 4.288390 16 H 3.879773 2.178477 3.086427 2.766735 3.850801 11 12 13 14 15 11 C 0.000000 12 H 1.105271 0.000000 13 H 1.102394 1.844287 0.000000 14 C 2.783013 2.680035 3.879016 0.000000 15 H 3.879004 3.747847 4.969960 1.102377 0.000000 16 H 2.679805 2.141696 3.747641 1.105252 1.844314 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): 4.4469072 4.0412851 2.5331294 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 142.7718802662 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000032 0.000000 -0.000145 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) = 0.857862280848E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=4.29D-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=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-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 0.050824649 -0.019120375 -0.021973531 2 1 -0.001804640 0.001482599 0.001401413 3 1 -0.001851093 0.001441563 0.000093530 4 6 0.050784330 0.019262929 -0.021928619 5 1 -0.001791072 -0.001479648 0.001400011 6 1 -0.001858287 -0.001454327 0.000099477 7 6 0.002126375 0.006878337 0.005619197 8 1 0.002133117 -0.000923280 -0.002598496 9 6 0.002149965 -0.006868060 0.005600539 10 1 0.002136514 0.000932365 -0.002604381 11 6 -0.052948418 -0.016276771 0.017162327 12 1 0.002790332 0.001220100 -0.000568676 13 1 -0.001255526 -0.000875266 0.000840982 14 6 -0.052972828 0.016120404 0.017185090 15 1 -0.001260830 0.000871906 0.000843732 16 1 0.002797412 -0.001212477 -0.000572598 ------------------------------------------------------------------- Cartesian Forces: Max 0.052972828 RMS 0.016973638 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 = 0.000008684 at pt 45 Maximum DWI gradient std dev = 0.003850367 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.24717 # 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 -1.388114 -0.734055 0.209585 2 1 0 -2.083275 -1.217333 -0.501213 3 1 0 -1.382633 -1.215817 1.203971 4 6 0 -1.390259 0.730384 0.208691 5 1 0 -2.086519 1.210578 -0.503154 6 1 0 -1.387211 1.213317 1.202544 7 6 0 1.237346 -0.675565 0.295250 8 1 0 1.862986 -1.239105 1.003077 9 6 0 1.235291 0.678824 0.295556 10 1 0 1.859078 1.243941 1.003758 11 6 0 0.255617 1.386648 -0.487862 12 1 0 0.137640 1.075481 -1.543257 13 1 0 0.219502 2.481898 -0.357941 14 6 0 0.259572 -1.385975 -0.488129 15 1 0 0.226488 -2.481337 -0.358492 16 1 0 0.140026 -1.074727 -1.543302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105459 0.000000 3 H 1.104956 1.843516 0.000000 4 C 1.464441 2.185826 2.185941 0.000000 5 H 2.185717 2.427914 3.049118 1.105480 0.000000 6 H 2.185916 3.048828 2.429139 1.104979 1.843487 7 C 2.627508 3.457512 2.825233 2.981358 3.904236 8 H 3.384429 4.223308 3.251914 3.885041 4.885516 9 C 2.980918 3.904245 3.356845 2.627493 3.457618 10 H 3.884254 4.885176 4.074209 3.384385 4.223698 11 C 2.772303 3.500187 3.509841 1.903885 2.348794 12 H 2.945302 3.357874 3.886971 2.350083 2.459054 13 H 3.639900 4.359773 4.321979 2.445446 2.637248 14 C 1.904383 2.348945 2.364106 2.772450 3.499494 15 H 2.445945 2.636869 2.575288 3.640154 4.359032 16 H 2.350295 2.459543 3.144186 2.944432 3.355895 6 7 8 9 10 6 H 0.000000 7 C 3.358476 0.000000 8 H 4.076511 1.100010 0.000000 9 C 2.825921 1.354390 2.138466 0.000000 10 H 3.252514 2.138465 2.483049 1.100007 0.000000 11 C 2.363557 2.414493 3.420690 1.440320 2.194626 12 H 3.143819 2.766880 3.849409 2.177937 3.078800 13 H 2.574090 3.381159 4.289438 2.170245 2.464745 14 C 3.510925 1.440281 2.194585 2.414453 3.420614 15 H 4.323347 2.170259 2.464779 3.381135 4.289378 16 H 3.886808 2.178007 3.078905 2.766938 3.849529 11 12 13 14 15 11 C 0.000000 12 H 1.106617 0.000000 13 H 1.103520 1.841110 0.000000 14 C 2.772626 2.680845 3.870272 0.000000 15 H 3.870257 3.750002 4.963240 1.103502 0.000000 16 H 2.680612 2.150210 3.749798 1.106597 1.841141 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): 4.4660020 4.0850212 2.5506373 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 142.9514999296 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000017 0.000000 -0.000156 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767288490124E-01 A.U. after 12 cycles NFock= 11 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=6.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055259210 -0.018749740 -0.024199736 2 1 -0.001451202 0.001626896 0.001343366 3 1 -0.001493472 0.001591975 -0.000142646 4 6 0.055221128 0.018904086 -0.024151618 5 1 -0.001437542 -0.001622424 0.001342189 6 1 -0.001499085 -0.001604027 -0.000136820 7 6 0.001074247 0.005668176 0.005333831 8 1 0.002285832 -0.001028599 -0.002939983 9 6 0.001093053 -0.005660281 0.005315600 10 1 0.002288287 0.001038350 -0.002945492 11 6 -0.056630165 -0.018222069 0.019832300 12 1 0.002528259 0.001196967 -0.000262581 13 1 -0.001554257 -0.001010715 0.001009627 14 6 -0.056660006 0.018055400 0.019855859 15 1 -0.001560071 0.001006489 0.001012602 16 1 0.002535786 -0.001190484 -0.000266500 ------------------------------------------------------------------- Cartesian Forces: Max 0.056660006 RMS 0.018282681 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 = 0.000006261 at pt 45 Maximum DWI gradient std dev = 0.002895054 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.49659 # 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 -1.371818 -0.739299 0.202413 2 1 0 -2.087724 -1.211750 -0.497009 3 1 0 -1.387042 -1.210311 1.203328 4 6 0 -1.373975 0.735674 0.201533 5 1 0 -2.090922 1.205010 -0.498953 6 1 0 -1.391637 1.207772 1.201921 7 6 0 1.237501 -0.674074 0.296719 8 1 0 1.870992 -1.242802 0.992661 9 6 0 1.235451 0.677335 0.297019 10 1 0 1.867091 1.247672 0.993323 11 6 0 0.239055 1.381225 -0.481846 12 1 0 0.145652 1.079378 -1.543925 13 1 0 0.213740 2.478292 -0.354232 14 6 0 0.243000 -1.380601 -0.482106 15 1 0 0.220706 -2.477746 -0.354773 16 1 0 0.148064 -1.078604 -1.543984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106762 0.000000 3 H 1.106306 1.839050 0.000000 4 C 1.474975 2.188575 2.188748 0.000000 5 H 2.188462 2.416763 3.037595 1.106785 0.000000 6 H 2.188721 3.037267 2.418088 1.106330 1.839017 7 C 2.611838 3.460668 2.828023 2.969218 3.904159 8 H 3.375475 4.229837 3.265000 3.882018 4.890140 9 C 2.968780 3.904180 3.355901 2.611824 3.460748 10 H 3.881253 4.889827 4.083523 3.375438 4.230199 11 C 2.749499 3.483913 3.492858 1.866978 2.336694 12 H 2.942788 3.366492 3.890916 2.339663 2.471844 13 H 3.629978 4.351268 4.312109 2.422072 2.636979 14 C 1.867478 2.336881 2.350898 2.749653 3.483226 15 H 2.422558 2.636632 2.572727 3.630227 4.350529 16 H 2.339887 2.472374 3.149860 2.941944 3.364528 6 7 8 9 10 6 H 0.000000 7 C 3.357544 0.000000 8 H 4.085812 1.099590 0.000000 9 C 2.828746 1.351410 2.138868 0.000000 10 H 3.265641 2.138866 2.490477 1.099587 0.000000 11 C 2.350386 2.413982 3.423873 1.447377 2.201014 12 H 3.149510 2.766713 3.847544 2.176782 3.070717 13 H 2.571589 3.377755 4.290355 2.170592 2.462499 14 C 3.493947 1.447335 2.200973 2.413937 3.423796 15 H 4.313466 2.170610 2.462541 3.377732 4.290301 16 H 3.890783 2.176856 3.070832 2.766771 3.847667 11 12 13 14 15 11 C 0.000000 12 H 1.108083 0.000000 13 H 1.104754 1.837652 0.000000 14 C 2.761828 2.681126 3.861121 0.000000 15 H 3.861105 3.751379 4.956042 1.104734 0.000000 16 H 2.680891 2.157984 3.751177 1.108061 1.837687 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): 4.4871200 4.1314991 2.5689298 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 143.1557770807 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000060 0.000000 -0.000170 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) = 0.671314254507E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-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=3.29D-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=6.55D-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=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-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 0.058437151 -0.017943004 -0.025884297 2 1 -0.001027025 0.001720719 0.001223400 3 1 -0.001072455 0.001698338 -0.000375489 4 6 0.058399440 0.018104515 -0.025832387 5 1 -0.001013708 -0.001714759 0.001222596 6 1 -0.001076572 -0.001709395 -0.000369727 7 6 -0.000026822 0.004545981 0.004916764 8 1 0.002362690 -0.001106202 -0.003223444 9 6 -0.000012177 -0.004540633 0.004899046 10 1 0.002364315 0.001116328 -0.003228575 11 6 -0.058990966 -0.019725217 0.022096237 12 1 0.002168643 0.001134867 0.000054194 13 1 -0.001827185 -0.001120588 0.001163268 14 6 -0.059028353 0.019553223 0.022121499 15 1 -0.001833348 0.001115610 0.001166427 16 1 0.002176372 -0.001129783 0.000050486 ------------------------------------------------------------------- Cartesian Forces: Max 0.059028353 RMS 0.019199031 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 = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.002230418 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.74602 # 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 -1.355398 -0.744096 0.195108 2 1 0 -2.090552 -1.206113 -0.493393 3 1 0 -1.389880 -1.204700 1.201940 4 6 0 -1.357564 0.740515 0.194243 5 1 0 -2.093707 1.199394 -0.495338 6 1 0 -1.394486 1.202127 1.200553 7 6 0 1.237349 -0.672932 0.298008 8 1 0 1.878860 -1.246581 0.981779 9 6 0 1.235303 0.676194 0.298304 10 1 0 1.874963 1.251484 0.982426 11 6 0 0.222602 1.375643 -0.475487 12 1 0 0.152118 1.082909 -1.543504 13 1 0 0.207354 2.474495 -0.350185 14 6 0 0.226536 -1.375067 -0.475740 15 1 0 0.214299 -2.473966 -0.350716 16 1 0 0.154555 -1.082121 -1.543574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108126 0.000000 3 H 1.107726 1.834420 0.000000 4 C 1.484613 2.190770 2.190972 0.000000 5 H 2.190655 2.405510 3.025854 1.108150 0.000000 6 H 2.190943 3.025489 2.406832 1.107750 1.834384 7 C 2.595763 3.462011 2.828816 2.956717 3.902683 8 H 3.366269 4.234855 3.276413 3.878557 4.893460 9 C 2.956281 3.902713 3.353491 2.595752 3.462067 10 H 3.877814 4.893172 4.091481 3.366237 4.235190 11 C 2.726366 3.466477 3.474482 1.829987 2.323089 12 H 2.938251 3.372228 3.892091 2.327259 2.481118 13 H 3.619235 4.341400 4.300781 2.398345 2.634736 14 C 1.830485 2.323306 2.335901 2.726525 3.465798 15 H 2.398817 2.634415 2.568105 3.619478 4.340666 16 H 2.327495 2.481684 3.152483 2.937433 3.370280 6 7 8 9 10 6 H 0.000000 7 C 3.355144 0.000000 8 H 4.093755 1.099160 0.000000 9 C 2.829567 1.349127 2.139712 0.000000 10 H 3.277089 2.139709 2.498068 1.099157 0.000000 11 C 2.335421 2.413434 3.426788 1.453804 2.207085 12 H 3.152149 2.766201 3.845155 2.175078 3.062178 13 H 2.567022 3.374513 4.291208 2.170507 2.460188 14 C 3.475572 1.453761 2.207044 2.413384 3.426708 15 H 4.302126 2.170529 2.460240 3.374490 4.291159 16 H 3.891986 2.175156 3.062301 2.766261 3.845282 11 12 13 14 15 11 C 0.000000 12 H 1.109649 0.000000 13 H 1.106078 1.834004 0.000000 14 C 2.750712 2.680915 3.851656 0.000000 15 H 3.851639 3.752062 4.948465 1.106056 0.000000 16 H 2.680679 2.165031 3.751863 1.109626 1.834043 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): 4.5100837 4.1804949 2.5879173 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 143.3825553069 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.571731622883E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.91D-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=8.60D-08 Max=7.26D-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=9.26D-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 0.060456733 -0.016887751 -0.027049761 2 1 -0.000586600 0.001772924 0.001064944 3 1 -0.000643523 0.001769556 -0.000584378 4 6 0.060416363 0.017051687 -0.026993357 5 1 -0.000573974 -0.001765650 0.001064623 6 1 -0.000646287 -0.001779525 -0.000578608 7 6 -0.001081907 0.003597827 0.004444690 8 1 0.002381286 -0.001160663 -0.003455997 9 6 -0.001070459 -0.003594916 0.004427528 10 1 0.002382209 0.001170930 -0.003460741 11 6 -0.060201150 -0.020765032 0.023896369 12 1 0.001769009 0.001053975 0.000351077 13 1 -0.002061615 -0.001201498 0.001298971 14 6 -0.060248751 0.020592545 0.023924596 15 1 -0.002068032 0.001195949 0.001302293 16 1 0.001776699 -0.001050359 0.000347750 ------------------------------------------------------------------- Cartesian Forces: Max 0.060456733 RMS 0.019759099 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 = 0.000004839 at pt 19 Maximum DWI gradient std dev = 0.001777006 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 1.99546 # 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 -1.338894 -0.748494 0.187694 2 1 0 -2.091907 -1.200456 -0.490371 3 1 0 -1.391317 -1.198999 1.199931 4 6 0 -1.341072 0.744958 0.186845 5 1 0 -2.095022 1.193761 -0.492316 6 1 0 -1.395931 1.196397 1.198563 7 6 0 1.236925 -0.672048 0.299141 8 1 0 1.886567 -1.250432 0.970429 9 6 0 1.234882 0.675311 0.299433 10 1 0 1.882672 1.255369 0.971061 11 6 0 0.206279 1.369948 -0.468830 12 1 0 0.157166 1.086114 -1.542151 13 1 0 0.200406 2.470554 -0.345808 14 6 0 0.210199 -1.369418 -0.469074 15 1 0 0.207330 -2.470043 -0.346328 16 1 0 0.159628 -1.085316 -1.542231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109536 0.000000 3 H 1.109200 1.829740 0.000000 4 C 1.493454 2.192489 2.192678 0.000000 5 H 2.192373 2.394220 3.014002 1.109561 0.000000 6 H 2.192649 3.013600 2.395401 1.109225 1.829702 7 C 2.579362 3.461743 2.827853 2.943907 3.899939 8 H 3.356816 4.238477 3.286311 3.874693 4.895586 9 C 2.943472 3.899976 3.349754 2.579354 3.461780 10 H 3.873967 4.895318 4.098208 3.356791 4.238788 11 C 2.703032 3.448057 3.454933 1.792992 2.308155 12 H 2.931952 3.375347 3.890829 2.313122 2.487186 13 H 3.607816 4.330347 4.288183 2.374354 2.630714 14 C 1.793483 2.308396 2.319369 2.703194 3.447386 15 H 2.374810 2.630416 2.561667 3.608054 4.329619 16 H 2.313365 2.487785 3.152428 2.931161 3.373419 6 7 8 9 10 6 H 0.000000 7 C 3.351414 0.000000 8 H 4.100465 1.098722 0.000000 9 C 2.828629 1.347361 2.140892 0.000000 10 H 3.287015 2.140889 2.505804 1.098720 0.000000 11 C 2.318921 2.412832 3.429465 1.459716 2.212851 12 H 3.152108 2.765388 3.842308 2.172938 3.053236 13 H 2.560635 3.371391 4.292011 2.170109 2.457812 14 C 3.456020 1.459673 2.212812 2.412777 3.429382 15 H 4.289513 2.170134 2.457872 3.371368 4.291967 16 H 3.890749 2.173019 3.053366 2.765448 3.842437 11 12 13 14 15 11 C 0.000000 12 H 1.111301 0.000000 13 H 1.107476 1.830240 0.000000 14 C 2.739368 2.680287 3.841962 0.000000 15 H 3.841944 3.752167 4.940602 1.107453 0.000000 16 H 2.680053 2.171431 3.751972 1.111277 1.830281 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): 4.5347009 4.2317702 2.6074968 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 143.6295470081 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.470299326157E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=8.21D-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=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.19D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-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=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-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 0.061241964 -0.015633390 -0.027654355 2 1 -0.000165428 0.001790069 0.000884313 3 1 -0.000241904 0.001811738 -0.000757485 4 6 0.061195401 0.015794542 -0.027592746 5 1 -0.000153790 -0.001781764 0.000884544 6 1 -0.000243509 -0.001820667 -0.000751628 7 6 -0.002038146 0.002826808 0.003954674 8 1 0.002354480 -0.001194840 -0.003641152 9 6 -0.002028818 -0.002826057 0.003938115 10 1 0.002354844 0.001205045 -0.003645491 11 6 -0.060225358 -0.021282123 0.025148127 12 1 0.001366843 0.000968049 0.000610589 13 1 -0.002249075 -0.001249673 0.001415245 14 6 -0.060286078 0.021114325 0.025180735 15 1 -0.002255690 0.001243783 0.001418720 16 1 0.001374264 -0.000965844 0.000607796 ------------------------------------------------------------------- Cartesian Forces: Max 0.061241964 RMS 0.019936145 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 = 0.000005358 at pt 19 Maximum DWI gradient std dev = 0.001481477 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.24491 # 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 -1.322341 -0.752532 0.180191 2 1 0 -2.091951 -1.194778 -0.487932 3 1 0 -1.391533 -1.193192 1.197408 4 6 0 -1.324533 0.749038 0.179359 5 1 0 -2.095031 1.188111 -0.489876 6 1 0 -1.396151 1.190562 1.196060 7 6 0 1.236257 -0.671355 0.300141 8 1 0 1.894139 -1.254369 0.958548 9 6 0 1.234216 0.674617 0.300428 10 1 0 1.890245 1.259339 0.959167 11 6 0 0.190103 1.364182 -0.461911 12 1 0 0.160954 1.089058 -1.540004 13 1 0 0.192931 2.466509 -0.341085 14 6 0 0.194004 -1.363697 -0.462145 15 1 0 0.199834 -2.466017 -0.341594 16 1 0 0.163439 -1.088254 -1.540093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110977 0.000000 3 H 1.110720 1.825092 0.000000 4 C 1.501572 2.193771 2.193894 0.000000 5 H 2.193657 2.382892 3.002072 1.111002 0.000000 6 H 2.193867 3.001636 2.383759 1.110744 1.825053 7 C 2.562695 3.460058 2.825364 2.930828 3.896052 8 H 3.347152 4.240846 3.294911 3.870482 4.896644 9 C 2.930392 3.896093 3.344823 2.562693 3.460078 10 H 3.869772 4.896394 4.103867 3.347134 4.241134 11 C 2.679601 3.428808 3.434395 1.756061 2.292077 12 H 2.924156 3.376143 3.887454 2.297498 2.490391 13 H 3.595831 4.318249 4.274447 2.350163 2.625111 14 C 1.756537 2.292333 2.301546 2.679764 3.428144 15 H 2.350597 2.624832 2.553636 3.596063 4.317527 16 H 2.297744 2.491018 3.150057 2.923392 3.374237 6 7 8 9 10 6 H 0.000000 7 C 3.346488 0.000000 8 H 4.106107 1.098278 0.000000 9 C 2.826161 1.345974 2.142337 0.000000 10 H 3.295640 2.142334 2.513712 1.098275 0.000000 11 C 2.301132 2.412172 3.431947 1.465208 2.218318 12 H 3.149750 2.764320 3.839055 2.170448 3.043895 13 H 2.552653 3.368366 4.292795 2.169490 2.455359 14 C 3.435473 1.465165 2.218283 2.412112 3.431862 15 H 4.275759 2.169518 2.455429 3.368342 4.292755 16 H 3.887397 2.170531 3.044031 2.764381 3.839186 11 12 13 14 15 11 C 0.000000 12 H 1.113027 0.000000 13 H 1.108932 1.826417 0.000000 14 C 2.727882 2.679342 3.832118 0.000000 15 H 3.832101 3.751834 4.932531 1.108908 0.000000 16 H 2.679110 2.177313 3.751644 1.113002 1.826460 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): 4.5608022 4.2851109 2.6275688 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 143.8947423953 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000151 0.000000 -0.000226 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) = 0.369027124750E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.23D-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=4.32D-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 0.060587292 -0.014145994 -0.027607729 2 1 0.000212345 0.001775177 0.000691731 3 1 0.000110119 0.001827129 -0.000886863 4 6 0.060531346 0.014298573 -0.027540481 5 1 0.000222731 -0.001766205 0.000692550 6 1 0.000109454 -0.001835160 -0.000880849 7 6 -0.002861150 0.002206060 0.003461619 8 1 0.002291037 -0.001209311 -0.003778478 9 6 -0.002852829 -0.002207084 0.003445714 10 1 0.002291006 0.001219265 -0.003782389 11 6 -0.058886264 -0.021180276 0.025740090 12 1 0.000986415 0.000886272 0.000821517 13 1 -0.002382760 -0.001259896 0.001511117 14 6 -0.058962556 0.021022864 0.025778314 15 1 -0.002389532 0.001253922 0.001514740 16 1 0.000993347 -0.000885336 0.000819398 ------------------------------------------------------------------- Cartesian Forces: Max 0.060587292 RMS 0.019660380 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= -0.0004716921 Current lowest Hessian eigenvalue = 0.0020903184 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006291 at pt 19 Maximum DWI gradient std dev = 0.001315442 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49436 # 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 -1.305767 -0.756224 0.172607 2 1 0 -2.090830 -1.189050 -0.486067 3 1 0 -1.390691 -1.187224 1.194458 4 6 0 -1.307976 0.752772 0.171795 5 1 0 -2.093878 1.182412 -0.488006 6 1 0 -1.395311 1.184570 1.193130 7 6 0 1.235365 -0.670801 0.301029 8 1 0 1.901651 -1.258426 0.945996 9 6 0 1.233326 0.674063 0.301312 10 1 0 1.897756 1.263428 0.946603 11 6 0 0.174091 1.358391 -0.454752 12 1 0 0.163642 1.091829 -1.537175 13 1 0 0.184921 2.462395 -0.335959 14 6 0 0.177969 -1.357947 -0.454975 15 1 0 0.191801 -2.461923 -0.336455 16 1 0 0.166148 -1.091024 -1.537270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112435 0.000000 3 H 1.112273 1.820538 0.000000 4 C 1.508998 2.194610 2.194599 0.000000 5 H 2.194502 2.371464 2.990039 1.112461 0.000000 6 H 2.194577 2.989568 2.371799 1.112297 1.820500 7 C 2.545808 3.457119 2.821538 2.917507 3.891122 8 H 3.337344 4.242113 3.302472 3.866007 4.896764 9 C 2.917067 3.891166 3.338797 2.545818 3.457127 10 H 3.865310 4.896530 4.108651 3.337337 4.242382 11 C 2.656155 3.408856 3.413004 1.719261 2.275028 12 H 2.915102 3.374890 3.882248 2.280613 2.491055 13 H 3.583337 4.305186 4.259631 2.325805 2.618091 14 C 1.719710 2.275289 2.282645 2.656314 3.408196 15 H 2.326212 2.617822 2.544176 3.583561 4.304471 16 H 2.280856 2.491703 3.145685 2.914365 3.373007 6 7 8 9 10 6 H 0.000000 7 C 3.340464 0.000000 8 H 4.110871 1.097826 0.000000 9 C 2.822355 1.344866 2.144012 0.000000 10 H 3.303223 2.144008 2.521857 1.097824 0.000000 11 C 2.282269 2.411458 3.434282 1.470346 2.223474 12 H 3.145394 2.763051 3.835428 2.167669 3.034098 13 H 2.543243 3.365428 4.293609 2.168732 2.452813 14 C 3.414067 1.470306 2.223444 2.411393 3.434195 15 H 4.260923 2.168762 2.452891 3.365402 4.293572 16 H 3.882211 2.167754 3.034238 2.763112 3.835562 11 12 13 14 15 11 C 0.000000 12 H 1.114811 0.000000 13 H 1.110430 1.822587 0.000000 14 C 2.716341 2.678202 3.822202 0.000000 15 H 3.822187 3.751223 4.924323 1.110406 0.000000 16 H 2.677974 2.182855 3.751039 1.114787 1.822629 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): 4.5882613 4.3403482 2.6480433 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 144.1766235758 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000173 0.000000 -0.000251 Rot= 1.000000 0.000000 -0.000193 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) = 0.270357643461E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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= 45 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 0.058197831 -0.012347999 -0.026785757 2 1 0.000528076 0.001727283 0.000493090 3 1 0.000397038 0.001813765 -0.000965549 4 6 0.058130768 0.012485825 -0.026713186 5 1 0.000536970 -0.001718086 0.000494501 6 1 0.000397076 -0.001821102 -0.000959335 7 6 -0.003519695 0.001702869 0.002968214 8 1 0.002196379 -0.001201877 -0.003863077 9 6 -0.003511253 -0.001705178 0.002952999 10 1 0.002196142 0.001211391 -0.003866529 11 6 -0.055917265 -0.020332844 0.025538853 12 1 0.000644434 0.000815201 0.000974715 13 1 -0.002455133 -0.001225044 0.001585326 14 6 -0.056010022 0.020191866 0.025583259 15 1 -0.002462012 0.001219258 0.001589089 16 1 0.000650666 -0.000815328 0.000973387 ------------------------------------------------------------------- Cartesian Forces: Max 0.058197831 RMS 0.018834687 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 = 0.000007482 at pt 19 Maximum DWI gradient std dev = 0.001271848 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 2.74381 # 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 -1.289201 -0.759556 0.164942 2 1 0 -2.088660 -1.183210 -0.484783 3 1 0 -1.388927 -1.181007 1.191146 4 6 0 -1.291432 0.756140 0.164152 5 1 0 -2.091678 1.176603 -0.486717 6 1 0 -1.393546 1.178328 1.189841 7 6 0 1.234252 -0.670351 0.301823 8 1 0 1.909239 -1.262659 0.932519 9 6 0 1.232216 0.673612 0.302102 10 1 0 1.905342 1.267694 0.933115 11 6 0 0.158270 1.352628 -0.447359 12 1 0 0.165377 1.094547 -1.533739 13 1 0 0.176305 2.458251 -0.330311 14 6 0 0.162119 -1.352223 -0.447568 15 1 0 0.183160 -2.457798 -0.330793 16 1 0 0.167903 -1.093744 -1.533838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113894 0.000000 3 H 1.113849 1.816142 0.000000 4 C 1.515698 2.194942 2.194712 0.000000 5 H 2.194844 2.359815 2.977819 1.113918 0.000000 6 H 2.194697 2.977316 2.359339 1.113870 1.816105 7 C 2.528737 3.453045 2.816512 2.903947 3.885209 8 H 3.327507 4.242434 3.309298 3.861377 4.896077 9 C 2.903503 3.885253 3.331727 2.528763 3.453044 10 H 3.860691 4.895857 4.112776 3.327515 4.242687 11 C 2.632757 3.388299 3.390844 1.682670 2.257167 12 H 2.904998 3.371819 3.875437 2.262663 2.489435 13 H 3.570331 4.291173 4.243699 2.301288 2.609757 14 C 1.683078 2.257422 2.262840 2.632908 3.387638 15 H 2.301658 2.609493 2.533369 3.570545 4.290463 16 H 2.262894 2.490099 3.139566 2.904290 3.369962 6 7 8 9 10 6 H 0.000000 7 C 3.333394 0.000000 8 H 4.114975 1.097366 0.000000 9 C 2.817348 1.343964 2.145910 0.000000 10 H 3.310070 2.145905 2.530356 1.097365 0.000000 11 C 2.262507 2.410696 3.436522 1.475166 2.228269 12 H 3.139292 2.761639 3.831437 2.164635 3.023711 13 H 2.532489 3.362587 4.294528 2.167910 2.450151 14 C 3.391886 1.475130 2.228248 2.410626 3.436434 15 H 4.244967 2.167941 2.450237 3.362559 4.294493 16 H 3.875418 2.164720 3.023855 2.761699 3.831572 11 12 13 14 15 11 C 0.000000 12 H 1.116637 0.000000 13 H 1.111947 1.818804 0.000000 14 C 2.704854 2.677025 3.812304 0.000000 15 H 3.812291 3.750541 4.916054 1.111924 0.000000 16 H 2.676802 2.188293 3.750363 1.116614 1.818844 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): 4.6170032 4.3973671 2.6688385 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 144.4742277236 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000193 0.000000 -0.000282 Rot= 1.000000 0.000000 -0.000210 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) = 0.177268988178E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.19D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-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 0.053726995 -0.010150045 -0.025045145 2 1 0.000764453 0.001641165 0.000291923 3 1 0.000605181 0.001765156 -0.000986163 4 6 0.053649967 0.010267030 -0.024968926 5 1 0.000771660 -0.001632265 0.000293901 6 1 0.000605681 -0.001772035 -0.000979773 7 6 -0.003974802 0.001287287 0.002469369 8 1 0.002073017 -0.001166783 -0.003884270 9 6 -0.003965170 -0.001290262 0.002454911 10 1 0.002072800 0.001175656 -0.003887241 11 6 -0.051009372 -0.018592954 0.024397766 12 1 0.000354354 0.000760551 0.001060799 13 1 -0.002455555 -0.001136022 0.001635513 14 6 -0.051116471 0.018474327 0.024447617 15 1 -0.002462439 0.001130678 0.001639390 16 1 0.000359702 -0.000761484 0.001060329 ------------------------------------------------------------------- Cartesian Forces: Max 0.053726995 RMS 0.017348546 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 = 0.000008792 at pt 19 Maximum DWI gradient std dev = 0.001371442 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 2.99327 # 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 -1.272685 -0.762460 0.157184 2 1 0 -2.085515 -1.177163 -0.484138 3 1 0 -1.386343 -1.174395 1.187518 4 6 0 -1.274942 0.759079 0.156419 5 1 0 -2.088509 1.170588 -0.486062 6 1 0 -1.390960 1.171690 1.186238 7 6 0 1.232910 -0.669976 0.302535 8 1 0 1.917133 -1.267160 0.917679 9 6 0 1.230878 0.673236 0.302809 10 1 0 1.913237 1.272228 0.918265 11 6 0 0.142691 1.346972 -0.439710 12 1 0 0.166295 1.097392 -1.529737 13 1 0 0.166926 2.454128 -0.323911 14 6 0 0.146503 -1.346601 -0.439902 15 1 0 0.173755 -2.453695 -0.324378 16 1 0 0.168840 -1.096594 -1.529836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115332 0.000000 3 H 1.115435 1.811983 0.000000 4 C 1.521542 2.194624 2.194060 0.000000 5 H 2.194541 2.347754 2.965275 1.115353 0.000000 6 H 2.194055 2.964738 2.346089 1.115453 1.811951 7 C 2.511511 3.447903 2.810359 2.890133 3.878323 8 H 3.317833 4.241978 3.315776 3.856748 4.894719 9 C 2.889681 3.878366 3.323597 2.511559 3.447899 10 H 3.856073 4.894513 4.116513 3.317862 4.242220 11 C 2.609460 3.367215 3.367953 1.646412 2.238641 12 H 2.894032 3.367125 3.867192 2.243823 2.485711 13 H 3.556737 4.276148 4.226493 2.276596 2.600145 14 C 1.646763 2.238877 2.242269 2.609597 3.366549 15 H 2.276920 2.599876 2.521179 3.556938 4.275442 16 H 2.244032 2.486382 3.131878 2.893352 3.365294 6 7 8 9 10 6 H 0.000000 7 C 3.325261 0.000000 8 H 4.118688 1.096901 0.000000 9 C 2.811216 1.343214 2.148057 0.000000 10 H 3.316569 2.148051 2.539391 1.096900 0.000000 11 C 2.241990 2.409894 3.438726 1.479664 2.232602 12 H 3.131627 2.760159 3.827060 2.161358 3.012488 13 H 2.520358 3.359879 4.295667 2.167106 2.447344 14 C 3.368963 1.479634 2.232592 2.409820 3.438638 15 H 4.227731 2.167137 2.447436 3.359847 4.295632 16 H 3.867188 2.161442 3.012632 2.760219 3.827196 11 12 13 14 15 11 C 0.000000 12 H 1.118484 0.000000 13 H 1.113459 1.815145 0.000000 14 C 2.693576 2.676049 3.802554 0.000000 15 H 3.802544 3.750089 4.907828 1.113438 0.000000 16 H 2.675832 2.193988 3.749918 1.118463 1.815179 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): 4.6470040 4.4561030 2.6898640 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 144.7870755695 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.932984699045E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046818329 -0.007486237 -0.022240319 2 1 0.000902485 0.001506649 0.000091570 3 1 0.000718439 0.001669283 -0.000940694 4 6 0.046736922 0.007577136 -0.022164201 5 1 0.000907887 -0.001498644 0.000094061 6 1 0.000719197 -0.001675933 -0.000934262 7 6 -0.004168545 0.000933579 0.001952818 8 1 0.001920107 -0.001092916 -0.003822733 9 6 -0.004156761 -0.000936435 0.001939156 10 1 0.001920167 0.001100929 -0.003825216 11 6 -0.043863159 -0.015808692 0.022170250 12 1 0.000129767 0.000728920 0.001069131 13 1 -0.002367272 -0.000982191 0.001657131 14 6 -0.043977693 0.015717392 0.022222755 15 1 -0.002373970 0.000977504 0.001661061 16 1 0.000134101 -0.000730344 0.001069492 ------------------------------------------------------------------- Cartesian Forces: Max 0.046818329 RMS 0.015093863 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 = 0.000010071 at pt 19 Maximum DWI gradient std dev = 0.001682279 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.24272 # 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 -1.256302 -0.764790 0.149300 2 1 0 -2.081422 -1.170765 -0.484281 3 1 0 -1.383025 -1.167154 1.183597 4 6 0 -1.258590 0.761439 0.148563 5 1 0 -2.084395 1.164223 -0.486193 6 1 0 -1.387638 1.164419 1.182347 7 6 0 1.231307 -0.669659 0.303168 8 1 0 1.925759 -1.272064 0.900676 9 6 0 1.229280 0.672918 0.303437 10 1 0 1.921863 1.277167 0.901252 11 6 0 0.127456 1.341567 -0.431736 12 1 0 0.166533 1.100693 -1.525158 13 1 0 0.156480 2.450126 -0.316308 14 6 0 0.131224 -1.341225 -0.431908 15 1 0 0.163279 -2.449712 -0.316758 16 1 0 0.169096 -1.099901 -1.525255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116720 0.000000 3 H 1.117017 1.808201 0.000000 4 C 1.526231 2.193389 2.192316 0.000000 5 H 2.193326 2.334990 2.952192 1.116738 0.000000 6 H 2.192324 2.951621 2.331578 1.117030 1.808174 7 C 2.494178 3.441708 2.803103 2.876027 3.870412 8 H 3.308686 4.240974 3.322514 3.852387 4.892875 9 C 2.875566 3.870453 3.314314 2.494257 3.441705 10 H 3.851721 4.892684 4.120280 3.308745 4.241210 11 C 2.586336 3.345701 3.344329 1.610720 2.219618 12 H 2.882412 3.360989 3.857670 2.224278 2.479952 13 H 3.542376 4.259961 4.207672 2.251708 2.589194 14 C 1.610996 2.219820 2.221060 2.586450 3.345024 15 H 2.251973 2.588910 2.507404 3.542559 4.259257 16 H 2.224453 2.480620 3.122736 2.881759 3.359185 6 7 8 9 10 6 H 0.000000 7 C 3.315972 0.000000 8 H 4.122425 1.096435 0.000000 9 C 2.803982 1.342578 2.150519 0.000000 10 H 3.323330 2.150512 2.549234 1.096436 0.000000 11 C 2.220846 2.409066 3.440971 1.483774 2.236269 12 H 3.122514 2.758743 3.822240 2.157819 2.999965 13 H 2.506653 3.357389 4.297219 2.166438 2.444353 14 C 3.345298 1.483752 2.236273 2.408989 3.440884 15 H 4.208872 2.166468 2.444450 3.357352 4.297184 16 H 3.857677 2.157900 3.000108 2.758802 3.822379 11 12 13 14 15 11 C 0.000000 12 H 1.120321 0.000000 13 H 1.114930 1.811737 0.000000 14 C 2.682795 2.675707 3.793197 0.000000 15 H 3.793191 3.750415 4.899842 1.114912 0.000000 16 H 2.675497 2.200595 3.750253 1.120303 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): 4.6782661 4.5165038 2.7109648 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 145.1147544360 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000243 0.000000 -0.000388 Rot= 1.000000 0.000000 -0.000265 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.224644852855E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=3.84D-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=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037171156 -0.004374187 -0.018250518 2 1 0.000919117 0.001306799 -0.000101721 3 1 0.000713449 0.001505857 -0.000821727 4 6 0.037096753 0.004435596 -0.018180950 5 1 0.000922739 -0.001300343 -0.000098820 6 1 0.000714349 -0.001512440 -0.000815588 7 6 -0.004005518 0.000618454 0.001395101 8 1 0.001730840 -0.000959542 -0.003643817 9 6 -0.003990943 -0.000620143 0.001382283 10 1 0.001731471 0.000966450 -0.003645852 11 6 -0.034271068 -0.011851549 0.018734054 12 1 -0.000012630 0.000729776 0.000988065 13 1 -0.002162281 -0.000752867 0.001641455 14 6 -0.034379704 0.011790485 0.018783674 15 1 -0.002168409 0.000748968 0.001645292 16 1 -0.000009323 -0.000731313 0.000989070 ------------------------------------------------------------------- Cartesian Forces: Max 0.037171156 RMS 0.011991324 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 = 0.000011092 at pt 19 Maximum DWI gradient std dev = 0.002406945 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49214 # 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 -1.240282 -0.766222 0.141217 2 1 0 -2.076350 -1.163794 -0.485597 3 1 0 -1.379131 -1.158873 1.179375 4 6 0 -1.242603 0.762894 0.140512 5 1 0 -2.079305 1.157283 -0.487490 6 1 0 -1.383739 1.156098 1.178160 7 6 0 1.229387 -0.669387 0.303690 8 1 0 1.936020 -1.277569 0.879881 9 6 0 1.227368 0.672645 0.303952 10 1 0 1.932130 1.282712 0.880445 11 6 0 0.112815 1.336749 -0.423257 12 1 0 0.166296 1.105218 -1.519910 13 1 0 0.144389 2.446487 -0.306480 14 6 0 0.116532 -1.336431 -0.423405 15 1 0 0.151155 -2.446094 -0.306907 16 1 0 0.168875 -1.104434 -1.520001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118020 0.000000 3 H 1.118582 1.805068 0.000000 4 C 1.529118 2.190724 2.188850 0.000000 5 H 2.190686 2.321079 2.938241 1.118034 0.000000 6 H 2.188869 2.937634 2.314976 1.118589 1.805050 7 C 2.476901 3.434430 2.794778 2.861606 3.861364 8 H 3.300908 4.239881 3.330768 3.848870 4.890915 9 C 2.861139 3.861405 3.303734 2.477017 3.434435 10 H 3.848219 4.890744 4.124942 3.301007 4.240117 11 C 2.563589 3.324010 3.320009 1.576167 2.200392 12 H 2.870555 3.353755 3.847153 2.204355 2.472109 13 H 3.526932 4.242393 4.186585 2.226665 2.576748 14 C 1.576350 2.200546 2.199418 2.563673 3.323314 15 H 2.226854 2.576432 2.491535 3.527088 4.241685 16 H 2.204485 2.472762 3.112220 2.869928 3.351978 6 7 8 9 10 6 H 0.000000 7 C 3.305378 0.000000 8 H 4.127046 1.095998 0.000000 9 C 2.795683 1.342034 2.153420 0.000000 10 H 3.331615 2.153412 2.560284 1.096000 0.000000 11 C 2.199283 2.408270 3.443386 1.487311 2.238854 12 H 3.112037 2.757698 3.816883 2.153942 2.985194 13 H 2.490870 3.355324 4.299533 2.166099 2.441144 14 C 3.320923 1.487300 2.238874 2.408193 3.443302 15 H 4.187734 2.166126 2.441241 3.355282 4.299497 16 H 3.847166 2.154019 2.985332 2.757757 3.817024 11 12 13 14 15 11 C 0.000000 12 H 1.122103 0.000000 13 H 1.116312 1.808839 0.000000 14 C 2.673183 2.677022 3.784827 0.000000 15 H 3.784827 3.752789 4.892586 1.116299 0.000000 16 H 2.676820 2.209653 3.752636 1.122089 1.808857 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): 4.7106613 4.5783061 2.7316923 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 145.4548992835 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000288 0.000000 -0.000489 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) = -0.310388229207E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=3.67D-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 0.024708650 -0.001063666 -0.013048228 2 1 0.000785744 0.001013957 -0.000272896 3 1 0.000552357 0.001239454 -0.000627463 4 6 0.024658281 0.001095182 -0.012994467 5 1 0.000787857 -0.001009657 -0.000269782 6 1 0.000553463 -0.001245913 -0.000622249 7 6 -0.003310891 0.000317421 0.000748598 8 1 0.001482168 -0.000725028 -0.003280962 9 6 -0.003293624 -0.000316518 0.000736663 10 1 0.001483670 0.000730544 -0.003282676 11 6 -0.022320324 -0.006695893 0.014056172 12 1 -0.000050685 0.000777807 0.000808370 13 1 -0.001790450 -0.000443015 0.001570773 14 6 -0.022402712 0.006664402 0.014094334 15 1 -0.001795318 0.000439950 0.001574210 16 1 -0.000048186 -0.000779028 0.000809602 ------------------------------------------------------------------- Cartesian Forces: Max 0.024708650 RMS 0.008059494 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 = 0.000011341 at pt 19 Maximum DWI gradient std dev = 0.004254254 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 = 0.24927 NET REACTION COORDINATE UP TO THIS POINT = 3.74141 # 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 -1.225573 -0.766019 0.132795 2 1 0 -2.070282 -1.156009 -0.489218 3 1 0 -1.375507 -1.148830 1.174729 4 6 0 -1.227923 0.762705 0.132125 5 1 0 -2.073221 1.149527 -0.491080 6 1 0 -1.380103 1.145995 1.173559 7 6 0 1.227151 -0.669161 0.303876 8 1 0 1.950379 -1.283779 0.851405 9 6 0 1.225148 0.672423 0.304129 10 1 0 1.946508 1.288972 0.851955 11 6 0 0.099602 1.333634 -0.413750 12 1 0 0.166197 1.113507 -1.513686 13 1 0 0.129609 2.444046 -0.291450 14 6 0 0.103268 -1.333331 -0.413874 15 1 0 0.136338 -2.443678 -0.291848 16 1 0 0.168800 -1.112731 -1.513769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119163 0.000000 3 H 1.120113 1.803187 0.000000 4 C 1.528726 2.185658 2.182377 0.000000 5 H 2.185645 2.305539 2.923041 1.119172 0.000000 6 H 2.182399 2.922396 2.294830 1.120113 1.803177 7 C 2.460591 3.426235 2.786090 2.847302 3.851239 8 H 3.297143 4.240202 3.344289 3.847994 4.890051 9 C 2.846841 3.851288 3.292159 2.460750 3.426255 10 H 3.847373 4.889916 4.133140 3.297290 4.240448 11 C 2.542311 3.303395 3.295731 1.544753 2.181979 12 H 2.860165 3.346951 3.837004 2.185252 2.462116 13 H 3.510131 4.223628 4.162189 2.202094 2.562829 14 C 1.544833 2.182072 2.178181 2.542351 3.302673 15 H 2.202196 2.562464 2.472480 3.510250 4.222910 16 H 2.185328 2.462736 3.100679 2.859556 3.345200 6 7 8 9 10 6 H 0.000000 7 C 3.293769 0.000000 8 H 4.135178 1.095719 0.000000 9 C 2.787025 1.341586 2.156895 0.000000 10 H 3.345177 2.156885 2.572754 1.095722 0.000000 11 C 2.178137 2.407809 3.446280 1.489766 2.239433 12 H 3.100546 2.758090 3.811029 2.149507 2.965897 13 H 2.471926 3.354262 4.303254 2.166464 2.437763 14 C 3.296572 1.489765 2.239466 2.407736 3.446205 15 H 4.163264 2.166488 2.437855 3.354218 4.303217 16 H 3.837014 2.149580 2.966029 2.758151 3.811177 11 12 13 14 15 11 C 0.000000 12 H 1.123722 0.000000 13 H 1.117529 1.807078 0.000000 14 C 2.666968 2.683387 3.779452 0.000000 15 H 3.779457 3.761296 4.887729 1.117521 0.000000 16 H 2.683195 2.226240 3.761152 1.123712 1.807087 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): 4.7426874 4.6393127 2.7499669 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 145.7893683210 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000383 0.000000 -0.000669 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) = -0.639524853759E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=3.64D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 37 RMS=6.05D-08 Max=3.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.55D-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 0.010333896 0.001480298 -0.006999913 2 1 0.000477307 0.000588562 -0.000385189 3 1 0.000177359 0.000807471 -0.000382326 4 6 0.010323620 -0.001474558 -0.006971523 5 1 0.000478537 -0.000586639 -0.000382322 6 1 0.000179028 -0.000813158 -0.000379054 7 6 -0.001736760 0.000001642 -0.000093787 8 1 0.001089720 -0.000297911 -0.002595501 9 6 -0.001718839 0.000003798 -0.000104637 10 1 0.001092292 0.000301611 -0.002597254 11 6 -0.009203447 -0.000784778 0.008486155 12 1 0.000033864 0.000888821 0.000544152 13 1 -0.001161518 -0.000084262 0.001405233 14 6 -0.009237299 0.000776286 0.008503371 15 1 -0.001163957 0.000082107 0.001407613 16 1 0.000036195 -0.000889290 0.000544981 ------------------------------------------------------------------- Cartesian Forces: Max 0.010333896 RMS 0.003721830 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 = 0.000009372 at pt 33 Maximum DWI gradient std dev = 0.010592231 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 = 0.24808 NET REACTION COORDINATE UP TO THIS POINT = 3.98949 # 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 -1.217536 -0.763570 0.124482 2 1 0 -2.064536 -1.149117 -0.498506 3 1 0 -1.378327 -1.138135 1.169106 4 6 0 -1.219879 0.760249 0.123844 5 1 0 -2.067448 1.142659 -0.500314 6 1 0 -1.382878 1.135199 1.167984 7 6 0 1.226007 -0.669006 0.302150 8 1 0 1.973853 -1.287943 0.810890 9 6 0 1.224034 0.672281 0.302382 10 1 0 1.970039 1.293217 0.811399 11 6 0 0.091599 1.336598 -0.402134 12 1 0 0.168534 1.134864 -1.505963 13 1 0 0.113914 2.446105 -0.262718 14 6 0 0.095242 -1.336300 -0.402243 15 1 0 0.120630 -2.445770 -0.263085 16 1 0 0.171196 -1.134085 -1.506044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119897 0.000000 3 H 1.121335 1.803312 0.000000 4 C 1.523820 2.178634 2.172911 0.000000 5 H 2.178630 2.291779 2.909274 1.119903 0.000000 6 H 2.172915 2.908600 2.273340 1.121332 1.803306 7 C 2.451818 3.420414 2.784645 2.838472 3.843556 8 H 3.306220 4.247632 3.374592 3.855781 4.894813 9 C 2.838059 3.843645 3.286503 2.452004 3.420443 10 H 3.855239 4.894757 4.153430 3.306413 4.247889 11 C 2.530190 3.291958 3.279296 1.526042 2.169962 12 H 2.860697 3.349349 3.836052 2.173545 2.451735 13 H 3.496383 4.210329 4.138077 2.184158 2.552208 14 C 1.526056 2.170010 2.163287 2.530184 3.291214 15 H 2.184192 2.551799 2.451112 3.496461 4.209607 16 H 2.173585 2.452316 3.091514 2.860092 3.347624 6 7 8 9 10 6 H 0.000000 7 C 3.288025 0.000000 8 H 4.155331 1.095981 0.000000 9 C 2.785597 1.341289 2.159465 0.000000 10 H 3.375526 2.159453 2.581163 1.095985 0.000000 11 C 2.163311 2.409428 3.450003 1.489990 2.236757 12 H 3.091419 2.764321 3.807490 2.144336 2.939501 13 H 2.450667 3.355554 4.307566 2.167523 2.434765 14 C 3.280055 1.489993 2.236786 2.409371 3.449950 15 H 4.139062 2.167543 2.434836 3.355518 4.307535 16 H 3.836043 2.144409 2.939631 2.764387 3.807647 11 12 13 14 15 11 C 0.000000 12 H 1.124746 0.000000 13 H 1.118455 1.807760 0.000000 14 C 2.672901 2.707439 3.785024 0.000000 15 H 3.785034 3.790512 4.891880 1.118451 0.000000 16 H 2.707255 2.268951 3.790370 1.124738 1.807767 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): 4.7609945 4.6803808 2.7535597 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 145.9774060991 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000545 -0.000001 -0.000815 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) = -0.789227586921E-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=4.99D-07 Max=3.71D-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 0.000379602 0.000956556 -0.002600491 2 1 0.000138354 0.000136655 -0.000391899 3 1 -0.000309169 0.000262820 -0.000223953 4 6 0.000392044 -0.000963895 -0.002591824 5 1 0.000139323 -0.000135891 -0.000389909 6 1 -0.000306887 -0.000266401 -0.000222912 7 6 0.000624456 -0.000259554 -0.001173377 8 1 0.000406269 0.000295227 -0.001506249 9 6 0.000637151 0.000269626 -0.001182482 10 1 0.000408954 -0.000294082 -0.001508685 11 6 -0.001011750 0.002909494 0.004429265 12 1 0.000112074 0.000974569 0.000364393 13 1 -0.000359274 0.000063466 0.001101399 14 6 -0.001007152 -0.002909941 0.004430166 15 1 -0.000359001 -0.000064354 0.001101942 16 1 0.000115006 -0.000974295 0.000364616 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430166 RMS 0.001356271 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 = 0.000002224 at pt 32 Maximum DWI gradient std dev = 0.033404202 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 = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22811 # 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 -1.218928 -0.762409 0.118139 2 1 0 -2.061015 -1.146711 -0.512869 3 1 0 -1.393279 -1.133322 1.162387 4 6 0 -1.221242 0.759065 0.117524 5 1 0 -2.063895 1.140282 -0.514609 6 1 0 -1.397754 1.130279 1.161298 7 6 0 1.228524 -0.668842 0.296888 8 1 0 1.995499 -1.285356 0.779272 9 6 0 1.226582 0.672143 0.297093 10 1 0 1.991759 1.290710 0.779713 11 6 0 0.089873 1.345336 -0.389923 12 1 0 0.171575 1.167776 -1.497817 13 1 0 0.107196 2.452061 -0.225399 14 6 0 0.093535 -1.345040 -0.390028 15 1 0 0.113945 -2.451747 -0.225762 16 1 0 0.174341 -1.166981 -1.497900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120254 0.000000 3 H 1.121797 1.803478 0.000000 4 C 1.521477 2.175913 2.168517 0.000000 5 H 2.175907 2.286996 2.903672 1.120259 0.000000 6 H 2.168508 2.903004 2.263605 1.121793 1.803471 7 C 2.455754 3.421276 2.799765 2.841205 3.843368 8 H 3.323118 4.259595 3.413753 3.868462 4.902706 9 C 2.840860 3.843509 3.297288 2.455940 3.421294 10 H 3.868009 4.902730 4.181011 3.323329 4.259839 11 C 2.532524 3.294197 3.279200 1.523233 2.167097 12 H 2.875836 3.363247 3.849741 2.171707 2.442290 13 H 3.494202 4.211287 4.127027 2.179124 2.553046 14 C 1.523238 2.167143 2.159962 2.532491 3.293455 15 H 2.179147 2.552645 2.436581 3.494265 4.210593 16 H 2.171741 2.442849 3.087992 2.875221 3.361550 6 7 8 9 10 6 H 0.000000 7 C 3.298693 0.000000 8 H 4.182750 1.095917 0.000000 9 C 2.800692 1.340986 2.157668 0.000000 10 H 3.414695 2.157658 2.576069 1.095921 0.000000 11 C 2.159992 2.413534 3.452386 1.489056 2.233428 12 H 3.087894 2.776918 3.811783 2.140186 2.918103 13 H 2.436167 3.357111 4.306198 2.166595 2.431165 14 C 3.279902 1.489060 2.233449 2.413495 3.452351 15 H 4.127963 2.166611 2.431215 3.357086 4.306176 16 H 3.849703 2.140259 2.918243 2.776974 3.811925 11 12 13 14 15 11 C 0.000000 12 H 1.125003 0.000000 13 H 1.119021 1.809027 0.000000 14 C 2.690379 2.747278 3.800693 0.000000 15 H 3.800707 3.836978 4.903813 1.119018 0.000000 16 H 2.747087 2.334759 3.836826 1.124995 1.809035 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): 4.7545176 4.6841173 2.7367274 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 145.9134412018 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000275 0.000000 -0.000304 Rot= 1.000000 0.000000 -0.000099 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) = -0.874153905443E-02 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=4.92D-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 -0.000686417 0.000067549 -0.001651011 2 1 0.000111055 0.000047237 -0.000346243 3 1 -0.000407538 0.000082679 -0.000221793 4 6 -0.000679115 -0.000074071 -0.001644808 5 1 0.000111524 -0.000046330 -0.000344666 6 1 -0.000405619 -0.000085064 -0.000220911 7 6 0.001092253 -0.000122503 -0.001662971 8 1 0.000229303 0.000238509 -0.000740827 9 6 0.001099357 0.000130452 -0.001670422 10 1 0.000230594 -0.000238026 -0.000742976 11 6 -0.000287212 0.002616182 0.003403683 12 1 0.000032701 0.000864067 0.000360160 13 1 -0.000097876 -0.000061888 0.000858956 14 6 -0.000280959 -0.002616511 0.003404772 15 1 -0.000097626 0.000061422 0.000858927 16 1 0.000035574 -0.000863705 0.000360129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404772 RMS 0.001086660 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 = 0.000000947 at pt 46 Maximum DWI gradient std dev = 0.031909252 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 = 0.24685 NET REACTION COORDINATE UP TO THIS POINT = 4.47497 # 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 -1.221680 -0.762104 0.112303 2 1 0 -2.056957 -1.144910 -0.529217 3 1 0 -1.412186 -1.130910 1.154722 4 6 0 -1.223970 0.758739 0.111711 5 1 0 -2.059812 1.138517 -0.530880 6 1 0 -1.416581 1.127763 1.153663 7 6 0 1.232278 -0.668615 0.290148 8 1 0 2.012646 -1.281565 0.755675 9 6 0 1.230357 0.671939 0.290326 10 1 0 2.008963 1.286983 0.756049 11 6 0 0.088821 1.354415 -0.377353 12 1 0 0.172804 1.203246 -1.489119 13 1 0 0.103684 2.457388 -0.186444 14 6 0 0.092508 -1.354122 -0.377453 15 1 0 0.110465 -2.457091 -0.186811 16 1 0 0.175689 -1.202433 -1.489201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120614 0.000000 3 H 1.122029 1.803213 0.000000 4 C 1.520844 2.174520 2.166581 0.000000 5 H 2.174514 2.283430 2.900169 1.120619 0.000000 6 H 2.166567 2.899519 2.258678 1.122026 1.803205 7 C 2.462169 3.423051 2.820353 2.846460 3.844174 8 H 3.338358 4.269811 3.451291 3.879847 4.908863 9 C 2.846166 3.844350 3.313681 2.462348 3.423053 10 H 3.879462 4.908943 4.208255 3.338573 4.270031 11 C 2.537091 3.297583 3.282852 1.522312 2.164904 12 H 2.893396 3.377438 3.866572 2.170535 2.430430 13 H 3.494419 4.214548 4.119766 2.176458 2.557103 14 C 1.522313 2.164948 2.159048 2.537041 3.296857 15 H 2.176479 2.556712 2.424238 3.494480 4.213892 16 H 2.170564 2.430964 3.084930 2.892777 3.375780 6 7 8 9 10 6 H 0.000000 7 C 3.314979 0.000000 8 H 4.209852 1.096083 0.000000 9 C 2.821242 1.340556 2.155158 0.000000 10 H 3.452216 2.155150 2.568551 1.096086 0.000000 11 C 2.159077 2.417789 3.454453 1.488178 2.230716 12 H 3.084824 2.791441 3.820786 2.137084 2.901598 13 H 2.423839 3.357493 4.302498 2.164377 2.426567 14 C 3.283507 1.488182 2.230734 2.417758 3.454427 15 H 4.120670 2.164393 2.426609 3.357476 4.302484 16 H 3.866506 2.137153 2.901748 2.791471 3.820894 11 12 13 14 15 11 C 0.000000 12 H 1.125135 0.000000 13 H 1.119471 1.809589 0.000000 14 C 2.708539 2.789692 3.816309 0.000000 15 H 3.816327 3.885609 4.914483 1.119468 0.000000 16 H 2.789485 2.405681 3.885441 1.125127 1.809596 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): 4.7438147 4.6810300 2.7170475 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 145.8074120289 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000004 0.000000 0.000013 Rot= 1.000000 -0.000001 0.000108 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941135603389E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.45D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-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 -0.000586486 -0.000011315 -0.001235470 2 1 0.000119716 0.000046367 -0.000271038 3 1 -0.000338634 0.000056115 -0.000215749 4 6 -0.000581744 0.000007205 -0.001230420 5 1 0.000119803 -0.000045424 -0.000269764 6 1 -0.000337110 -0.000057858 -0.000214788 7 6 0.000851917 -0.000064469 -0.001504041 8 1 0.000185283 0.000134630 -0.000468690 9 6 0.000855774 0.000069536 -0.001509815 10 1 0.000185960 -0.000134176 -0.000470152 11 6 -0.000184339 0.002028420 0.002664903 12 1 0.000001197 0.000712579 0.000353975 13 1 -0.000058052 -0.000129271 0.000675422 14 6 -0.000178796 -0.002028777 0.002666329 15 1 -0.000058173 0.000128805 0.000675451 16 1 0.000003684 -0.000712366 0.000353847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666329 RMS 0.000860108 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 = 0.031305780 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.72435 # 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 -1.224367 -0.761857 0.106558 2 1 0 -2.052371 -1.142991 -0.545892 3 1 0 -1.431491 -1.128888 1.146622 4 6 0 -1.226637 0.758476 0.105990 5 1 0 -2.055209 1.136639 -0.547475 6 1 0 -1.435807 1.125640 1.145595 7 6 0 1.236043 -0.668379 0.283035 8 1 0 2.028106 -1.277911 0.733893 9 6 0 1.234139 0.671722 0.283186 10 1 0 2.024468 1.283387 0.734207 11 6 0 0.087840 1.363382 -0.364705 12 1 0 0.173492 1.240014 -1.479868 13 1 0 0.100566 2.461801 -0.146682 14 6 0 0.091554 -1.363092 -0.364798 15 1 0 0.107373 -2.461521 -0.147049 16 1 0 0.176504 -1.239189 -1.479949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120957 0.000000 3 H 1.122206 1.802857 0.000000 4 C 1.520335 2.173100 2.164954 0.000000 5 H 2.173095 2.279632 2.896825 1.120961 0.000000 6 H 2.164936 2.896199 2.254533 1.122203 1.802849 7 C 2.468502 3.424331 2.841406 2.851675 3.844499 8 H 3.352379 4.278592 3.487315 3.890307 4.913799 9 C 2.851420 3.844698 3.330661 2.468672 3.424317 10 H 3.889973 4.913917 4.234715 3.352591 4.278785 11 C 2.541774 3.300794 3.286927 1.521616 2.162748 12 H 2.911743 3.391975 3.884086 2.169605 2.418089 13 H 3.494502 4.217704 4.112527 2.174080 2.562041 14 C 1.521614 2.162788 2.158450 2.541716 3.300093 15 H 2.174099 2.561658 2.411970 3.494566 4.217090 16 H 2.169629 2.418594 3.081670 2.911129 3.390370 6 7 8 9 10 6 H 0.000000 7 C 3.331861 0.000000 8 H 4.236184 1.096434 0.000000 9 C 2.842253 1.340103 2.152811 0.000000 10 H 3.488212 2.152803 2.561301 1.096437 0.000000 11 C 2.158478 2.421980 3.456585 1.487332 2.228123 12 H 3.081555 2.806921 3.831486 2.134546 2.886195 13 H 2.411586 3.357378 4.298403 2.161979 2.421987 14 C 3.287538 1.487336 2.228141 2.421952 3.456562 15 H 4.113400 2.161996 2.422025 3.357367 4.298395 16 H 3.883999 2.134610 2.886352 2.806923 3.831560 11 12 13 14 15 11 C 0.000000 12 H 1.125232 0.000000 13 H 1.119919 1.809825 0.000000 14 C 2.726477 2.833065 3.831117 0.000000 15 H 3.831141 3.934735 4.923326 1.119916 0.000000 16 H 2.832845 2.479205 3.934551 1.125224 1.809833 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): 4.7322793 4.6779215 2.6978353 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 145.7001057023 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000067 0.000000 0.000116 Rot= 1.000000 -0.000001 0.000154 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993623074012E-02 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=1.49D-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=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.37D-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 -0.000407627 -0.000033788 -0.000942655 2 1 0.000109860 0.000040068 -0.000195435 3 1 -0.000250347 0.000046971 -0.000191013 4 6 -0.000404545 0.000031315 -0.000938642 5 1 0.000109726 -0.000039203 -0.000194498 6 1 -0.000249188 -0.000048181 -0.000190081 7 6 0.000597950 -0.000067507 -0.001197504 8 1 0.000119096 0.000100184 -0.000350825 9 6 0.000599982 0.000070813 -0.001201523 10 1 0.000119461 -0.000099904 -0.000351801 11 6 -0.000127294 0.001564114 0.002020022 12 1 -0.000006764 0.000571051 0.000346571 13 1 -0.000041196 -0.000176449 0.000509736 14 6 -0.000122803 -0.001564554 0.002021318 15 1 -0.000041577 0.000176096 0.000509862 16 1 -0.000004732 -0.000571026 0.000346467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021318 RMS 0.000659488 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 = 0.041461870 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.97382 # 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 -1.226793 -0.761631 0.100817 2 1 0 -2.047496 -1.141095 -0.562281 3 1 0 -1.450274 -1.126865 1.138317 4 6 0 -1.229044 0.758239 0.100275 5 1 0 -2.050321 1.134787 -0.563782 6 1 0 -1.454512 1.123523 1.137324 7 6 0 1.239533 -0.668145 0.275813 8 1 0 2.042538 -1.274349 0.712512 9 6 0 1.237640 0.671506 0.275942 10 1 0 2.038934 1.279879 0.712774 11 6 0 0.086892 1.372308 -0.352085 12 1 0 0.174094 1.277818 -1.470020 13 1 0 0.097581 2.465366 -0.106481 14 6 0 0.090634 -1.372022 -0.352170 15 1 0 0.104408 -2.465104 -0.106841 16 1 0 0.177236 -1.276989 -1.470100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121270 0.000000 3 H 1.122383 1.802473 0.000000 4 C 1.519872 2.171708 2.163352 0.000000 5 H 2.171703 2.275884 2.893487 1.121274 0.000000 6 H 2.163333 2.892885 2.250392 1.122381 1.802464 7 C 2.474293 3.425002 2.861712 2.856442 3.844298 8 H 3.365349 4.286167 3.521760 3.899936 4.917760 9 C 2.856218 3.844510 3.347045 2.474452 3.424975 10 H 3.899644 4.917905 4.260055 3.365553 4.286333 11 C 2.546485 3.304087 3.290903 1.520986 2.160767 12 H 2.930762 3.407432 3.901857 2.169005 2.406189 13 H 3.494345 4.220861 4.104814 2.171857 2.567693 14 C 1.520982 2.160803 2.157788 2.546423 3.303416 15 H 2.171874 2.567316 2.399654 3.494415 4.220292 16 H 2.169026 2.406665 3.078175 2.930163 3.405890 6 7 8 9 10 6 H 0.000000 7 C 3.348157 0.000000 8 H 4.261410 1.096816 0.000000 9 C 2.862514 1.339652 2.150536 0.000000 10 H 3.522620 2.150529 2.554230 1.096819 0.000000 11 C 2.157814 2.426167 3.458715 1.486527 2.225519 12 H 3.078053 2.823096 3.842927 2.132400 2.870927 13 H 2.399289 3.356948 4.294075 2.159611 2.417729 14 C 3.291476 1.486532 2.225538 2.426140 3.458693 15 H 4.105657 2.159628 2.417765 3.356942 4.294072 16 H 3.901759 2.132458 2.871089 2.823074 3.842971 11 12 13 14 15 11 C 0.000000 12 H 1.125305 0.000000 13 H 1.120362 1.809797 0.000000 14 C 2.744333 2.877187 3.845252 0.000000 15 H 3.845280 3.984040 4.930475 1.120359 0.000000 16 H 2.876959 2.554809 3.983845 1.125299 1.809805 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): 4.7198137 4.6759122 2.6794216 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 145.5957594409 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000074 0.000000 0.000179 Rot= 1.000000 -0.000001 0.000160 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103341914978E-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=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256616 -0.000049769 -0.000701702 2 1 0.000094724 0.000032243 -0.000132763 3 1 -0.000173768 0.000039653 -0.000162312 4 6 -0.000254673 0.000048291 -0.000698720 5 1 0.000094488 -0.000031514 -0.000132143 6 1 -0.000172935 -0.000040445 -0.000161479 7 6 0.000391336 -0.000078411 -0.000909297 8 1 0.000060012 0.000081395 -0.000266373 9 6 0.000392320 0.000080565 -0.000911831 10 1 0.000060209 -0.000081283 -0.000267000 11 6 -0.000080266 0.001182023 0.001469355 12 1 -0.000011308 0.000441435 0.000338233 13 1 -0.000028182 -0.000210059 0.000363648 14 6 -0.000076871 -0.001182452 0.001470358 15 1 -0.000028731 0.000209871 0.000363814 16 1 -0.000009737 -0.000441544 0.000338213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470358 RMS 0.000490098 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 = 0.057113731 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.22329 # 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 -1.228945 -0.761431 0.095064 2 1 0 -2.042377 -1.139253 -0.578336 3 1 0 -1.468446 -1.124789 1.129850 4 6 0 -1.231182 0.758031 0.094545 5 1 0 -2.045194 1.132990 -0.579759 6 1 0 -1.472612 1.121359 1.128892 7 6 0 1.242719 -0.667917 0.268516 8 1 0 2.056087 -1.270847 0.691313 9 6 0 1.240834 0.671293 0.268625 10 1 0 2.052510 1.276427 0.691534 11 6 0 0.085973 1.381203 -0.339492 12 1 0 0.174656 1.316491 -1.459490 13 1 0 0.094718 2.468074 -0.065948 14 6 0 0.089744 -1.380922 -0.339570 15 1 0 0.101560 -2.467829 -0.066296 16 1 0 0.177932 -1.315665 -1.459569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121557 0.000000 3 H 1.122574 1.802084 0.000000 4 C 1.519464 2.170367 2.161749 0.000000 5 H 2.170364 2.272245 2.890150 1.121560 0.000000 6 H 2.161729 2.889572 2.246152 1.122572 1.802074 7 C 2.479506 3.425080 2.881153 2.860730 3.843593 8 H 3.377345 4.292638 3.554713 3.908787 4.920830 9 C 2.860530 3.843813 3.362710 2.479655 3.425040 10 H 3.908528 4.920994 4.284284 3.377538 4.292778 11 C 2.551221 3.307510 3.294721 1.520404 2.158984 12 H 2.950338 3.423792 3.919734 2.168706 2.394856 13 H 3.493954 4.224042 4.096594 2.169796 2.574039 14 C 1.520400 2.159017 2.157024 2.551160 3.306872 15 H 2.169810 2.573668 2.387350 3.494030 4.223517 16 H 2.168723 2.395300 3.074424 2.949760 3.422319 6 7 8 9 10 6 H 0.000000 7 C 3.363744 0.000000 8 H 4.285539 1.097202 0.000000 9 C 2.881910 1.339211 2.148304 0.000000 10 H 3.555532 2.148297 2.547276 1.097204 0.000000 11 C 2.157048 2.430355 3.460821 1.485760 2.222894 12 H 3.074295 2.839830 3.854875 2.130586 2.855669 13 H 2.387008 3.356220 4.289516 2.157301 2.413867 14 C 3.295261 1.485764 2.222914 2.430328 3.460799 15 H 4.097409 2.157319 2.413900 3.356219 4.289518 16 H 3.919631 2.130640 2.855831 2.839792 3.854897 11 12 13 14 15 11 C 0.000000 12 H 1.125365 0.000000 13 H 1.120800 1.809556 0.000000 14 C 2.762127 2.921895 3.858713 0.000000 15 H 3.858747 4.033288 4.935908 1.120797 0.000000 16 H 2.921665 2.632158 4.033086 1.125359 1.809565 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): 4.7064592 4.6750984 2.6618030 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 145.4947982302 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000072 0.000000 0.000235 Rot= 1.000000 -0.000001 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106238602239E-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=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.50D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-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=3.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144281 -0.000062050 -0.000497332 2 1 0.000080127 0.000025570 -0.000081999 3 1 -0.000111885 0.000032866 -0.000136275 4 6 -0.000143154 0.000061159 -0.000495360 5 1 0.000079859 -0.000024992 -0.000081660 6 1 -0.000111334 -0.000033332 -0.000135578 7 6 0.000235007 -0.000088849 -0.000658674 8 1 0.000013448 0.000066782 -0.000197151 9 6 0.000235396 0.000090180 -0.000660126 10 1 0.000013554 -0.000066803 -0.000197529 11 6 -0.000041989 0.000855078 0.001005034 12 1 -0.000015305 0.000322437 0.000329883 13 1 -0.000017505 -0.000235228 0.000235488 14 6 -0.000039610 -0.000855402 0.001005695 15 1 -0.000018163 0.000235191 0.000235635 16 1 -0.000014165 -0.000322606 0.000329948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005695 RMS 0.000349188 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 = 0.081880129 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.47277 # 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 -1.230872 -0.761255 0.089291 2 1 0 -2.037006 -1.137459 -0.594159 3 1 0 -1.486143 -1.122686 1.121194 4 6 0 -1.233095 0.757848 0.088794 5 1 0 -2.039815 1.131239 -0.595511 6 1 0 -1.490243 1.119175 1.120266 7 6 0 1.245652 -0.667696 0.261140 8 1 0 2.068888 -1.267423 0.670169 9 6 0 1.243774 0.671084 0.261234 10 1 0 2.065332 1.273048 0.670358 11 6 0 0.085080 1.389998 -0.326894 12 1 0 0.175161 1.355740 -1.448179 13 1 0 0.091983 2.469851 -0.025197 14 6 0 0.088878 -1.389722 -0.326965 15 1 0 0.098836 -2.469622 -0.025531 16 1 0 0.178567 -1.354920 -1.448258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121822 0.000000 3 H 1.122773 1.801694 0.000000 4 C 1.519105 2.169075 2.160160 0.000000 5 H 2.169073 2.268701 2.886834 1.121825 0.000000 6 H 2.160139 2.886278 2.241865 1.122772 1.801685 7 C 2.484241 3.424625 2.899899 2.864623 3.842436 8 H 3.388516 4.298114 3.586450 3.916990 4.923106 9 C 2.864443 3.842661 3.377809 2.484380 3.424575 10 H 3.916758 4.923285 4.307642 3.388698 4.298229 11 C 2.555940 3.311000 3.298376 1.519867 2.157381 12 H 2.970254 3.440796 3.937538 2.168627 2.384022 13 H 3.493293 4.227174 4.087911 2.167897 2.581027 14 C 1.519862 2.157409 2.156192 2.555881 3.310393 15 H 2.167908 2.580662 2.375158 3.493376 4.226691 16 H 2.168643 2.384437 3.070387 2.969698 3.439387 6 7 8 9 10 6 H 0.000000 7 C 3.378775 0.000000 8 H 4.308810 1.097586 0.000000 9 C 2.900615 1.338781 2.146124 0.000000 10 H 3.587229 2.146118 2.540473 1.097589 0.000000 11 C 2.156214 2.434505 3.462877 1.485026 2.220268 12 H 3.070251 2.856924 3.867116 2.129033 2.840384 13 H 2.374837 3.355166 4.284729 2.155047 2.410444 14 C 3.298888 1.485030 2.220287 2.434479 3.462856 15 H 4.088702 2.155065 2.410475 3.355168 4.284735 16 H 3.937434 2.129082 2.840546 2.856873 3.867122 11 12 13 14 15 11 C 0.000000 12 H 1.125419 0.000000 13 H 1.121228 1.809154 0.000000 14 C 2.779723 2.966838 3.871354 0.000000 15 H 3.871392 4.082052 4.939478 1.121225 0.000000 16 H 2.966609 2.710662 4.081847 1.125413 1.809163 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): 4.6925660 4.6752141 2.6449415 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 145.3974232132 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000070 0.000000 0.000280 Rot= 1.000000 0.000000 0.000163 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108213372617E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-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=4.68D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.40D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.68D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064659 -0.000071288 -0.000322880 2 1 0.000067205 0.000020247 -0.000040323 3 1 -0.000062156 0.000026763 -0.000113997 4 6 -0.000064151 0.000070761 -0.000321856 5 1 0.000066963 -0.000019823 -0.000040219 6 1 -0.000061846 -0.000026980 -0.000113471 7 6 0.000120002 -0.000097957 -0.000441731 8 1 -0.000022797 0.000054840 -0.000139646 9 6 0.000120038 0.000098676 -0.000442439 10 1 -0.000022734 -0.000054965 -0.000139858 11 6 -0.000011193 0.000574270 0.000614548 12 1 -0.000018716 0.000213809 0.000319716 13 1 -0.000008783 -0.000252455 0.000123690 14 6 -0.000009697 -0.000574429 0.000614864 15 1 -0.000009510 0.000252509 0.000123786 16 1 -0.000017964 -0.000213978 0.000319817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614864 RMS 0.000234080 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 = 0.124446778 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.72225 # 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 -1.232635 -0.761100 0.083491 2 1 0 -2.031359 -1.135710 -0.609871 3 1 0 -1.503539 -1.120593 1.112303 4 6 0 -1.234848 0.757687 0.083009 5 1 0 -2.034157 1.129524 -0.611176 6 1 0 -1.507592 1.117011 1.111392 7 6 0 1.248406 -0.667481 0.253682 8 1 0 2.081082 -1.264107 0.648926 9 6 0 1.246533 0.670881 0.253764 10 1 0 2.077544 1.269774 0.649091 11 6 0 0.084205 1.398602 -0.314247 12 1 0 0.175586 1.395237 -1.435999 13 1 0 0.089380 2.470616 0.015666 14 6 0 0.088030 -1.398331 -0.314312 15 1 0 0.096241 -2.470403 0.015340 16 1 0 0.179118 -1.394418 -1.436081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122071 0.000000 3 H 1.122977 1.801306 0.000000 4 C 1.518789 2.167825 2.158606 0.000000 5 H 2.167824 2.265236 2.883568 1.122074 0.000000 6 H 2.158584 2.883024 2.237608 1.122976 1.801297 7 C 2.488633 3.423714 2.918175 2.868238 3.840889 8 H 3.399037 4.302700 3.617295 3.924705 4.924685 9 C 2.868072 3.841121 3.392546 2.488764 3.423653 10 H 3.924492 4.924878 4.330425 3.399210 4.302793 11 C 2.560582 3.314475 3.301866 1.519370 2.155929 12 H 2.990272 3.458147 3.955085 2.168681 2.373583 13 H 3.492322 4.230179 4.078821 2.166158 2.588603 14 C 1.519364 2.155953 2.155334 2.560525 3.313889 15 H 2.166165 2.588238 2.363178 3.492412 4.229727 16 H 2.168695 2.373976 3.066036 2.989731 3.456781 6 7 8 9 10 6 H 0.000000 7 C 3.393465 0.000000 8 H 4.331533 1.097966 0.000000 9 C 2.918863 1.338363 2.144016 0.000000 10 H 3.618046 2.144009 2.533884 1.097969 0.000000 11 C 2.155356 2.438567 3.464858 1.484325 2.217660 12 H 3.065893 2.874155 3.879425 2.127656 2.825028 13 H 2.362875 3.353751 4.279726 2.152845 2.407498 14 C 3.302361 1.484329 2.217679 2.438541 3.464838 15 H 4.079602 2.152863 2.407525 3.353757 4.279735 16 H 3.954983 2.127702 2.825191 2.874094 3.879418 11 12 13 14 15 11 C 0.000000 12 H 1.125473 0.000000 13 H 1.121642 1.808647 0.000000 14 C 2.796937 3.011622 3.882994 0.000000 15 H 3.883037 4.129873 4.941024 1.121640 0.000000 16 H 3.011393 2.789657 4.129663 1.125468 1.808656 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): 4.6785698 4.6758916 2.6287948 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 145.3037837240 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = -0.109401755741E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-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=3.65D-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 -0.000007769 -0.000078239 -0.000172600 2 1 0.000055898 0.000016069 -0.000005150 3 1 -0.000021326 0.000021537 -0.000095029 4 6 -0.000007743 0.000078019 -0.000172455 5 1 0.000055767 -0.000015808 -0.000005199 6 1 -0.000021203 -0.000021576 -0.000094757 7 6 0.000034131 -0.000105924 -0.000252707 8 1 -0.000051827 0.000045385 -0.000091111 9 6 0.000033943 0.000106187 -0.000252911 10 1 -0.000051782 -0.000045593 -0.000091207 11 6 0.000013854 0.000337297 0.000283455 12 1 -0.000021405 0.000116258 0.000306557 13 1 -0.000001717 -0.000262287 0.000026509 14 6 0.000014642 -0.000337247 0.000283467 15 1 -0.000002477 0.000262311 0.000026561 16 1 -0.000020986 -0.000116388 0.000306578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337297 RMS 0.000145832 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 = 0.210025549 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 5.97175 # 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 -1.234280 -0.760962 0.077676 2 1 0 -2.025422 -1.134017 -0.625526 3 1 0 -1.520742 -1.118523 1.103162 4 6 0 -1.236494 0.757544 0.077168 5 1 0 -2.028178 1.127818 -0.626899 6 1 0 -1.524837 1.114919 1.102191 7 6 0 1.251038 -0.667275 0.246130 8 1 0 2.092771 -1.260931 0.627454 9 6 0 1.249167 0.670679 0.246214 10 1 0 2.089246 1.266625 0.627622 11 6 0 0.083345 1.406949 -0.301506 12 1 0 0.175925 1.434732 -1.422884 13 1 0 0.086910 2.470310 0.056583 14 6 0 0.087192 -1.406677 -0.301584 15 1 0 0.093778 -2.470117 0.056217 16 1 0 0.179552 -1.433876 -1.422987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122305 0.000000 3 H 1.123179 1.800918 0.000000 4 C 1.518508 2.166607 2.157102 0.000000 5 H 2.166608 2.261837 2.880391 1.122308 0.000000 6 H 2.157078 2.879810 2.233446 1.123180 1.800909 7 C 2.492781 3.422400 2.936136 2.871667 3.838984 8 H 3.409031 4.306458 3.647472 3.932056 4.925621 9 C 2.871500 3.839244 3.407051 2.492917 3.422323 10 H 3.931841 4.925845 4.352824 3.409210 4.306538 11 C 2.565103 3.317890 3.305177 1.518913 2.154605 12 H 3.010221 3.475655 3.972240 2.168794 2.363442 13 H 3.491004 4.233012 4.069348 2.164576 2.596734 14 C 1.518905 2.154627 2.154482 2.565044 3.317271 15 H 2.164580 2.596333 2.351504 3.491111 4.232550 16 H 2.168807 2.363846 3.061352 3.009647 3.474206 6 7 8 9 10 6 H 0.000000 7 C 3.408011 0.000000 8 H 4.353978 1.098340 0.000000 9 C 2.936860 1.337956 2.141992 0.000000 10 H 3.648264 2.141985 2.527558 1.098342 0.000000 11 C 2.154507 2.442502 3.466748 1.483655 2.215086 12 H 3.061189 2.891350 3.891630 2.126385 2.809561 13 H 2.351194 3.351949 4.274521 2.150691 2.405056 14 C 3.305702 1.483658 2.215108 2.442474 3.466726 15 H 4.070191 2.150711 2.405082 3.351958 4.274534 16 H 3.972131 2.126431 2.809738 2.891274 3.891611 11 12 13 14 15 11 C 0.000000 12 H 1.125536 0.000000 13 H 1.122042 1.808084 0.000000 14 C 2.813629 3.055944 3.893496 0.000000 15 H 3.893548 4.176402 4.940432 1.122038 0.000000 16 H 3.055694 2.868610 4.176169 1.125529 1.808092 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): 4.6768486 4.6648005 2.6133325 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 145.2139921751 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = -0.109916605786E-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=1.51D-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 0.000034196 -0.000083291 -0.000041817 2 1 0.000045625 0.000012711 0.000025140 3 1 0.000013022 0.000017136 -0.000078325 4 6 0.000033799 0.000083833 -0.000042535 5 1 0.000046058 -0.000012753 0.000025301 6 1 0.000013133 -0.000017190 -0.000078876 7 6 -0.000032114 -0.000112898 -0.000086570 8 1 -0.000075593 0.000038068 -0.000049210 9 6 -0.000032522 0.000112849 -0.000086509 10 1 -0.000075504 -0.000038287 -0.000049198 11 6 0.000034440 0.000141457 -0.000001054 12 1 -0.000023408 0.000030077 0.000290798 13 1 0.000003937 -0.000266211 -0.000058139 14 6 0.000034938 -0.000141010 -0.000001187 15 1 0.000003211 0.000265665 -0.000057972 16 1 -0.000023220 -0.000030155 0.000290153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290798 RMS 0.000098193 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 = 0.446954235 at pt 178 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 = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 6.22128 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 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 -1.496785 -0.686574 0.254931 2 1 0 -2.014111 -1.248162 -0.537365 3 1 0 -1.313505 -1.245567 1.184144 4 6 0 -1.498807 0.682593 0.253902 5 1 0 -2.017873 1.241375 -0.539240 6 1 0 -1.317529 1.243505 1.182373 7 6 0 1.227833 -0.702074 0.280556 8 1 0 1.812339 -1.217729 1.059711 9 6 0 1.225690 0.705297 0.280915 10 1 0 1.808140 1.222357 1.060678 11 6 0 0.371707 1.419437 -0.520317 12 1 0 0.047857 1.043627 -1.503091 13 1 0 0.246201 2.501300 -0.376344 14 6 0 0.375723 -1.418418 -0.520657 15 1 0 0.253218 -2.500650 -0.376963 16 1 0 0.050048 -1.043160 -1.503141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100337 0.000000 3 H 1.099774 1.858615 0.000000 4 C 1.369168 2.149292 2.148834 0.000000 5 H 2.149238 2.489540 3.106617 1.100337 0.000000 6 H 2.148834 3.106627 2.489076 1.099793 1.858612 7 C 2.724782 3.387833 2.751410 3.058198 3.870874 8 H 3.446752 4.146481 3.128444 3.901825 4.824351 9 C 3.057752 3.870646 3.327042 2.724726 3.388324 10 H 3.900740 4.823568 3.981276 3.446466 4.147104 11 C 2.920197 3.578897 3.584323 2.154339 2.396280 12 H 2.910352 3.230578 3.783510 2.368446 2.288089 13 H 3.687688 4.381028 4.348197 2.598068 2.596147 14 C 2.154859 2.395950 2.406183 2.920283 3.578288 15 H 2.598591 2.595234 2.543012 3.687901 4.380290 16 H 2.368684 2.288122 3.020224 2.909360 3.228700 6 7 8 9 10 6 H 0.000000 7 C 3.328276 0.000000 8 H 3.983566 1.102103 0.000000 9 C 2.751411 1.407372 2.156086 0.000000 10 H 3.128108 2.156103 2.440089 1.102102 0.000000 11 C 2.404917 2.423872 3.395077 1.371588 2.145163 12 H 3.019263 2.760654 3.846438 2.164356 3.115036 13 H 2.541042 3.414194 4.283249 2.148724 2.477979 14 C 3.585143 1.371562 2.145159 2.423866 3.395015 15 H 4.349422 2.148739 2.478059 3.414176 4.283150 16 H 3.783001 2.164508 3.115182 2.760814 3.846638 11 12 13 14 15 11 C 0.000000 12 H 1.100889 0.000000 13 H 1.098594 1.853028 0.000000 14 C 2.837857 2.671018 3.924512 0.000000 15 H 3.924496 3.724545 5.001955 1.098581 0.000000 16 H 2.670916 2.086788 3.724426 1.100981 1.853060 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): 4.3618987 3.8232184 2.4376214 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 142.0953838566 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.001258 -0.000001 0.003352 Rot= 0.999997 0.000006 -0.002379 0.000002 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) = 0.110704264761 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=1.00D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.74D-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=9.65D-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 -0.010487460 0.002904411 0.004168221 2 1 0.000638583 -0.000030225 -0.000063218 3 1 0.000566849 -0.000031606 -0.000431459 4 6 -0.010515650 -0.002939211 0.004217737 5 1 0.000651359 0.000036242 -0.000072019 6 1 0.000542315 0.000025327 -0.000420254 7 6 -0.000554957 -0.002698351 -0.000918659 8 1 -0.000330151 0.000181002 0.000321288 9 6 -0.000569480 0.002703243 -0.000924184 10 1 -0.000315513 -0.000185684 0.000310760 11 6 0.010469161 0.003562063 -0.003620979 12 1 -0.000619136 -0.000090909 0.000729688 13 1 0.000349467 0.000171866 -0.000218131 14 6 0.010407439 -0.003506842 -0.003651724 15 1 0.000360509 -0.000174474 -0.000219113 16 1 -0.000593336 0.000073147 0.000792046 ------------------------------------------------------------------- Cartesian Forces: Max 0.010515650 RMS 0.003426882 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 = 0.000017825 at pt 1 Maximum DWI gradient std dev = 0.029588908 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 0.24943 # 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 -1.512888 -0.681265 0.261297 2 1 0 -2.005049 -1.250809 -0.540903 3 1 0 -1.303217 -1.248208 1.179781 4 6 0 -1.514955 0.677227 0.260340 5 1 0 -2.008678 1.244084 -0.542815 6 1 0 -1.307534 1.246077 1.178161 7 6 0 1.226786 -0.706415 0.278952 8 1 0 1.807144 -1.215010 1.065987 9 6 0 1.224642 0.709639 0.279290 10 1 0 1.803144 1.219606 1.066800 11 6 0 0.388133 1.424885 -0.525357 12 1 0 0.035545 1.040683 -1.494506 13 1 0 0.253428 2.505194 -0.380504 14 6 0 0.392100 -1.423804 -0.525668 15 1 0 0.260555 -2.504540 -0.381132 16 1 0 0.037830 -1.040247 -1.494449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100059 0.000000 3 H 1.099544 1.858314 0.000000 4 C 1.358494 2.144646 2.144179 0.000000 5 H 2.144615 2.494896 3.110712 1.100067 0.000000 6 H 2.144168 3.110651 2.494288 1.099549 1.858323 7 C 2.739846 3.378355 2.739698 3.071149 3.866261 8 H 3.457603 4.137172 3.112619 3.907169 4.816211 9 C 3.070669 3.866132 3.321764 2.739855 3.378735 10 H 3.906176 4.815599 3.968922 3.457504 4.137807 11 C 2.944244 3.589833 3.593547 2.190447 2.403685 12 H 2.906131 3.213148 3.766048 2.369734 2.264053 13 H 3.699365 4.385659 4.352661 2.622846 2.594969 14 C 2.190812 2.403432 2.411118 2.944317 3.589102 15 H 2.623385 2.594288 2.541694 3.699672 4.384945 16 H 2.369861 2.264275 2.998860 2.905193 3.211226 6 7 8 9 10 6 H 0.000000 7 C 3.323188 0.000000 8 H 3.971241 1.102228 0.000000 9 C 2.740010 1.416056 2.159276 0.000000 10 H 3.112784 2.159270 2.434619 1.102226 0.000000 11 C 2.410235 2.427486 3.393377 1.363371 2.139943 12 H 2.998200 2.759812 3.844846 2.160994 3.117163 13 H 2.539964 3.420050 4.283257 2.145368 2.479727 14 C 3.594448 1.363364 2.139932 2.427481 3.393319 15 H 4.354013 2.145359 2.479713 3.420025 4.283147 16 H 3.765651 2.161021 3.117185 2.759850 3.844901 11 12 13 14 15 11 C 0.000000 12 H 1.100536 0.000000 13 H 1.098270 1.852907 0.000000 14 C 2.848691 2.671980 3.934123 0.000000 15 H 3.934140 3.722747 5.009739 1.098265 0.000000 16 H 2.671839 2.080932 3.722567 1.100527 1.852899 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): 4.3433050 3.7832385 2.4181992 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 141.9505519849 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000374 -0.000001 0.000119 Rot= 1.000000 0.000000 0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108374722979 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.96D-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=3.37D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.62D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.45D-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 -0.016605817 0.003956811 0.006599833 2 1 0.000738080 -0.000117462 -0.000129903 3 1 0.000730612 -0.000094568 -0.000486559 4 6 -0.016630738 -0.004013198 0.006619896 5 1 0.000738095 0.000118245 -0.000125757 6 1 0.000728132 0.000096259 -0.000480505 7 6 -0.000561827 -0.003600391 -0.001170020 8 1 -0.000430451 0.000256450 0.000494147 9 6 -0.000559476 0.003599145 -0.001182887 10 1 -0.000425036 -0.000257331 0.000490714 11 6 0.016277920 0.005915042 -0.005809398 12 1 -0.000877124 -0.000110242 0.000911262 13 1 0.000743488 0.000371310 -0.000421822 14 6 0.016265674 -0.005858717 -0.005796485 15 1 0.000745015 -0.000369571 -0.000422256 16 1 -0.000876549 0.000108218 0.000909741 ------------------------------------------------------------------- Cartesian Forces: Max 0.016630738 RMS 0.005353417 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 = 0.000017207 at pt 67 Maximum DWI gradient std dev = 0.020525323 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 0.49877 # 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 -1.529489 -0.677174 0.267859 2 1 0 -1.998378 -1.253159 -0.543297 3 1 0 -1.295134 -1.250397 1.176160 4 6 0 -1.531574 0.673081 0.266920 5 1 0 -2.002039 1.246449 -0.545179 6 1 0 -1.299464 1.248273 1.174564 7 6 0 1.226244 -0.710002 0.277767 8 1 0 1.802657 -1.212253 1.071937 9 6 0 1.224101 0.713225 0.278094 10 1 0 1.798699 1.216836 1.072717 11 6 0 0.404442 1.430842 -0.530949 12 1 0 0.025178 1.038994 -1.486510 13 1 0 0.263614 2.510079 -0.385961 14 6 0 0.408400 -1.429706 -0.531253 15 1 0 0.270757 -2.509396 -0.386594 16 1 0 0.027472 -1.038591 -1.486446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099813 0.000000 3 H 1.099327 1.857712 0.000000 4 C 1.350257 2.141205 2.140652 0.000000 5 H 2.141181 2.499611 3.113995 1.099815 0.000000 6 H 2.140648 3.113951 2.498675 1.099336 1.857722 7 C 2.755946 3.371550 2.730656 3.085222 3.863515 8 H 3.469301 4.130197 3.099778 3.914030 4.809988 9 C 3.084732 3.863383 3.317963 2.755990 3.371955 10 H 3.913043 4.809384 3.958502 3.469250 4.130868 11 C 2.970171 3.602438 3.604417 2.226871 2.413576 12 H 2.905173 3.199749 3.751579 2.373159 2.244716 13 H 3.715008 4.393555 4.360172 2.650192 2.599095 14 C 2.227173 2.413275 2.418561 2.970235 3.601696 15 H 2.650704 2.598396 2.545445 3.715324 4.392848 16 H 2.373254 2.244914 2.980540 2.904262 3.197859 6 7 8 9 10 6 H 0.000000 7 C 3.319380 0.000000 8 H 3.960792 1.102368 0.000000 9 C 2.730991 1.423230 2.161569 0.000000 10 H 3.099995 2.161563 2.429092 1.102367 0.000000 11 C 2.417726 2.431583 3.392669 1.356969 2.135766 12 H 2.979897 2.759387 3.843591 2.158094 3.118757 13 H 2.543738 3.425801 4.283675 2.142939 2.481271 14 C 3.605299 1.356965 2.135757 2.431577 3.392615 15 H 4.361523 2.142929 2.481252 3.425779 4.283573 16 H 3.751197 2.158118 3.118776 2.759417 3.843632 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.098001 1.852607 0.000000 14 C 2.860551 2.674669 3.945121 0.000000 15 H 3.945147 3.723062 5.019480 1.097998 0.000000 16 H 2.674543 2.077586 3.722887 1.100215 1.852601 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): 4.3216208 3.7396375 2.3967993 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 141.7688282833 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000411 0.000000 0.000105 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.105388865659 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.73D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.75D-09 Max=8.12D-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 -0.019243095 0.003363548 0.007608717 2 1 0.000530880 -0.000132467 -0.000062661 3 1 0.000605476 -0.000103150 -0.000421961 4 6 -0.019264207 -0.003426655 0.007626521 5 1 0.000527416 0.000133768 -0.000060210 6 1 0.000605414 0.000103029 -0.000420770 7 6 -0.000155453 -0.003357707 -0.000960144 8 1 -0.000406672 0.000283384 0.000532661 9 6 -0.000152366 0.003358110 -0.000971793 10 1 -0.000403155 -0.000284577 0.000530006 11 6 0.018318040 0.007142217 -0.006975933 12 1 -0.000799050 -0.000021092 0.000886181 13 1 0.001161184 0.000528894 -0.000613901 14 6 0.018310467 -0.007080421 -0.006968501 15 1 0.001162356 -0.000525293 -0.000614322 16 1 -0.000797236 0.000018412 0.000886109 ------------------------------------------------------------------- Cartesian Forces: Max 0.019264207 RMS 0.006096097 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 = 0.000012541 at pt 45 Maximum DWI gradient std dev = 0.012459945 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74812 # 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 -1.546451 -0.674217 0.274526 2 1 0 -1.994842 -1.255166 -0.544313 3 1 0 -1.289672 -1.252208 1.173452 4 6 0 -1.548552 0.670069 0.273601 5 1 0 -1.998544 1.248460 -0.546170 6 1 0 -1.293997 1.250085 1.171865 7 6 0 1.226171 -0.712868 0.276939 8 1 0 1.798974 -1.209486 1.077460 9 6 0 1.224031 0.716092 0.277257 10 1 0 1.795047 1.214057 1.078216 11 6 0 0.420550 1.437167 -0.536947 12 1 0 0.017187 1.038706 -1.479482 13 1 0 0.277412 2.516013 -0.392962 14 6 0 0.424503 -1.435977 -0.537246 15 1 0 0.284565 -2.515287 -0.393600 16 1 0 0.019499 -1.038330 -1.479416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099570 0.000000 3 H 1.099126 1.856877 0.000000 4 C 1.344288 2.138852 2.138200 0.000000 5 H 2.138835 2.503629 3.116559 1.099569 0.000000 6 H 2.138197 3.116525 2.502297 1.099133 1.856887 7 C 2.772893 3.368007 2.724719 3.100261 3.863044 8 H 3.481822 4.126169 3.090432 3.922352 4.806122 9 C 3.099765 3.862898 3.316033 2.772968 3.368448 10 H 3.921365 4.805509 3.950572 3.481807 4.126880 11 C 2.997586 3.617019 3.617051 2.263358 2.426460 12 H 2.907854 3.191340 3.740886 2.379230 2.231197 13 H 3.734915 4.405433 4.371372 2.680665 2.609625 14 C 2.263606 2.426103 2.428715 2.997641 3.616275 15 H 2.681147 2.608892 2.555239 3.735233 4.404731 16 H 2.379305 2.231368 2.966038 2.906971 3.189491 6 7 8 9 10 6 H 0.000000 7 C 3.317428 0.000000 8 H 3.952830 1.102526 0.000000 9 C 2.725058 1.428962 2.163038 0.000000 10 H 3.090673 2.163031 2.423546 1.102526 0.000000 11 C 2.427902 2.435998 3.392806 1.352206 2.132550 12 H 2.965388 2.759469 3.842796 2.155617 3.119832 13 H 2.553544 3.431412 4.284464 2.141261 2.482472 14 C 3.617904 1.352204 2.132544 2.435993 3.392755 15 H 4.372706 2.141251 2.482452 3.431392 4.284367 16 H 3.740509 2.155637 3.119846 2.759492 3.842825 11 12 13 14 15 11 C 0.000000 12 H 1.099929 0.000000 13 H 1.097784 1.852209 0.000000 14 C 2.873147 2.679137 3.957358 0.000000 15 H 3.957389 3.725788 5.031305 1.097782 0.000000 16 H 2.679025 2.077038 3.725622 1.099926 1.852203 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): 4.2974652 3.6928395 2.3736770 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 141.5511281254 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000453 0.000000 0.000078 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) = 0.102235744928 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=1.23D-05 Max=9.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=5.37D-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 -0.019514034 0.002342804 0.007669954 2 1 0.000195077 -0.000119658 0.000047733 3 1 0.000341268 -0.000084710 -0.000299579 4 6 -0.019532626 -0.002405744 0.007682655 5 1 0.000190761 0.000119838 0.000050103 6 1 0.000342485 0.000084254 -0.000299389 7 6 0.000279442 -0.002661867 -0.000653834 8 1 -0.000320231 0.000276721 0.000486706 9 6 0.000283812 0.002663349 -0.000664281 10 1 -0.000317512 -0.000277674 0.000484711 11 6 0.018079159 0.007395493 -0.007236871 12 1 -0.000573096 0.000106485 0.000743396 13 1 0.001519506 0.000627164 -0.000761156 14 6 0.018076911 -0.007335717 -0.007231711 15 1 0.001520362 -0.000622347 -0.000761531 16 1 -0.000571284 -0.000108390 0.000743094 ------------------------------------------------------------------- Cartesian Forces: Max 0.019532626 RMS 0.006095027 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= -0.0027883854 Current lowest Hessian eigenvalue = 0.0001581790 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007662 at pt 34 Maximum DWI gradient std dev = 0.009339255 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.99746 # 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 -1.563605 -0.672162 0.281219 2 1 0 -1.994698 -1.256844 -0.543916 3 1 0 -1.287093 -1.253657 1.171770 4 6 0 -1.565721 0.667958 0.280304 5 1 0 -1.998447 1.250132 -0.545748 6 1 0 -1.291404 1.251531 1.170183 7 6 0 1.226481 -0.715108 0.276374 8 1 0 1.796192 -1.206760 1.082393 9 6 0 1.224344 0.718333 0.276683 10 1 0 1.792291 1.211323 1.083130 11 6 0 0.436390 1.443653 -0.543156 12 1 0 0.011633 1.039873 -1.473639 13 1 0 0.295036 2.522881 -0.401509 14 6 0 0.440344 -1.442412 -0.543452 15 1 0 0.302197 -2.522099 -0.402151 16 1 0 0.013964 -1.039516 -1.473573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099337 0.000000 3 H 1.098944 1.855881 0.000000 4 C 1.340122 2.137341 2.136575 0.000000 5 H 2.137329 2.506979 3.118469 1.099336 0.000000 6 H 2.136573 3.118446 2.505193 1.098950 1.855891 7 C 2.790421 3.367840 2.722098 3.115971 3.864998 8 H 3.495127 4.125316 3.084936 3.931968 4.804835 9 C 3.115471 3.864834 3.316209 2.790522 3.368321 10 H 3.930981 4.804207 3.945451 3.495142 4.126068 11 C 3.025930 3.633576 3.631370 2.299617 2.442517 12 H 2.914098 3.188206 3.734321 2.388029 2.223873 13 H 3.758851 4.421479 4.386408 2.714410 2.626929 14 C 2.299822 2.442102 2.441649 3.025976 3.632836 15 H 2.714863 2.626155 2.571383 3.759166 4.420781 16 H 2.388089 2.224009 2.955747 2.913238 3.186400 6 7 8 9 10 6 H 0.000000 7 C 3.317575 0.000000 8 H 3.947676 1.102705 0.000000 9 C 2.722431 1.433442 2.163830 0.000000 10 H 3.085185 2.163823 2.418085 1.102705 0.000000 11 C 2.440843 2.440517 3.393547 1.348739 2.130082 12 H 2.955080 2.760137 3.842565 2.153528 3.120449 13 H 2.569696 3.436813 4.285517 2.140082 2.483166 14 C 3.632192 1.348739 2.130077 2.440511 3.393499 15 H 4.387719 2.140073 2.483145 3.436796 4.285426 16 H 3.733943 2.153544 3.120460 2.760154 3.842583 11 12 13 14 15 11 C 0.000000 12 H 1.099661 0.000000 13 H 1.097623 1.851780 0.000000 14 C 2.886068 2.685289 3.970492 0.000000 15 H 3.970526 3.730972 5.044985 1.097622 0.000000 16 H 2.685191 2.079390 3.730817 1.099659 1.851776 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): 4.2718519 3.6436569 2.3493074 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 141.3032944717 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000489 0.000000 0.000042 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) = 0.991906012807E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=6.98D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.34D-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 -0.018413369 0.001469638 0.007176254 2 1 -0.000135302 -0.000097370 0.000150912 3 1 0.000061108 -0.000060246 -0.000168425 4 6 -0.018428660 -0.001528276 0.007185459 5 1 -0.000139594 0.000096598 0.000152936 6 1 0.000062660 0.000059319 -0.000168731 7 6 0.000587701 -0.001937072 -0.000418213 8 1 -0.000213416 0.000250635 0.000398572 9 6 0.000592907 0.001939326 -0.000427490 10 1 -0.000211137 -0.000251239 0.000396931 11 6 0.016679903 0.006981983 -0.006858103 12 1 -0.000331338 0.000222238 0.000564723 13 1 0.001767998 0.000658126 -0.000847047 14 6 0.016681347 -0.006927817 -0.006854726 15 1 0.001768647 -0.000652499 -0.000847413 16 1 -0.000329455 -0.000223341 0.000564359 ------------------------------------------------------------------- Cartesian Forces: Max 0.018428660 RMS 0.005686828 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 = 0.000004244 at pt 34 Maximum DWI gradient std dev = 0.007203025 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.24682 # 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 -1.580814 -0.670753 0.287863 2 1 0 -1.997871 -1.258219 -0.542209 3 1 0 -1.287373 -1.254786 1.171110 4 6 0 -1.582942 0.666495 0.286955 5 1 0 -2.001668 1.251492 -0.544017 6 1 0 -1.291667 1.252651 1.169520 7 6 0 1.227085 -0.716836 0.275976 8 1 0 1.794387 -1.204122 1.086598 9 6 0 1.224954 0.720064 0.276276 10 1 0 1.790510 1.208680 1.087317 11 6 0 0.451928 1.450115 -0.549398 12 1 0 0.008280 1.042412 -1.468998 13 1 0 0.316364 2.530458 -0.411449 14 6 0 0.455884 -1.448824 -0.549691 15 1 0 0.323532 -2.529609 -0.412095 16 1 0 0.010633 -1.042067 -1.468933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099123 0.000000 3 H 1.098785 1.854799 0.000000 4 C 1.337250 2.136400 2.135512 0.000000 5 H 2.136391 2.509715 3.119825 1.099121 0.000000 6 H 2.135511 3.119809 2.507441 1.098790 1.854808 7 C 2.808303 3.370885 2.722711 3.132089 3.869309 8 H 3.509194 4.127610 3.083335 3.942714 4.806140 9 C 3.131588 3.869124 3.318516 2.808428 3.371407 10 H 3.941729 4.805495 3.943229 3.509234 4.128401 11 C 3.054690 3.651937 3.647164 2.335433 2.461628 12 H 2.923477 3.190061 3.731756 2.399307 2.222430 13 H 3.786301 4.441493 4.405058 2.751271 2.650773 14 C 2.335601 2.461159 2.457184 3.054728 3.651205 15 H 2.751694 2.649957 2.593593 3.786607 4.440797 16 H 2.399356 2.222528 2.949559 2.922638 3.188297 6 7 8 9 10 6 H 0.000000 7 C 3.319851 0.000000 8 H 3.945420 1.102900 0.000000 9 C 2.723034 1.436902 2.164109 0.000000 10 H 3.083587 2.164102 2.412806 1.102900 0.000000 11 C 2.456378 2.444952 3.394651 1.346210 2.128128 12 H 2.948871 2.761408 3.842937 2.151786 3.120694 13 H 2.591914 3.441931 4.286699 2.139165 2.483244 14 C 3.647956 1.346210 2.128124 2.444946 3.394606 15 H 4.406343 2.139157 2.483226 3.441916 4.286615 16 H 3.731374 2.151799 3.120702 2.761419 3.842947 11 12 13 14 15 11 C 0.000000 12 H 1.099413 0.000000 13 H 1.097519 1.851380 0.000000 14 C 2.898941 2.692903 3.984126 0.000000 15 H 3.984161 3.738417 5.060072 1.097518 0.000000 16 H 2.692816 2.084480 3.738272 1.099412 1.851376 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): 4.2457951 3.5929257 2.3241617 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 141.0328748306 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000518 0.000001 0.000002 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963886086726E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=5.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-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=2.48D-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 -0.016648654 0.000881065 0.006410352 2 1 -0.000389973 -0.000074636 0.000221726 3 1 -0.000166686 -0.000038935 -0.000058033 4 6 -0.016660347 -0.000933516 0.006417090 5 1 -0.000393823 0.000073178 0.000223381 6 1 -0.000165163 0.000037641 -0.000058531 7 6 0.000762107 -0.001344249 -0.000279073 8 1 -0.000109512 0.000215932 0.000298269 9 6 0.000767615 0.001346939 -0.000287249 10 1 -0.000107495 -0.000216172 0.000296832 11 6 0.014806827 0.006208806 -0.006126307 12 1 -0.000140853 0.000302353 0.000403292 13 1 0.001886913 0.000628337 -0.000869981 14 6 0.014810624 -0.006161566 -0.006124318 15 1 0.001887367 -0.000622354 -0.000870326 16 1 -0.000138947 -0.000302821 0.000402875 ------------------------------------------------------------------- Cartesian Forces: Max 0.016660347 RMS 0.005091881 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 = 0.000002104 at pt 34 Maximum DWI gradient std dev = 0.005665374 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.49620 # 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 -1.597999 -0.669775 0.294400 2 1 0 -2.004031 -1.259324 -0.539401 3 1 0 -1.290258 -1.255648 1.171373 4 6 0 -1.600137 0.665464 0.293499 5 1 0 -2.007874 1.252573 -0.541188 6 1 0 -1.294532 1.253498 1.169778 7 6 0 1.227930 -0.718163 0.275668 8 1 0 1.793617 -1.201608 1.089988 9 6 0 1.225804 0.721394 0.275959 10 1 0 1.789765 1.206165 1.090688 11 6 0 0.467159 1.456413 -0.555542 12 1 0 0.006686 1.046133 -1.465401 13 1 0 0.340974 2.538454 -0.422514 14 6 0 0.471119 -1.455074 -0.555834 15 1 0 0.348147 -2.537528 -0.423165 16 1 0 0.009063 -1.045794 -1.465339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098933 0.000000 3 H 1.098651 1.853708 0.000000 4 C 1.335241 2.135805 2.134797 0.000000 5 H 2.135797 2.511901 3.120739 1.098931 0.000000 6 H 2.134797 3.120730 2.509150 1.098655 1.853715 7 C 2.826405 3.376798 2.726251 3.148445 3.875756 8 H 3.524041 4.132840 3.085421 3.954480 4.809893 9 C 3.147945 3.875551 3.322804 2.826549 3.377359 10 H 3.953501 4.809232 3.943801 3.524103 4.133671 11 C 3.083497 3.671821 3.664154 2.370693 2.483454 12 H 2.935346 3.196185 3.732671 2.412575 2.226037 13 H 3.816584 4.464956 4.426805 2.790821 2.680421 14 C 2.370831 2.482934 2.474967 3.083529 3.671100 15 H 2.791215 2.679563 2.621095 3.816880 4.464261 16 H 2.412617 2.226096 2.946951 2.934526 3.194461 6 7 8 9 10 6 H 0.000000 7 C 3.324108 0.000000 8 H 3.945957 1.103103 0.000000 9 C 2.726562 1.439559 2.164021 0.000000 10 H 3.085674 2.164014 2.407776 1.103104 0.000000 11 C 2.474158 2.449177 3.395929 1.344318 2.126495 12 H 2.946241 2.763241 3.843888 2.150358 3.120668 13 H 2.619425 3.446695 4.287878 2.138340 2.482694 14 C 3.664918 1.344319 2.126493 2.449171 3.395887 15 H 4.428062 2.138333 2.482679 3.446683 4.287802 16 H 3.732284 2.150368 3.120674 2.763247 3.843891 11 12 13 14 15 11 C 0.000000 12 H 1.099185 0.000000 13 H 1.097466 1.851049 0.000000 14 C 2.911490 2.701675 3.997871 0.000000 15 H 3.997906 3.747730 5.075987 1.097465 0.000000 16 H 2.701597 2.091929 3.747597 1.099184 1.851047 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): 4.2201209 3.5413317 2.2986161 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 140.7471791821 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000538 0.000001 -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) = 0.938847504521E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.08D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.01D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.72D-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 -0.014667453 0.000526353 0.005553658 2 1 -0.000550102 -0.000054581 0.000255980 3 1 -0.000319428 -0.000023285 0.000020283 4 6 -0.014675838 -0.000572121 0.005558613 5 1 -0.000553345 0.000052730 0.000257301 6 1 -0.000318061 0.000021773 0.000019745 7 6 0.000851056 -0.000907659 -0.000210066 8 1 -0.000019664 0.000179911 0.000204307 9 6 0.000856458 0.000910563 -0.000217183 10 1 -0.000017829 -0.000179832 0.000203008 11 6 0.012838613 0.005307818 -0.005265423 12 1 -0.000017969 0.000342484 0.000282061 13 1 0.001882857 0.000553688 -0.000839551 14 6 0.012843677 -0.005267522 -0.005264485 15 1 0.001883117 -0.000547766 -0.000839851 16 1 -0.000016089 -0.000342553 0.000281601 ------------------------------------------------------------------- Cartesian Forces: Max 0.014675838 RMS 0.004443659 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 = 0.000000821 at pt 34 Maximum DWI gradient std dev = 0.004649784 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.74561 # 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 -1.615144 -0.669075 0.300794 2 1 0 -2.012733 -1.260190 -0.535746 3 1 0 -1.295364 -1.256299 1.172401 4 6 0 -1.617290 0.664710 0.299898 5 1 0 -2.016619 1.253409 -0.537514 6 1 0 -1.299620 1.254129 1.170799 7 6 0 1.229001 -0.719182 0.275396 8 1 0 1.793921 -1.199231 1.092534 9 6 0 1.226882 0.722416 0.275679 10 1 0 1.790095 1.203791 1.093215 11 6 0 0.482102 1.462462 -0.561509 12 1 0 0.006353 1.050790 -1.462587 13 1 0 0.368224 2.546562 -0.434376 14 6 0 0.486069 -1.461076 -0.561801 15 1 0 0.375402 -2.545550 -0.435031 16 1 0 0.008757 -1.050453 -1.462529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098769 0.000000 3 H 1.098540 1.852674 0.000000 4 C 1.333787 2.135396 2.134285 0.000000 5 H 2.135389 2.513602 3.121322 1.098767 0.000000 6 H 2.134286 3.121319 2.510433 1.098544 1.852680 7 C 2.844700 3.385186 2.732312 3.164985 3.884068 8 H 3.539723 4.140728 3.090844 3.967229 4.815881 9 C 3.164488 3.883844 3.328836 2.844861 3.385784 10 H 3.966259 4.815207 3.946944 3.539807 4.141595 11 C 3.112147 3.692926 3.682050 2.405386 2.507566 12 H 2.949017 3.205678 3.736347 2.427268 2.233658 13 H 3.848966 4.491168 4.450956 2.832453 2.714840 14 C 2.405501 2.507000 2.494573 3.112172 3.692217 15 H 2.832820 2.713942 2.652821 3.849248 4.490473 16 H 2.427306 2.233683 2.947195 2.948214 3.203994 6 7 8 9 10 6 H 0.000000 7 C 3.330109 0.000000 8 H 3.949063 1.103311 0.000000 9 C 2.732612 1.441600 2.163680 0.000000 10 H 3.091098 2.163673 2.403026 1.103312 0.000000 11 C 2.493758 2.453129 3.397255 1.342851 2.125058 12 H 2.946461 2.765548 3.845340 2.149207 3.120460 13 H 2.651164 3.451057 4.288942 2.137517 2.481589 14 C 3.682788 1.342852 2.125056 2.453123 3.397216 15 H 4.452185 2.137512 2.481577 3.451047 4.288875 16 H 3.735956 2.149214 3.120463 2.765549 3.845337 11 12 13 14 15 11 C 0.000000 12 H 1.098977 0.000000 13 H 1.097453 1.850811 0.000000 14 C 2.923541 2.711276 4.011394 0.000000 15 H 4.011426 3.758421 5.092116 1.097452 0.000000 16 H 2.711206 2.101245 3.758302 1.098977 1.850809 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): 4.1954113 3.4893227 2.2729130 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 140.4520882212 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000547 0.000001 -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) = 0.916908637418E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012722674 0.000321557 0.004710996 2 1 -0.000627441 -0.000037977 0.000260725 3 1 -0.000402504 -0.000012733 0.000067263 4 6 -0.012728388 -0.000360910 0.004714621 5 1 -0.000630052 0.000035969 0.000261765 6 1 -0.000401327 0.000011136 0.000066758 7 6 0.000904726 -0.000603860 -0.000182794 8 1 0.000051715 0.000146826 0.000125928 9 6 0.000909787 0.000606889 -0.000188886 10 1 0.000053403 -0.000146505 0.000124743 11 6 0.010964281 0.004417645 -0.004411533 12 1 0.000049041 0.000348947 0.000201919 13 1 0.001779354 0.000453746 -0.000770678 14 6 0.010969801 -0.004383712 -0.004411336 15 1 0.001779428 -0.000448212 -0.000770909 16 1 0.000050848 -0.000348808 0.000201419 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728388 RMS 0.003815502 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 = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004179033 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99504 # 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 -1.632291 -0.668550 0.307026 2 1 0 -2.023547 -1.260845 -0.531483 3 1 0 -1.302296 -1.256791 1.174015 4 6 0 -1.634444 0.664133 0.306135 5 1 0 -2.027472 1.254028 -0.533233 6 1 0 -1.306533 1.254597 1.172407 7 6 0 1.230335 -0.719967 0.275119 8 1 0 1.795321 -1.196991 1.094261 9 6 0 1.228222 0.723205 0.275394 10 1 0 1.791522 1.201558 1.094923 11 6 0 0.496793 1.468212 -0.567260 12 1 0 0.006862 1.056124 -1.460282 13 1 0 0.397353 2.554495 -0.446689 14 6 0 0.500768 -1.466780 -0.567552 15 1 0 0.404534 -2.553392 -0.447348 16 1 0 0.009296 -1.055787 -1.460230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098632 0.000000 3 H 1.098451 1.851741 0.000000 4 C 1.332685 2.135075 2.133890 0.000000 5 H 2.135067 2.514877 3.121665 1.098630 0.000000 6 H 2.133892 3.121666 2.511392 1.098454 1.851746 7 C 2.863265 3.395719 2.740513 3.181768 3.894021 8 H 3.556334 4.151009 3.099220 3.980981 4.823897 9 C 3.181277 3.893779 3.336380 2.863441 3.396351 10 H 3.980023 4.823213 3.952398 3.556439 4.151911 11 C 3.140561 3.714989 3.700594 2.439576 2.533564 12 H 2.963900 3.217697 3.742057 2.442902 2.244349 13 H 3.882726 4.519377 4.476761 2.875485 2.752905 14 C 2.439671 2.532958 2.515589 3.140581 3.714293 15 H 2.875825 2.751970 2.687613 3.882993 4.518682 16 H 2.442940 2.244342 2.949563 2.963114 3.216052 6 7 8 9 10 6 H 0.000000 7 C 3.337622 0.000000 8 H 3.954477 1.103519 0.000000 9 C 2.740801 1.443174 2.163169 0.000000 10 H 3.099478 2.163162 2.398553 1.103520 0.000000 11 C 2.514768 2.456789 3.398549 1.341674 2.123742 12 H 2.948805 2.768212 3.847181 2.148285 3.120134 13 H 2.685970 3.454991 4.289812 2.136672 2.480063 14 C 3.701308 1.341675 2.123741 2.456784 3.398515 15 H 4.477961 2.136669 2.480054 3.454984 4.289754 16 H 3.741665 2.148290 3.120136 2.768210 3.847174 11 12 13 14 15 11 C 0.000000 12 H 1.098789 0.000000 13 H 1.097468 1.850667 0.000000 14 C 2.934995 2.721388 4.024420 0.000000 15 H 4.024449 3.769985 5.107892 1.097468 0.000000 16 H 2.721326 2.111912 3.769879 1.098788 1.850667 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): 4.1720457 3.4371048 2.2471679 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 140.1516684213 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000542 0.000001 -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) = 0.897962104123E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.74D-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=7.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010938438 0.000202739 0.003935178 2 1 -0.000645285 -0.000024917 0.000246402 3 1 -0.000433226 -0.000005882 0.000089485 4 6 -0.010942192 -0.000236305 0.003937791 5 1 -0.000647312 0.000022914 0.000247210 6 1 -0.000432242 0.000004302 0.000089045 7 6 0.000957489 -0.000399609 -0.000179979 8 1 0.000103878 0.000118515 0.000066004 9 6 0.000962111 0.000402770 -0.000185096 10 1 0.000105427 -0.000118037 0.000064934 11 6 0.009263653 0.003603152 -0.003629168 12 1 0.000080652 0.000331612 0.000152721 13 1 0.001607086 0.000346792 -0.000678560 14 6 0.009269064 -0.003574802 -0.003629450 15 1 0.001606997 -0.000341862 -0.000678705 16 1 0.000082340 -0.000331383 0.000152187 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942192 RMS 0.003242130 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 = 0.004262311 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.24449 # 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 -1.649521 -0.668140 0.313085 2 1 0 -2.036140 -1.261317 -0.526803 3 1 0 -1.310720 -1.257163 1.176047 4 6 0 -1.651679 0.663670 0.312198 5 1 0 -2.040101 1.254461 -0.528537 6 1 0 -1.314939 1.254940 1.174432 7 6 0 1.232014 -0.720576 0.274800 8 1 0 1.797819 -1.194878 1.095234 9 6 0 1.229909 0.723820 0.275067 10 1 0 1.794050 1.199456 1.095875 11 6 0 0.511263 1.473628 -0.572768 12 1 0 0.007949 1.061890 -1.458268 13 1 0 0.427560 2.562013 -0.459112 14 6 0 0.515247 -1.472152 -0.573060 15 1 0 0.434743 -2.560817 -0.459775 16 1 0 0.010415 -1.061551 -1.458224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098519 0.000000 3 H 1.098379 1.850932 0.000000 4 C 1.331812 2.134785 2.133562 0.000000 5 H 2.134778 2.515782 3.121836 1.098517 0.000000 6 H 2.133565 3.121839 2.512107 1.098382 1.850936 7 C 2.882267 3.408196 2.750577 3.198941 3.905491 8 H 3.573984 4.163491 3.110213 3.995795 4.833789 9 C 3.198456 3.905233 3.345274 2.882455 3.408860 10 H 3.994853 4.833098 3.959924 3.574110 4.164427 11 C 3.168737 3.737820 3.719569 2.473361 2.561142 12 H 2.979581 3.231597 3.749201 2.459165 2.257430 13 H 3.917199 4.548874 4.503495 2.919223 2.793540 14 C 2.473441 2.560501 2.537667 3.168751 3.737138 15 H 2.919537 2.792572 2.724348 3.917450 4.548178 16 H 2.459206 2.257396 2.953480 2.978814 3.229991 6 7 8 9 10 6 H 0.000000 7 C 3.346487 0.000000 8 H 3.961961 1.103725 0.000000 9 C 2.750854 1.444398 2.162544 0.000000 10 H 3.110475 2.162538 2.394337 1.103725 0.000000 11 C 2.536838 2.460159 3.399761 1.340704 2.122517 12 H 2.952695 2.771109 3.849286 2.147540 3.119731 13 H 2.722721 3.458492 4.290435 2.135822 2.478273 14 C 3.720261 1.340704 2.122516 2.460154 3.399731 15 H 4.504666 2.135820 2.478268 3.458486 4.290386 16 H 3.748809 2.147543 3.119733 2.771104 3.849276 11 12 13 14 15 11 C 0.000000 12 H 1.098619 0.000000 13 H 1.097500 1.850609 0.000000 14 C 2.945782 2.731723 4.036726 0.000000 15 H 4.036752 3.781950 5.122835 1.097500 0.000000 16 H 2.731668 2.123443 3.781858 1.098619 1.850609 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): 4.1502807 3.3846897 2.2214007 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 139.8483365564 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000522 0.000001 -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) = 0.881784068071E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.63D-08 Max=7.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.68D-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 -0.009362520 0.000131241 0.003247298 2 1 -0.000626343 -0.000015262 0.000222208 3 1 -0.000430112 -0.000001492 0.000094793 4 6 -0.009364937 -0.000159769 0.003249133 5 1 -0.000627867 0.000013355 0.000222825 6 1 -0.000429315 -0.000000007 0.000094426 7 6 0.001026424 -0.000264659 -0.000192600 8 1 0.000138369 0.000095138 0.000023558 9 6 0.001030589 0.000268000 -0.000196813 10 1 0.000139776 -0.000094577 0.000022606 11 6 0.007759058 0.002885026 -0.002939559 12 1 0.000094461 0.000299648 0.000122276 13 1 0.001396325 0.000246780 -0.000575849 14 6 0.007763993 -0.002861477 -0.002940112 15 1 0.001396104 -0.000242563 -0.000575907 16 1 0.000095994 -0.000299381 0.000121717 ------------------------------------------------------------------- Cartesian Forces: Max 0.009364937 RMS 0.002736163 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 = 0.004765737 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49394 # 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 -1.666940 -0.667808 0.318962 2 1 0 -2.050296 -1.261635 -0.521843 3 1 0 -1.320394 -1.257443 1.178352 4 6 0 -1.669101 0.663285 0.318077 5 1 0 -2.054288 1.254735 -0.523563 6 1 0 -1.324595 1.255189 1.176730 7 6 0 1.234169 -0.721054 0.274396 8 1 0 1.801405 -1.192883 1.095535 9 6 0 1.232071 0.724305 0.274656 10 1 0 1.797667 1.197475 1.096155 11 6 0 0.525527 1.478673 -0.578004 12 1 0 0.009507 1.067864 -1.456406 13 1 0 0.458050 2.568926 -0.471312 14 6 0 0.529520 -1.477154 -0.578298 15 1 0 0.465233 -2.567636 -0.471976 16 1 0 0.012007 -1.067522 -1.456372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098429 0.000000 3 H 1.098324 1.850253 0.000000 4 C 1.331094 2.134500 2.133275 0.000000 5 H 2.134493 2.516374 3.121883 1.098427 0.000000 6 H 2.133279 3.121890 2.512636 1.098326 1.850257 7 C 2.901939 3.422562 2.762361 3.216718 3.918473 8 H 3.592796 4.178066 3.123564 4.011759 4.845481 9 C 3.216241 3.918202 3.355454 2.902139 3.423254 10 H 4.010837 4.844787 3.969343 3.592944 4.179034 11 C 3.196692 3.761291 3.738789 2.506833 2.590089 12 H 2.995825 3.246962 3.757345 2.475925 2.272524 13 H 3.951780 4.579034 4.530492 2.963002 2.835784 14 C 2.506901 2.589418 2.560522 3.196701 3.760622 15 H 2.963291 2.834786 2.762001 3.952014 4.578337 16 H 2.475974 2.272470 2.958569 2.995077 3.245395 6 7 8 9 10 6 H 0.000000 7 C 3.356637 0.000000 8 H 3.971337 1.103924 0.000000 9 C 2.762629 1.445361 2.161850 0.000000 10 H 3.123835 2.161845 2.390361 1.103925 0.000000 11 C 2.559685 2.463241 3.400854 1.339889 2.121372 12 H 2.957757 2.774113 3.851530 2.146922 3.119277 13 H 2.760394 3.461562 4.290783 2.134995 2.476370 14 C 3.739460 1.339890 2.121372 2.463236 3.400828 15 H 4.531634 2.134994 2.476367 3.461557 4.290743 16 H 3.756956 2.146923 3.119277 2.774105 3.851518 11 12 13 14 15 11 C 0.000000 12 H 1.098468 0.000000 13 H 1.097538 1.850618 0.000000 14 C 2.955830 2.742008 4.048125 0.000000 15 H 4.048147 3.793896 5.136567 1.097537 0.000000 16 H 2.741960 2.135388 3.793818 1.098468 1.850619 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): 4.1303258 3.3319644 2.1955736 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 139.5433084178 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000482 0.000001 -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) = 0.868092535879E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.35D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.14D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.12D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008002019 0.000085982 0.002651189 2 1 -0.000587668 -0.000008628 0.000194466 3 1 -0.000407927 0.000001292 0.000089844 4 6 -0.008003580 -0.000110215 0.002652429 5 1 -0.000588781 0.000006858 0.000194927 6 1 -0.000407307 -0.000002673 0.000089547 7 6 0.001114581 -0.000175404 -0.000214634 8 1 0.000158408 0.000075941 -0.000004449 9 6 0.001118309 0.000178973 -0.000218043 10 1 0.000159667 -0.000075354 -0.000005283 11 6 0.006446972 0.002263907 -0.002343655 12 1 0.000100955 0.000259881 0.000101310 13 1 0.001172591 0.000162452 -0.000472040 14 6 0.006451215 -0.002244445 -0.002344328 15 1 0.001172277 -0.000158974 -0.000472021 16 1 0.000102307 -0.000259592 0.000100742 ------------------------------------------------------------------- Cartesian Forces: Max 0.008003580 RMS 0.002299260 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 = 0.005449249 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74339 # 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 -1.684656 -0.667531 0.324638 2 1 0 -2.065894 -1.261828 -0.516705 3 1 0 -1.331160 -1.257653 1.180802 4 6 0 -1.686820 0.662954 0.323756 5 1 0 -2.069913 1.254881 -0.518413 6 1 0 -1.335345 1.255364 1.179174 7 6 0 1.236965 -0.721432 0.273863 8 1 0 1.806078 -1.191009 1.095250 9 6 0 1.234876 0.724691 0.274115 10 1 0 1.802374 1.195617 1.095848 11 6 0 0.539569 1.483298 -0.582926 12 1 0 0.011544 1.073828 -1.454629 13 1 0 0.488058 2.575095 -0.482963 14 6 0 0.543569 -1.481737 -0.583222 15 1 0 0.495239 -2.573713 -0.483627 16 1 0 0.014079 -1.073482 -1.454606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098357 0.000000 3 H 1.098281 1.849697 0.000000 4 C 1.330487 2.134211 2.133016 0.000000 5 H 2.134204 2.516713 3.121845 1.098356 0.000000 6 H 2.133020 3.121853 2.513022 1.098283 1.849700 7 C 2.922560 3.438881 2.775850 3.235357 3.933060 8 H 3.612907 4.194709 3.139112 4.028985 4.858971 9 C 3.234889 3.932777 3.366945 2.922770 3.439598 10 H 4.028085 4.858278 3.980552 3.613078 4.195708 11 C 3.224425 3.785305 3.758082 2.540048 2.620254 12 H 3.012510 3.263547 3.766186 2.493172 2.289485 13 H 3.985916 4.609316 4.557152 3.006189 2.878791 14 C 2.540105 2.619558 2.583913 3.224430 3.784649 15 H 3.006454 2.877765 2.799655 3.986134 4.608616 16 H 2.493232 2.289415 2.964619 3.011783 3.262017 6 7 8 9 10 6 H 0.000000 7 C 3.368099 0.000000 8 H 3.982502 1.104115 0.000000 9 C 2.776109 1.446125 2.161121 0.000000 10 H 3.139394 2.161116 2.386629 1.104115 0.000000 11 C 2.583070 2.466025 3.401799 1.339200 2.120312 12 H 2.963778 2.777102 3.853793 2.146391 3.118788 13 H 2.798069 3.464207 4.290859 2.134220 2.474475 14 C 3.758735 1.339200 2.120312 2.466021 3.401778 15 H 4.558265 2.134220 2.474475 3.464204 4.290827 16 H 3.765802 2.146391 3.118788 2.777094 3.853781 11 12 13 14 15 11 C 0.000000 12 H 1.098336 0.000000 13 H 1.097573 1.850677 0.000000 14 C 2.965038 2.751965 4.058451 0.000000 15 H 4.058468 3.805438 5.148813 1.097573 0.000000 16 H 2.751925 2.147312 3.805373 1.098336 1.850677 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): 4.1123932 3.2787694 2.1696273 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 139.2371455753 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000423 0.000001 -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) = 0.856579554855E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.15D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.65D-08 Max=6.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.19D-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 -0.006844752 0.000055941 0.002142488 2 1 -0.000540239 -0.000004404 0.000166839 3 1 -0.000376683 0.000002991 0.000079374 4 6 -0.006845791 -0.000076562 0.002143277 5 1 -0.000541033 0.000002785 0.000167174 6 1 -0.000376221 -0.000004238 0.000079139 7 6 0.001215249 -0.000115283 -0.000240344 8 1 0.000168262 0.000059943 -0.000021925 9 6 0.001218567 0.000119101 -0.000243065 10 1 0.000169368 -0.000059366 -0.000022643 11 6 0.005315151 0.001734628 -0.001835364 12 1 0.000104113 0.000216921 0.000084840 13 1 0.000955249 0.000097846 -0.000374048 14 6 0.005318607 -0.001718624 -0.001836051 15 1 0.000954884 -0.000095069 -0.000373974 16 1 0.000105270 -0.000216609 0.000084281 ------------------------------------------------------------------- Cartesian Forces: Max 0.006845791 RMS 0.001928457 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 = 0.006076864 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.99283 # 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 -1.702766 -0.667297 0.330082 2 1 0 -2.082865 -1.261925 -0.511470 3 1 0 -1.342918 -1.257809 1.183286 4 6 0 -1.704932 0.662665 0.329201 5 1 0 -2.086909 1.254926 -0.513168 6 1 0 -1.347089 1.255483 1.181651 7 6 0 1.240593 -0.721730 0.273154 8 1 0 1.811875 -1.189274 1.094435 9 6 0 1.238513 0.725002 0.273399 10 1 0 1.808206 1.193902 1.095010 11 6 0 0.553332 1.487442 -0.587474 12 1 0 0.014098 1.079556 -1.452891 13 1 0 0.516870 2.580428 -0.493758 14 6 0 0.557341 -1.485840 -0.587773 15 1 0 0.524046 -2.578958 -0.494421 16 1 0 0.016669 -1.079205 -1.452881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098302 0.000000 3 H 1.098250 1.849253 0.000000 4 C 1.329964 2.133919 2.132776 0.000000 5 H 2.133911 2.516855 3.121749 1.098301 0.000000 6 H 2.132781 3.121757 2.513296 1.098251 1.849255 7 C 2.944413 3.457286 2.791103 3.255121 3.949398 8 H 3.634474 4.213457 3.156789 4.047616 4.874322 9 C 3.254662 3.949108 3.379825 2.944634 3.458025 10 H 4.046739 4.873633 3.993528 3.634669 4.214485 11 C 3.251890 3.809768 3.777269 2.572996 2.651501 12 H 3.029539 3.281168 3.775473 2.510919 2.308259 13 H 4.019106 4.639247 4.582941 3.048193 2.921814 14 C 2.573044 2.650783 2.607611 3.251891 3.809124 15 H 3.048433 2.920763 2.836493 4.019306 4.638545 16 H 2.510992 2.308178 2.971490 3.028835 3.279675 6 7 8 9 10 6 H 0.000000 7 C 3.380952 0.000000 8 H 3.995435 1.104293 0.000000 9 C 2.791356 1.446733 2.160392 0.000000 10 H 3.157085 2.160389 2.383178 1.104293 0.000000 11 C 2.606763 2.468492 3.402581 1.338615 2.119347 12 H 2.970621 2.779956 3.855964 2.145921 3.118285 13 H 2.834928 3.466436 4.290693 2.133520 2.472689 14 C 3.777905 1.338616 2.119347 2.468488 3.402564 15 H 4.584027 2.133520 2.472689 3.466434 4.290668 16 H 3.775098 2.145921 3.118285 2.779947 3.855953 11 12 13 14 15 11 C 0.000000 12 H 1.098221 0.000000 13 H 1.097602 1.850765 0.000000 14 C 2.973285 2.761304 4.067557 0.000000 15 H 4.067570 3.816207 5.159391 1.097602 0.000000 16 H 2.761270 2.158763 3.816155 1.098221 1.850766 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): 4.0967157 3.2249818 2.1435140 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 138.9302929260 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.846930160339E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.05D-07 Max=3.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.56D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.05D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005870860 0.000035334 0.001713706 2 1 -0.000490562 -0.000001897 0.000141190 3 1 -0.000342482 0.000003922 0.000066441 4 6 -0.005871596 -0.000052942 0.001714152 5 1 -0.000491115 0.000000426 0.000141425 6 1 -0.000342155 -0.000005032 0.000066257 7 6 0.001316511 -0.000073633 -0.000264243 8 1 0.000172294 0.000046404 -0.000032748 9 6 0.001319440 0.000077687 -0.000266396 10 1 0.000173250 -0.000045853 -0.000033360 11 6 0.004350115 0.001292195 -0.001407243 12 1 0.000104072 0.000174049 0.000071406 13 1 0.000757827 0.000053184 -0.000286842 14 6 0.004352778 -0.001279096 -0.001407882 15 1 0.000757446 -0.000051027 -0.000286734 16 1 0.000105035 -0.000173720 0.000070872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005871596 RMS 0.001619080 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 = 0.006456518 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.24224 # 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 -1.721326 -0.667097 0.335244 2 1 0 -2.101149 -1.261949 -0.506221 3 1 0 -1.355587 -1.257923 1.185693 4 6 0 -1.723494 0.662410 0.334364 5 1 0 -2.105212 1.254895 -0.507910 6 1 0 -1.359745 1.255557 1.184052 7 6 0 1.245238 -0.721966 0.272229 8 1 0 1.818889 -1.187710 1.093097 9 6 0 1.243166 0.725252 0.272467 10 1 0 1.815255 1.192361 1.093650 11 6 0 0.566725 1.491042 -0.591571 12 1 0 0.017157 1.084820 -1.451128 13 1 0 0.543864 2.584884 -0.503443 14 6 0 0.570741 -1.489400 -0.591872 15 1 0 0.551033 -2.583332 -0.504104 16 1 0 0.019764 -1.084462 -1.451133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098261 0.000000 3 H 1.098228 1.848905 0.000000 4 C 1.329509 2.133627 2.132556 0.000000 5 H 2.133619 2.516848 3.121616 1.098260 0.000000 6 H 2.132561 3.121625 2.513485 1.098229 1.848907 7 C 2.967740 3.477911 2.808194 3.276237 3.967633 8 H 3.657663 4.234386 3.176602 4.067812 4.891637 9 C 3.275788 3.967337 3.394183 2.967971 3.478671 10 H 4.066961 4.890956 4.008317 3.657884 4.235442 11 C 3.278983 3.834553 3.796151 2.605589 2.683657 12 H 3.046746 3.299605 3.784930 2.529087 2.328741 13 H 4.050909 4.668429 4.607413 3.088486 2.964202 14 C 2.605628 2.682921 2.631360 3.278981 3.833919 15 H 3.088702 2.963128 2.871815 4.051092 4.667723 16 H 2.529175 2.328654 2.979014 3.046064 3.298149 6 7 8 9 10 6 H 0.000000 7 C 3.395285 0.000000 8 H 4.010180 1.104454 0.000000 9 C 2.808444 1.447219 2.159702 0.000000 10 H 3.176916 2.159699 2.380074 1.104454 0.000000 11 C 2.630509 2.470614 3.403195 1.338122 2.118492 12 H 2.978118 2.782556 3.857942 2.145500 3.117791 13 H 2.870275 3.468263 4.290349 2.132907 2.471085 14 C 3.796772 1.338122 2.118493 2.470612 3.403182 15 H 4.608472 2.132908 2.471086 3.468261 4.290330 16 H 3.784565 2.145498 3.117790 2.782548 3.857931 11 12 13 14 15 11 C 0.000000 12 H 1.098126 0.000000 13 H 1.097624 1.850869 0.000000 14 C 2.980445 2.769727 4.075332 0.000000 15 H 4.075343 3.825861 5.168220 1.097623 0.000000 16 H 2.769699 2.169284 3.825819 1.098125 1.850870 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): 4.0835301 3.1705961 2.1172259 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 138.6235155817 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.838835601098E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=5.97D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.48D-08 Max=6.03D-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 -0.005058680 0.000020981 0.001356700 2 1 -0.000442404 -0.000000479 0.000118407 3 1 -0.000308728 0.000004306 0.000052919 4 6 -0.005059243 -0.000036095 0.001356891 5 1 -0.000442781 -0.000000853 0.000118563 6 1 -0.000308507 -0.000005286 0.000052773 7 6 0.001405558 -0.000044133 -0.000282402 8 1 0.000173986 0.000034994 -0.000040120 9 6 0.001408128 0.000048379 -0.000284105 10 1 0.000174802 -0.000034470 -0.000040640 11 6 0.003539279 0.000932681 -0.001051995 12 1 0.000099812 0.000134010 0.000061504 13 1 0.000588666 0.000025747 -0.000213534 14 6 0.003541219 -0.000921999 -0.001052555 15 1 0.000588297 -0.000024109 -0.000213412 16 1 0.000100594 -0.000133674 0.000061005 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059243 RMS 0.001365689 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 = 0.006476225 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.49163 # 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 -1.740338 -0.666926 0.340061 2 1 0 -2.120651 -1.261922 -0.501041 3 1 0 -1.369065 -1.258008 1.187913 4 6 0 -1.742508 0.662182 0.339182 5 1 0 -2.124731 1.254809 -0.502725 6 1 0 -1.373214 1.255601 1.186266 7 6 0 1.251042 -0.722151 0.271059 8 1 0 1.827265 -1.186354 1.091187 9 6 0 1.248980 0.725454 0.271291 10 1 0 1.823667 1.191030 1.091718 11 6 0 0.579625 1.494052 -0.595129 12 1 0 0.020597 1.089416 -1.449217 13 1 0 0.568582 2.588472 -0.511851 14 6 0 0.583647 -1.492372 -0.595432 15 1 0 0.575742 -2.586845 -0.512508 16 1 0 0.023238 -1.089048 -1.449237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098231 0.000000 3 H 1.098214 1.848638 0.000000 4 C 1.329111 2.133341 2.132354 0.000000 5 H 2.133334 2.516735 3.121464 1.098230 0.000000 6 H 2.132359 3.121472 2.513613 1.098215 1.848640 7 C 2.992685 3.500830 2.827141 3.298842 3.987851 8 H 3.682633 4.257575 3.198595 4.089728 4.911019 9 C 3.298405 3.987552 3.410055 2.992927 3.501606 10 H 4.088903 4.910347 4.024994 3.682879 4.258658 11 C 3.305546 3.859500 3.814507 2.637659 2.716490 12 H 3.063844 3.318549 3.794207 2.547437 2.350667 13 H 4.080990 4.696554 4.630235 3.126657 3.005441 14 C 2.637691 2.715740 2.654869 3.305541 3.858874 15 H 3.126850 3.004345 2.905084 4.081156 4.695845 16 H 2.547543 2.350579 2.986907 3.063186 3.317126 6 7 8 9 10 6 H 0.000000 7 C 3.411133 0.000000 8 H 4.026816 1.104594 0.000000 9 C 2.827390 1.447606 2.159086 0.000000 10 H 3.198931 2.159084 2.377387 1.104594 0.000000 11 C 2.654017 2.472375 3.403652 1.337708 2.117762 12 H 2.985983 2.784801 3.859641 2.145120 3.117329 13 H 2.903570 3.469715 4.289909 2.132390 2.469719 14 C 3.815116 1.337708 2.117763 2.472373 3.403642 15 H 4.631269 2.132391 2.469721 3.469714 4.289895 16 H 3.793855 2.145119 3.117328 2.784794 3.859632 11 12 13 14 15 11 C 0.000000 12 H 1.098049 0.000000 13 H 1.097639 1.850976 0.000000 14 C 2.986427 2.776977 4.081727 0.000000 15 H 4.081735 3.834123 5.175321 1.097638 0.000000 16 H 2.776955 2.178466 3.834090 1.098048 1.850977 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): 4.0730265 3.1157797 2.0908116 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 138.3181238527 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000147 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) = 0.832005256621E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=5.91D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.42D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004387234 0.000010978 0.001063589 2 1 -0.000397978 0.000000324 0.000098891 3 1 -0.000277119 0.000004335 0.000039902 4 6 -0.004387688 -0.000024043 0.001063590 5 1 -0.000398233 -0.000001529 0.000098988 6 1 -0.000276977 -0.000005197 0.000039782 7 6 0.001472351 -0.000023302 -0.000293579 8 1 0.000175312 0.000025696 -0.000046186 9 6 0.001474595 0.000027676 -0.000294936 10 1 0.000175999 -0.000025193 -0.000046627 11 6 0.002870356 0.000651668 -0.000762152 12 1 0.000090980 0.000099187 0.000056044 13 1 0.000451343 0.000010996 -0.000155190 14 6 0.002871686 -0.000642971 -0.000762633 15 1 0.000451006 -0.000009766 -0.000155071 16 1 0.000091600 -0.000098859 0.000055589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387688 RMS 0.001162112 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 = 0.006155289 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.74099 # 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 -1.759740 -0.666781 0.344467 2 1 0 -2.141238 -1.261859 -0.496014 3 1 0 -1.383209 -1.258073 1.189840 4 6 0 -1.761912 0.661980 0.343588 5 1 0 -2.145331 1.254685 -0.497693 6 1 0 -1.387351 1.255624 1.188187 7 6 0 1.258076 -0.722295 0.269631 8 1 0 1.837164 -1.185228 1.088616 9 6 0 1.256023 0.725618 0.269857 10 1 0 1.833603 1.189933 1.089126 11 6 0 0.591906 1.496464 -0.598064 12 1 0 0.024168 1.093211 -1.446971 13 1 0 0.590792 2.591255 -0.518916 14 6 0 0.595932 -1.494746 -0.598371 15 1 0 0.597940 -2.589561 -0.519569 16 1 0 0.026841 -1.092833 -1.447007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098210 0.000000 3 H 1.098206 1.848438 0.000000 4 C 1.328763 2.133067 2.132173 0.000000 5 H 2.133060 2.516547 3.121305 1.098209 0.000000 6 H 2.132178 3.121314 2.513701 1.098207 1.848439 7 C 3.019254 3.526000 2.847846 3.322952 4.010039 8 H 3.709483 4.283060 3.222787 4.113464 4.932527 9 C 3.322525 4.009739 3.427382 3.019506 3.526792 10 H 4.112666 4.931867 4.043607 3.709756 4.284169 11 C 3.331401 3.884435 3.832121 2.668994 2.749727 12 H 3.080447 3.337612 3.802896 2.565569 2.373590 13 H 4.109165 4.723452 4.651220 3.162472 3.045200 14 C 2.669019 2.748965 2.677818 3.331393 3.883817 15 H 3.162641 3.044084 2.935965 4.109314 4.722737 16 H 2.565692 2.373505 2.994747 3.079811 3.336221 6 7 8 9 10 6 H 0.000000 7 C 3.428438 0.000000 8 H 4.045388 1.104711 0.000000 9 C 2.848098 1.447914 2.158570 0.000000 10 H 3.223146 2.158568 2.375164 1.104711 0.000000 11 C 2.676967 2.473776 3.403972 1.337364 2.117164 12 H 2.993797 2.786631 3.861016 2.144783 3.116921 13 H 2.934477 3.470834 4.289455 2.131970 2.468619 14 C 3.832719 1.337364 2.117164 2.473774 3.403965 15 H 4.652232 2.131971 2.468620 3.470833 4.289445 16 H 3.802557 2.144781 3.116920 2.786625 3.861008 11 12 13 14 15 11 C 0.000000 12 H 1.097990 0.000000 13 H 1.097649 1.851077 0.000000 14 C 2.991213 2.782905 4.086777 0.000000 15 H 4.086783 3.840846 5.180821 1.097649 0.000000 16 H 2.782887 2.186046 3.840821 1.097990 1.851078 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): 4.0652836 3.0608736 2.0643724 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 138.0158868390 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.826178278548E-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=1.41D-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=8.37D-08 Max=5.22D-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 -0.003836738 0.000004050 0.000826689 2 1 -0.000358538 0.000000824 0.000082766 3 1 -0.000248344 0.000004190 0.000027955 4 6 -0.003837114 -0.000015440 0.000826545 5 1 -0.000358707 -0.000001917 0.000082818 6 1 -0.000248257 -0.000004946 0.000027852 7 6 0.001511879 -0.000009298 -0.000299145 8 1 0.000176757 0.000018570 -0.000052047 9 6 0.001513829 0.000013732 -0.000300231 10 1 0.000177330 -0.000018083 -0.000052424 11 6 0.002329798 0.000442184 -0.000529469 12 1 0.000078509 0.000071234 0.000055296 13 1 0.000345124 0.000004055 -0.000110858 14 6 0.002330651 -0.000435093 -0.000529884 15 1 0.000344828 -0.000003130 -0.000110749 16 1 0.000078994 -0.000070931 0.000054886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837114 RMS 0.001001352 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 = 0.005652409 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.99034 # 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 -1.779426 -0.666659 0.348408 2 1 0 -2.162745 -1.261774 -0.491199 3 1 0 -1.397827 -1.258127 1.191378 4 6 0 -1.781598 0.661799 0.347528 5 1 0 -2.166850 1.254535 -0.492877 6 1 0 -1.401963 1.255635 1.189719 7 6 0 1.266317 -0.722406 0.267944 8 1 0 1.848707 -1.184330 1.085283 9 6 0 1.264274 0.725753 0.268165 10 1 0 1.845181 1.189069 1.085772 11 6 0 0.603467 1.498318 -0.600317 12 1 0 0.027548 1.096184 -1.444177 13 1 0 0.610506 2.593343 -0.524669 14 6 0 0.607496 -1.496566 -0.600627 15 1 0 0.617641 -2.591590 -0.525318 16 1 0 0.030251 -1.095796 -1.444229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098197 0.000000 3 H 1.098203 1.848290 0.000000 4 C 1.328460 2.132807 2.132012 0.000000 5 H 2.132801 2.516312 3.121150 1.098196 0.000000 6 H 2.132017 3.121157 2.513766 1.098203 1.848291 7 C 3.047315 3.553264 2.870086 3.348454 4.034077 8 H 3.738224 4.310805 3.249106 4.139033 4.956142 9 C 3.348038 4.033777 3.445996 3.047577 3.554069 10 H 4.138261 4.955496 4.064114 3.738522 4.311938 11 C 3.356394 3.909213 3.848810 2.699391 2.783097 12 H 3.096147 3.356414 3.810593 2.583003 2.396962 13 H 4.135414 4.749102 4.670336 3.195896 3.083362 14 C 2.699409 2.782325 2.699899 3.356383 3.908600 15 H 3.196042 3.082226 2.964334 4.135546 4.748380 16 H 2.583145 2.396882 3.002029 3.095534 3.355053 6 7 8 9 10 6 H 0.000000 7 C 3.447032 0.000000 8 H 4.065857 1.104806 0.000000 9 C 2.870341 1.448160 2.158162 0.000000 10 H 3.249489 2.158161 2.373402 1.104806 0.000000 11 C 2.699051 2.474846 3.404185 1.337080 2.116692 12 H 3.001055 2.788042 3.862064 2.144487 3.116578 13 H 2.962873 3.471673 4.289045 2.131640 2.467778 14 C 3.849399 1.337081 2.116693 2.474845 3.404179 15 H 4.671326 2.131641 2.467780 3.471673 4.289037 16 H 3.810269 2.144485 3.116577 2.788037 3.862057 11 12 13 14 15 11 C 0.000000 12 H 1.097950 0.000000 13 H 1.097658 1.851167 0.000000 14 C 2.994887 2.787520 4.090615 0.000000 15 H 4.090620 3.846061 5.184938 1.097657 0.000000 16 H 2.787506 2.191982 3.846042 1.097949 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): 4.0602226 3.0063280 2.0380371 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 137.7186724276 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.821132901221E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.33D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.85D-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 -0.003388348 -0.000000748 0.000638175 2 1 -0.000324606 0.000001207 0.000069940 3 1 -0.000222559 0.000004023 0.000017278 4 6 -0.003388657 -0.000009282 0.000637925 5 1 -0.000324716 -0.000002202 0.000069958 6 1 -0.000222507 -0.000004687 0.000017186 7 6 0.001524542 -0.000000967 -0.000301739 8 1 0.000177872 0.000013561 -0.000058069 9 6 0.001526229 0.000005398 -0.000302616 10 1 0.000178348 -0.000013085 -0.000058396 11 6 0.001901587 0.000293744 -0.000344901 12 1 0.000064250 0.000050624 0.000058572 13 1 0.000266048 0.000001092 -0.000078171 14 6 0.001902099 -0.000287936 -0.000345268 15 1 0.000265791 -0.000000385 -0.000078078 16 1 0.000064628 -0.000050356 0.000058204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388657 RMS 0.000875839 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 = 0.005183306 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.23969 # 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 -1.799267 -0.666556 0.351855 2 1 0 -2.185010 -1.261677 -0.486628 3 1 0 -1.412697 -1.258174 1.192450 4 6 0 -1.801441 0.661637 0.350973 5 1 0 -2.189124 1.254370 -0.488306 6 1 0 -1.416828 1.255640 1.190785 7 6 0 1.275666 -0.722490 0.266005 8 1 0 1.861929 -1.183635 1.081114 9 6 0 1.273632 0.725865 0.266220 10 1 0 1.858436 1.188410 1.081584 11 6 0 0.614257 1.499702 -0.601859 12 1 0 0.030425 1.098422 -1.440640 13 1 0 0.627933 2.594873 -0.529198 14 6 0 0.618287 -1.497917 -0.602171 15 1 0 0.635054 -2.593067 -0.529843 16 1 0 0.033156 -1.098024 -1.440708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098190 0.000000 3 H 1.098203 1.848184 0.000000 4 C 1.328195 2.132566 2.131873 0.000000 5 H 2.132560 2.516051 3.121003 1.098189 0.000000 6 H 2.131877 3.121010 2.513818 1.098204 1.848185 7 C 3.076640 3.582381 2.893536 3.375147 4.059769 8 H 3.768759 4.340693 3.277365 4.166343 4.981764 9 C 3.374742 4.059471 3.465643 3.076912 3.583198 10 H 4.165597 4.981132 4.086365 3.769083 4.341848 11 C 3.380435 3.933749 3.864449 2.728707 2.816385 12 H 3.110620 3.374664 3.816977 2.599306 2.420259 13 H 4.159865 4.773619 4.687667 3.227067 3.120004 14 C 2.728717 2.815605 2.720852 3.380420 3.933142 15 H 3.227190 3.118850 2.990237 4.159981 4.772890 16 H 2.599465 2.420187 3.008265 3.110028 3.373330 6 7 8 9 10 6 H 0.000000 7 C 3.466662 0.000000 8 H 4.088072 1.104881 0.000000 9 C 2.893797 1.448357 2.157854 0.000000 10 H 3.277774 2.157854 2.372047 1.104881 0.000000 11 C 2.720008 2.475639 3.404317 1.336847 2.116333 12 H 3.007267 2.789083 3.862827 2.144233 3.116302 13 H 2.988802 3.472291 4.288703 2.131387 2.467164 14 C 3.865030 1.336847 2.116333 2.475638 3.404314 15 H 4.688638 2.131388 2.467165 3.472292 4.288698 16 H 3.816667 2.144231 3.116300 2.789078 3.862821 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 2.790983 4.093452 0.000000 15 H 4.093455 3.849964 5.187945 1.097664 0.000000 16 H 2.790972 2.196448 3.849948 1.097924 1.851246 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): 4.0576142 2.9526002 2.0119308 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 137.4280358761 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.816690575881E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=8.30D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-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 -0.003024124 -0.000004129 0.000490027 2 1 -0.000296120 0.000001582 0.000060150 3 1 -0.000199652 0.000003945 0.000007828 4 6 -0.003024367 -0.000004796 0.000489696 5 1 -0.000296188 -0.000002492 0.000060142 6 1 -0.000199619 -0.000004532 0.000007741 7 6 0.001514716 0.000002753 -0.000303644 8 1 0.000177986 0.000010419 -0.000064236 9 6 0.001516171 0.000001624 -0.000304357 10 1 0.000178380 -0.000009953 -0.000064526 11 6 0.001567519 0.000193311 -0.000199377 12 1 0.000050153 0.000036650 0.000064568 13 1 0.000208558 -0.000000158 -0.000054305 14 6 0.001567803 -0.000188511 -0.000199714 15 1 0.000208337 0.000000709 -0.000054227 16 1 0.000050449 -0.000036422 0.000064235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024367 RMS 0.000778100 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 = 0.004918769 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.48906 # 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 -1.819149 -0.666469 0.354805 2 1 0 -2.207900 -1.261576 -0.482294 3 1 0 -1.427593 -1.258218 1.193004 4 6 0 -1.821324 0.661492 0.353921 5 1 0 -2.212020 1.254199 -0.483974 6 1 0 -1.431721 1.255642 1.191331 7 6 0 1.285974 -0.722555 0.263823 8 1 0 1.876766 -1.183099 1.076078 9 6 0 1.283949 0.725959 0.264034 10 1 0 1.873306 1.187915 1.076530 11 6 0 0.624274 1.500723 -0.602692 12 1 0 0.032567 1.100078 -1.436226 13 1 0 0.643384 2.595988 -0.532616 14 6 0 0.628305 -1.498907 -0.603007 15 1 0 0.650491 -2.594135 -0.533257 16 1 0 0.035323 -1.099672 -1.436310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098187 0.000000 3 H 1.098207 1.848111 0.000000 4 C 1.327963 2.132343 2.131752 0.000000 5 H 2.132338 2.515779 3.120868 1.098187 0.000000 6 H 2.131757 3.120875 2.513863 1.098207 1.848111 7 C 3.106962 3.613086 2.917834 3.402793 4.086896 8 H 3.800911 4.372548 3.307280 4.195222 5.009227 9 C 3.402398 4.086602 3.486030 3.107243 3.613912 10 H 4.194502 5.008610 4.110117 3.801259 4.373723 11 C 3.403504 3.958030 3.878974 2.756877 2.849462 12 H 3.123674 3.392210 3.821843 2.614173 2.443095 13 H 4.182728 4.797202 4.703362 3.256227 3.155329 14 C 2.756880 2.848676 2.740493 3.403486 3.957425 15 H 3.256328 3.154158 3.013816 4.182829 4.796465 16 H 2.614350 2.443033 3.013064 3.123102 3.390901 6 7 8 9 10 6 H 0.000000 7 C 3.487033 0.000000 8 H 4.111791 1.104941 0.000000 9 C 2.918100 1.448516 2.157626 0.000000 10 H 3.307713 2.157626 2.371017 1.104941 0.000000 11 C 2.739653 2.476219 3.404395 1.336655 2.116062 12 H 3.012042 2.789837 3.863372 2.144017 3.116084 13 H 3.012405 3.472746 4.288429 2.131193 2.466724 14 C 3.879549 1.336655 2.116062 2.476219 3.404393 15 H 4.704316 2.131194 2.466725 3.472746 4.288426 16 H 3.821547 2.144015 3.116082 2.789833 3.863367 11 12 13 14 15 11 C 0.000000 12 H 1.097912 0.000000 13 H 1.097671 1.851311 0.000000 14 C 2.999633 2.793544 4.095528 0.000000 15 H 4.095530 3.852842 5.190127 1.097670 0.000000 16 H 2.793535 2.199752 3.852831 1.097912 1.851312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571365 2.9000691 1.9861535 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 137.1449944856 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.812714078694E-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=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=8.26D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.62D-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 -0.002727531 -0.000006631 0.000374402 2 1 -0.000272586 0.000002012 0.000053035 3 1 -0.000179379 0.000004025 -0.000000581 4 6 -0.002727703 -0.000001394 0.000374007 5 1 -0.000272623 -0.000002851 0.000053008 6 1 -0.000179354 -0.000004545 -0.000000668 7 6 0.001488460 0.000003015 -0.000305952 8 1 0.000176676 0.000008753 -0.000070388 9 6 0.001489707 0.000001271 -0.000306532 10 1 0.000177002 -0.000008298 -0.000070647 11 6 0.001308881 0.000127533 -0.000084732 12 1 0.000037620 0.000027886 0.000071924 13 1 0.000167069 -0.000000725 -0.000036756 14 6 0.001309026 -0.000123522 -0.000085049 15 1 0.000166882 0.000001167 -0.000036693 16 1 0.000037853 -0.000027695 0.000071621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727703 RMS 0.000701476 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 = 0.005072976 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.73844 # 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 -1.838978 -0.666397 0.357281 2 1 0 -2.231324 -1.261476 -0.478161 3 1 0 -1.442310 -1.258259 1.193000 4 6 0 -1.841153 0.661361 0.356394 5 1 0 -2.235450 1.254027 -0.479844 6 1 0 -1.446435 1.255641 1.191320 7 6 0 1.297080 -0.722604 0.261413 8 1 0 1.893083 -1.182678 1.070185 9 6 0 1.295064 0.726039 0.261620 10 1 0 1.889653 1.187540 1.070621 11 6 0 0.633557 1.501487 -0.602849 12 1 0 0.033849 1.101321 -1.430873 13 1 0 0.657190 2.596812 -0.535039 14 6 0 0.637589 -1.499643 -0.603167 15 1 0 0.664283 -2.594917 -0.535677 16 1 0 0.036628 -1.100909 -1.430972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098188 0.000000 3 H 1.098213 1.848062 0.000000 4 C 1.327761 2.132140 2.131649 0.000000 5 H 2.132135 2.515508 3.120747 1.098188 0.000000 6 H 2.131653 3.120753 2.513904 1.098214 1.848063 7 C 3.138026 3.645132 2.942624 3.431164 4.115252 8 H 3.834457 4.406169 3.338509 4.225459 5.038344 9 C 3.430779 4.114961 3.506868 3.138315 3.645966 10 H 4.224763 5.037744 4.135080 3.834827 4.407361 11 C 3.425639 3.982092 3.892363 2.783909 2.882285 12 H 3.135252 3.409029 3.825098 2.627455 2.465257 13 H 4.204238 4.820076 4.717582 3.283647 3.189589 14 C 2.783907 2.881494 2.758706 3.425618 3.981490 15 H 3.283729 3.188403 3.035245 4.204325 4.819330 16 H 2.627650 2.465205 3.016164 3.134698 3.407742 6 7 8 9 10 6 H 0.000000 7 C 3.507856 0.000000 8 H 4.136721 1.104989 0.000000 9 C 2.942896 1.448645 2.157454 0.000000 10 H 3.338965 2.157454 2.370221 1.104989 0.000000 11 C 2.757870 2.476649 3.404438 1.336494 2.115855 12 H 3.015120 2.790392 3.863767 2.143836 3.115913 13 H 3.033857 3.473084 4.288208 2.131042 2.466405 14 C 3.892933 1.336495 2.115855 2.476650 3.404436 15 H 4.718522 2.131042 2.466406 3.473085 4.288205 16 H 3.824816 2.143834 3.115911 2.790389 3.863763 11 12 13 14 15 11 C 0.000000 12 H 1.097910 0.000000 13 H 1.097676 1.851368 0.000000 14 C 3.001133 2.795463 4.097068 0.000000 15 H 4.097070 3.854997 5.191734 1.097676 0.000000 16 H 2.795456 2.202231 3.854987 1.097909 1.851369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584504 2.8489953 1.9607763 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 136.8700453878 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.809101367729E-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=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.24D-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=9.51D-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 -0.002484081 -0.000008650 0.000284176 2 1 -0.000253279 0.000002550 0.000048213 3 1 -0.000161433 0.000004297 -0.000008208 4 6 -0.002484182 0.000001364 0.000283733 5 1 -0.000253292 -0.000003327 0.000048171 6 1 -0.000161408 -0.000004761 -0.000008296 7 6 0.001451555 0.000000921 -0.000308711 8 1 0.000173889 0.000008134 -0.000076328 9 6 0.001452612 0.000003249 -0.000309184 10 1 0.000174159 -0.000007690 -0.000076563 11 6 0.001108462 0.000084864 0.000005824 12 1 0.000027314 0.000022755 0.000079604 13 1 0.000136906 -0.000001008 -0.000023663 14 6 0.001108529 -0.000081475 0.000005517 15 1 0.000136748 0.000001371 -0.000023612 16 1 0.000027501 -0.000022594 0.000079327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484182 RMS 0.000640539 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 = 0.005724001 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.98784 # 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 -1.858689 -0.666338 0.359314 2 1 0 -2.255235 -1.261382 -0.474173 3 1 0 -1.456670 -1.258296 1.192415 4 6 0 -1.860865 0.661243 0.358423 5 1 0 -2.259363 1.253860 -0.475861 6 1 0 -1.460792 1.255639 1.190726 7 6 0 1.308832 -0.722640 0.258790 8 1 0 1.910707 -1.182336 1.063475 9 6 0 1.306824 0.726109 0.258993 10 1 0 1.907305 1.187246 1.063895 11 6 0 0.642166 1.502080 -0.602374 12 1 0 0.034235 1.102292 -1.424571 13 1 0 0.669643 2.597442 -0.536576 14 6 0 0.646198 -1.500209 -0.602695 15 1 0 0.676723 -2.595510 -0.537211 16 1 0 0.037034 -1.101875 -1.424684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098192 0.000000 3 H 1.098222 1.848034 0.000000 4 C 1.327583 2.131955 2.131560 0.000000 5 H 2.131951 2.515246 3.120639 1.098192 0.000000 6 H 2.131564 3.120645 2.513939 1.098222 1.848035 7 C 3.169616 3.678322 2.967589 3.460063 4.144669 8 H 3.869165 4.441360 3.370700 4.256834 5.068934 9 C 3.459688 4.144384 3.527894 3.169913 3.679161 10 H 4.256162 5.068349 4.160951 3.869557 4.442568 11 C 3.446904 4.006006 3.904619 2.809857 2.914873 12 H 3.145386 3.425183 3.826720 2.639127 2.486687 13 H 4.224611 4.842451 4.730469 3.309586 3.223038 14 C 2.809850 2.914081 2.775427 3.446881 4.005405 15 H 3.309649 3.221839 3.054687 4.224684 4.841695 16 H 2.639338 2.486646 3.017420 3.144849 3.423915 6 7 8 9 10 6 H 0.000000 7 C 3.528868 0.000000 8 H 4.162562 1.105030 0.000000 9 C 2.967866 1.448750 2.157319 0.000000 10 H 3.371177 2.157319 2.369584 1.105030 0.000000 11 C 2.774594 2.476979 3.404458 1.336359 2.115692 12 H 3.016355 2.790820 3.864071 2.143685 3.115778 13 H 3.053320 3.473344 4.288021 2.130920 2.466165 14 C 3.905184 1.336359 2.115692 2.476979 3.404457 15 H 4.731394 2.130921 2.466166 3.473344 4.288020 16 H 3.826451 2.143683 3.115776 2.790818 3.864067 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 2.796961 4.098252 0.000000 15 H 4.098253 3.856674 5.192957 1.097681 0.000000 16 H 2.796956 2.204169 3.856667 1.097914 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): 4.0612556 2.7995256 1.9358459 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 136.6033197605 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.805777937015E-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=1.80D-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=8.21D-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=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002281742 -0.000010475 0.000213315 2 1 -0.000237421 0.000003234 0.000045347 3 1 -0.000145477 0.000004782 -0.000015335 4 6 -0.002281767 0.000003806 0.000212834 5 1 -0.000237413 -0.000003958 0.000045293 6 1 -0.000145447 -0.000005200 -0.000015425 7 6 0.001408495 -0.000002608 -0.000311506 8 1 0.000169827 0.000008180 -0.000081898 9 6 0.001409384 0.000006649 -0.000311891 10 1 0.000170049 -0.000007749 -0.000082111 11 6 0.000951843 0.000056606 0.000077714 12 1 0.000019319 0.000019922 0.000086980 13 1 0.000114570 -0.000001173 -0.000013745 14 6 0.000951873 -0.000053703 0.000077410 15 1 0.000114437 0.000001478 -0.000013706 16 1 0.000019470 -0.000019793 0.000086726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281767 RMS 0.000591129 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 = 0.006730842 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.23726 # 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 -1.878239 -0.666288 0.360943 2 1 0 -2.279620 -1.261296 -0.470261 3 1 0 -1.470521 -1.258330 1.191225 4 6 0 -1.880415 0.661137 0.360048 5 1 0 -2.283748 1.253699 -0.471957 6 1 0 -1.474640 1.255636 1.189526 7 6 0 1.321101 -0.722666 0.255970 8 1 0 1.929455 -1.182044 1.056000 9 6 0 1.319100 0.726170 0.256170 10 1 0 1.926078 1.187005 1.056407 11 6 0 0.650167 1.502561 -0.601320 12 1 0 0.033749 1.103093 -1.417344 13 1 0 0.680984 2.597947 -0.537331 14 6 0 0.654199 -1.500666 -0.601644 15 1 0 0.688052 -2.595980 -0.537964 16 1 0 0.036567 -1.102675 -1.417471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098199 0.000000 3 H 1.098233 1.848022 0.000000 4 C 1.327427 2.131789 2.131483 0.000000 5 H 2.131785 2.514998 3.120545 1.098198 0.000000 6 H 2.131487 3.120550 2.513970 1.098233 1.848022 7 C 3.201559 3.712509 2.992456 3.489333 4.175025 8 H 3.904824 4.477953 3.403520 4.289146 5.100841 9 C 3.488968 4.174746 3.548881 3.201861 3.713351 10 H 4.288496 5.100273 4.187449 3.905232 4.479172 11 C 3.467376 4.029855 3.915745 2.834796 2.947292 12 H 3.154158 3.440781 3.826719 2.649239 2.507435 13 H 4.244025 4.864506 4.742125 3.334259 3.255905 14 C 2.834785 2.946498 2.790617 3.467349 4.029253 15 H 3.334306 3.254695 3.072270 4.244085 4.863741 16 H 2.649466 2.507406 3.016759 3.153636 3.439528 6 7 8 9 10 6 H 0.000000 7 C 3.549841 0.000000 8 H 4.189030 1.105066 0.000000 9 C 2.992737 1.448837 2.157206 0.000000 10 H 3.404014 2.157207 2.369051 1.105066 0.000000 11 C 2.789786 2.477244 3.404467 1.336243 2.115558 12 H 3.015672 2.791174 3.864322 2.143560 3.115669 13 H 3.070920 3.473549 4.287856 2.130818 2.465972 14 C 3.916305 1.336243 2.115558 2.477244 3.404466 15 H 4.743037 2.130819 2.465972 3.473550 4.287855 16 H 3.826462 2.143558 3.115668 2.791171 3.864319 11 12 13 14 15 11 C 0.000000 12 H 1.097926 0.000000 13 H 1.097686 1.851465 0.000000 14 C 3.003230 2.798193 4.099205 0.000000 15 H 4.099206 3.858052 5.193932 1.097685 0.000000 16 H 2.798189 2.205770 3.858046 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): 4.0653162 2.7517191 1.9113924 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 136.3447503262 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000349 -0.000001 0.000056 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802689686408E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-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=8.19D-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 -0.002110925 -0.000012333 0.000156985 2 1 -0.000224295 0.000004110 0.000044180 3 1 -0.000131186 0.000005507 -0.000022255 4 6 -0.002110870 0.000006186 0.000156475 5 1 -0.000224268 -0.000004786 0.000044116 6 1 -0.000131147 -0.000005886 -0.000022347 7 6 0.001362355 -0.000006910 -0.000313918 8 1 0.000164781 0.000008606 -0.000087001 9 6 0.001363087 0.000010815 -0.000314228 10 1 0.000164964 -0.000008188 -0.000087192 11 6 0.000827725 0.000036898 0.000135223 12 1 0.000013398 0.000018440 0.000093757 13 1 0.000097611 -0.000001304 -0.000006135 14 6 0.000827742 -0.000034387 0.000134922 15 1 0.000097502 0.000001566 -0.000006107 16 1 0.000013524 -0.000018334 0.000093525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110925 RMS 0.000550175 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 = 0.008059535 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.48669 # 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 -1.897603 -0.666248 0.362203 2 1 0 -2.304496 -1.261218 -0.466353 3 1 0 -1.483731 -1.258360 1.189403 4 6 0 -1.899777 0.661040 0.361304 5 1 0 -2.308623 1.253546 -0.468057 6 1 0 -1.487845 1.255630 1.187694 7 6 0 1.333780 -0.722684 0.252970 8 1 0 1.949159 -1.181785 1.047815 9 6 0 1.331786 0.726224 0.253167 10 1 0 1.945804 1.186800 1.048210 11 6 0 0.657624 1.502970 -0.599738 12 1 0 0.032447 1.103787 -1.409232 13 1 0 0.691399 2.598368 -0.537396 14 6 0 0.661657 -1.501052 -0.600065 15 1 0 0.698456 -2.596370 -0.538028 16 1 0 0.035283 -1.103370 -1.409372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098207 0.000000 3 H 1.098247 1.848023 0.000000 4 C 1.327289 2.131640 2.131416 0.000000 5 H 2.131637 2.514768 3.120463 1.098207 0.000000 6 H 2.131420 3.120467 2.513994 1.098247 1.848024 7 C 3.233722 3.747599 3.016989 3.518852 4.206242 8 H 3.941245 4.515815 3.436661 4.322222 5.133946 9 C 3.518496 4.205969 3.569628 3.234028 3.748441 10 H 4.321593 5.133395 4.214315 3.941669 4.517042 11 C 3.487122 4.053725 3.925731 2.858802 2.979627 12 H 3.161661 3.455948 3.825106 2.657877 2.527617 13 H 4.262619 4.886393 4.752617 3.357840 3.288386 14 C 2.858788 2.978835 2.804244 3.487092 4.053122 15 H 3.357873 3.287170 3.088079 4.262667 4.885619 16 H 2.658120 2.527600 3.014142 3.161153 3.454710 6 7 8 9 10 6 H 0.000000 7 C 3.570575 0.000000 8 H 4.215869 1.105098 0.000000 9 C 3.017272 1.448910 2.157107 0.000000 10 H 3.437171 2.157107 2.368588 1.105098 0.000000 11 C 2.803414 2.477466 3.404467 1.336142 2.115443 12 H 3.013034 2.791484 3.864544 2.143457 3.115581 13 H 3.086743 3.473718 4.287704 2.130730 2.465806 14 C 3.926288 1.336142 2.115443 2.477466 3.404467 15 H 4.753518 2.130730 2.465807 3.473719 4.287704 16 H 3.824860 2.143455 3.115579 2.791482 3.864541 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 2.799258 4.100007 0.000000 15 H 4.100008 3.859239 5.194742 1.097690 0.000000 16 H 2.799254 2.207159 3.859235 1.097940 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): 4.0704623 2.7055782 1.8874347 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 136.0941950443 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000375 -0.000001 0.000064 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799797154619E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-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 -0.001964215 -0.000014416 0.000111454 2 1 -0.000213283 0.000005232 0.000044554 3 1 -0.000118275 0.000006506 -0.000029262 4 6 -0.001964081 0.000008720 0.000110925 5 1 -0.000213238 -0.000005862 0.000044482 6 1 -0.000118224 -0.000006854 -0.000029357 7 6 0.001315024 -0.000011559 -0.000315706 8 1 0.000159030 0.000009232 -0.000091609 9 6 0.001315613 0.000015328 -0.000315953 10 1 0.000159181 -0.000008828 -0.000091781 11 6 0.000727637 0.000022138 0.000181741 12 1 0.000009203 0.000017702 0.000099854 13 1 0.000084375 -0.000001447 -0.000000222 14 6 0.000727657 -0.000019949 0.000181440 15 1 0.000084287 0.000001674 -0.000000203 16 1 0.000009309 -0.000017617 0.000099643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964215 RMS 0.000515465 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 = 0.009677059 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.73613 # 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 -1.916762 -0.666215 0.363126 2 1 0 -2.329902 -1.261151 -0.462370 3 1 0 -1.496175 -1.258385 1.186912 4 6 0 -1.918933 0.660951 0.362222 5 1 0 -2.334026 1.253402 -0.464083 6 1 0 -1.500283 1.255622 1.185192 7 6 0 1.346785 -0.722696 0.249806 8 1 0 1.969668 -1.181549 1.038968 9 6 0 1.344795 0.726272 0.250001 10 1 0 1.966334 1.186621 1.039352 11 6 0 0.664593 1.503329 -0.597670 12 1 0 0.030397 1.104411 -1.400276 13 1 0 0.701028 2.598731 -0.536851 14 6 0 0.668626 -1.501390 -0.598001 15 1 0 0.708077 -2.596704 -0.537482 16 1 0 0.033248 -1.103997 -1.400427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098216 0.000000 3 H 1.098263 1.848037 0.000000 4 C 1.327168 2.131508 2.131358 0.000000 5 H 2.131505 2.514557 3.120393 1.098216 0.000000 6 H 2.131362 3.120397 2.514011 1.098263 1.848037 7 C 3.266001 3.783537 3.040978 3.548525 4.238274 8 H 3.978275 4.554850 3.469850 4.355917 5.168165 9 C 3.548179 4.238010 3.589955 3.266311 3.784377 10 H 4.355309 5.167631 4.241320 3.978710 4.556081 11 C 3.506201 4.077703 3.934554 2.881944 3.011980 12 H 3.167985 3.470816 3.821880 2.665135 2.547381 13 H 4.280497 4.908235 4.761974 3.380461 3.320656 14 C 2.881929 3.011193 2.816262 3.506167 4.077098 15 H 3.380482 3.319436 3.102154 4.280533 4.907453 16 H 2.665392 2.547376 3.009534 3.167489 3.469590 6 7 8 9 10 6 H 0.000000 7 C 3.590889 0.000000 8 H 4.242847 1.105127 0.000000 9 C 3.041261 1.448970 2.157016 0.000000 10 H 3.470370 2.157016 2.368173 1.105127 0.000000 11 C 2.815430 2.477658 3.404464 1.336053 2.115343 12 H 3.008404 2.791768 3.864751 2.143373 3.115509 13 H 3.100830 3.473861 4.287560 2.130651 2.465658 14 C 3.935106 1.336053 2.115343 2.477658 3.404464 15 H 4.762864 2.130652 2.465658 3.473862 4.287560 16 H 3.821642 2.143371 3.115507 2.791766 3.864748 11 12 13 14 15 11 C 0.000000 12 H 1.097960 0.000000 13 H 1.097694 1.851551 0.000000 14 C 3.004722 2.800211 4.100705 0.000000 15 H 4.100705 3.860300 5.195440 1.097694 0.000000 16 H 2.800208 2.208410 3.860297 1.097959 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): 4.0765786 2.6610750 1.8639852 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 135.8515133484 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000395 -0.000001 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) = 0.797071186401E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=8.16D-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 -0.001835999 -0.000016908 0.000073911 2 1 -0.000203874 0.000006666 0.000046412 3 1 -0.000106519 0.000007837 -0.000036659 4 6 -0.001835786 0.000011606 0.000073368 5 1 -0.000203812 -0.000007253 0.000046333 6 1 -0.000106455 -0.000008161 -0.000036757 7 6 0.001267598 -0.000016309 -0.000316822 8 1 0.000152794 0.000009950 -0.000095751 9 6 0.001268053 0.000019942 -0.000317011 10 1 0.000152917 -0.000009559 -0.000095902 11 6 0.000645370 0.000010259 0.000219935 12 1 0.000006387 0.000017365 0.000105303 13 1 0.000073758 -0.000001618 0.000004440 14 6 0.000645401 -0.000008337 0.000219635 15 1 0.000073689 0.000001818 0.000004450 16 1 0.000006477 -0.000017296 0.000105114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835999 RMS 0.000485421 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 = 0.011577284 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.98557 # 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 -1.935703 -0.666188 0.363737 2 1 0 -2.355897 -1.261095 -0.458229 3 1 0 -1.507730 -1.258405 1.183701 4 6 0 -1.937871 0.660870 0.362826 5 1 0 -2.360015 1.253268 -0.459952 6 1 0 -1.511831 1.255611 1.181970 7 6 0 1.360045 -0.722703 0.246492 8 1 0 1.990858 -1.181331 1.029500 9 6 0 1.358061 0.726317 0.246685 10 1 0 1.987541 1.186462 1.029876 11 6 0 0.671120 1.503650 -0.595154 12 1 0 0.027662 1.104983 -1.390510 13 1 0 0.709976 2.599052 -0.535759 14 6 0 0.675154 -1.501692 -0.595488 15 1 0 0.717018 -2.596998 -0.536391 16 1 0 0.030527 -1.104575 -1.390672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098228 0.000000 3 H 1.098282 1.848061 0.000000 4 C 1.327061 2.131391 2.131308 0.000000 5 H 2.131388 2.514366 3.120334 1.098228 0.000000 6 H 2.131311 3.120338 2.514020 1.098282 1.848061 7 C 3.298317 3.820304 3.064224 3.578276 4.271109 8 H 4.015780 4.594994 3.502832 4.390110 5.203444 9 C 3.577939 4.270853 3.609692 3.298627 3.821138 10 H 4.389521 5.202926 4.268250 4.016225 4.596226 11 C 3.524655 4.101877 3.942164 2.904279 3.044461 12 H 3.173205 3.485517 3.817014 2.671094 2.566891 13 H 4.297732 4.930143 4.770192 3.402219 3.352868 14 C 2.904264 3.043681 2.826602 3.524619 4.101270 15 H 3.402232 3.351649 3.114490 4.297759 4.929352 16 H 2.671365 2.566899 3.002881 3.172718 3.484300 6 7 8 9 10 6 H 0.000000 7 C 3.610612 0.000000 8 H 4.269750 1.105154 0.000000 9 C 3.064504 1.449021 2.156931 0.000000 10 H 3.503358 2.156931 2.367796 1.105155 0.000000 11 C 2.825767 2.477829 3.404458 1.335975 2.115253 12 H 3.001729 2.792035 3.864948 2.143305 3.115450 13 H 3.113173 3.473984 4.287422 2.130580 2.465521 14 C 3.942711 1.335975 2.115253 2.477829 3.404458 15 H 4.771072 2.130580 2.465522 3.473984 4.287422 16 H 3.816783 2.143303 3.115449 2.792033 3.864945 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 2.801082 4.101326 0.000000 15 H 4.101326 3.861269 5.196054 1.097698 0.000000 16 H 2.801079 2.209560 3.861266 1.097981 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): 4.0835919 2.6181695 1.8410521 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 135.6166104145 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000410 -0.000001 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) = 0.794489790167E-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=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-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 -0.001722086 -0.000020009 0.000042262 2 1 -0.000195644 0.000008502 0.000049799 3 1 -0.000095766 0.000009581 -0.000044771 4 6 -0.001721794 0.000015058 0.000041712 5 1 -0.000195564 -0.000009046 0.000049714 6 1 -0.000095687 -0.000009889 -0.000044871 7 6 0.001220663 -0.000021036 -0.000317327 8 1 0.000146234 0.000010705 -0.000099485 9 6 0.001220994 0.000024535 -0.000317465 10 1 0.000146333 -0.000010326 -0.000099614 11 6 0.000576446 0.000000120 0.000251884 12 1 0.000004655 0.000017243 0.000110190 13 1 0.000065020 -0.000001820 0.000008182 14 6 0.000576493 0.000001573 0.000251584 15 1 0.000064970 0.000001997 0.000008183 16 1 0.000004733 -0.000017190 0.000110024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722086 RMS 0.000458928 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 = 0.013795096 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.23502 # 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 -1.954413 -0.666168 0.364051 2 1 0 -2.382552 -1.261049 -0.453840 3 1 0 -1.518264 -1.258420 1.179701 4 6 0 -1.956576 0.660796 0.363135 5 1 0 -2.386662 1.253143 -0.455574 6 1 0 -1.522356 1.255598 1.177958 7 6 0 1.373506 -0.722706 0.243039 8 1 0 2.012621 -1.181128 1.019444 9 6 0 1.371526 0.726357 0.243231 10 1 0 2.009319 1.186319 1.019812 11 6 0 0.677239 1.503942 -0.592215 12 1 0 0.024301 1.105513 -1.379962 13 1 0 0.718320 2.599338 -0.534172 14 6 0 0.681275 -1.501964 -0.592553 15 1 0 0.725357 -2.597260 -0.534806 16 1 0 0.027179 -1.105111 -1.380134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098241 0.000000 3 H 1.098304 1.848095 0.000000 4 C 1.326966 2.131288 2.131264 0.000000 5 H 2.131286 2.514196 3.120286 1.098241 0.000000 6 H 2.131267 3.120290 2.514021 1.098305 1.848096 7 C 3.330598 3.857905 3.086529 3.608040 4.304754 8 H 4.053650 4.636216 3.535365 4.424698 5.239756 9 C 3.607713 4.304508 3.628664 3.330907 3.858731 10 H 4.424126 5.239255 4.294899 4.054100 4.637443 11 C 3.542515 4.126335 3.948489 2.925845 3.077184 12 H 3.177380 3.500180 3.810454 2.675824 2.586316 13 H 4.314375 4.952217 4.777234 3.423182 3.385164 14 C 2.925832 3.076413 2.835167 3.542475 4.125726 15 H 3.423189 3.383950 3.125038 4.314393 4.951418 16 H 2.676109 2.586337 2.994103 3.176901 3.498971 6 7 8 9 10 6 H 0.000000 7 C 3.629570 0.000000 8 H 4.296373 1.105180 0.000000 9 C 3.086804 1.449065 2.156852 0.000000 10 H 3.535893 2.156852 2.367449 1.105180 0.000000 11 C 2.834326 2.477983 3.404451 1.335905 2.115172 12 H 2.992930 2.792288 3.865138 2.143252 3.115404 13 H 3.123725 3.474090 4.287290 2.130514 2.465394 14 C 3.949031 1.335905 2.115172 2.477983 3.404451 15 H 4.778104 2.130514 2.465394 3.474091 4.287291 16 H 3.810228 2.143250 3.115402 2.792286 3.865135 11 12 13 14 15 11 C 0.000000 12 H 1.098007 0.000000 13 H 1.097702 1.851631 0.000000 14 C 3.005909 2.801886 4.101885 0.000000 15 H 4.101885 3.862161 5.196602 1.097702 0.000000 16 H 2.801884 2.210626 3.862159 1.098006 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): 4.0914596 2.5768214 1.8186425 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 135.3894628770 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000422 -0.000001 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) = 0.792035890987E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=8.13D-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=8.96D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619377 -0.000023949 0.000014961 2 1 -0.000188216 0.000010857 0.000054862 3 1 -0.000085951 0.000011853 -0.000053957 4 6 -0.001619013 0.000019314 0.000014410 5 1 -0.000188119 -0.000011356 0.000054771 6 1 -0.000085856 -0.000012150 -0.000054059 7 6 0.001174535 -0.000025691 -0.000317348 8 1 0.000139458 0.000011474 -0.000102877 9 6 0.001174745 0.000029060 -0.000317436 10 1 0.000139537 -0.000011106 -0.000102984 11 6 0.000517642 -0.000008892 0.000279190 12 1 0.000003773 0.000017244 0.000114611 13 1 0.000057663 -0.000002045 0.000011250 14 6 0.000517706 0.000010389 0.000278895 15 1 0.000057628 0.000002203 0.000011243 16 1 0.000003844 -0.000017205 0.000114470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619377 RMS 0.000435208 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 = 0.016412971 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.48447 # 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 -1.972876 -0.666152 0.364082 2 1 0 -2.409954 -1.261014 -0.449102 3 1 0 -1.527637 -1.258429 1.174824 4 6 0 -1.975034 0.660728 0.363159 5 1 0 -2.414054 1.253029 -0.450848 6 1 0 -1.531718 1.255581 1.173068 7 6 0 1.387120 -0.722706 0.239456 8 1 0 2.034865 -1.180937 1.008823 9 6 0 1.385142 0.726395 0.239647 10 1 0 2.031575 1.186190 1.009185 11 6 0 0.682978 1.504207 -0.588874 12 1 0 0.020363 1.106003 -1.368653 13 1 0 0.726117 2.599595 -0.532127 14 6 0 0.687016 -1.502212 -0.589216 15 1 0 0.733151 -2.597494 -0.532763 16 1 0 0.023251 -1.105612 -1.368832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098256 0.000000 3 H 1.098331 1.848141 0.000000 4 C 1.326882 2.131200 2.131226 0.000000 5 H 2.131198 2.514046 3.120250 1.098256 0.000000 6 H 2.131229 3.120254 2.514014 1.098332 1.848142 7 C 3.362782 3.896365 3.107688 3.637757 4.339236 8 H 4.091783 4.678502 3.567210 4.459586 5.277093 9 C 3.637439 4.339001 3.646692 3.363087 3.897181 10 H 4.459031 5.276608 4.321063 4.092234 4.679720 11 C 3.559796 4.151170 3.953430 2.946669 3.110265 12 H 3.180552 3.514937 3.802120 2.679376 2.605833 13 H 4.330458 4.974549 4.783037 3.443394 3.417678 14 C 2.946659 3.109507 2.841822 3.559753 4.150558 15 H 3.443399 3.416474 3.133706 4.330468 4.973744 16 H 2.679672 2.605867 2.983085 3.180078 3.513735 6 7 8 9 10 6 H 0.000000 7 C 3.647583 0.000000 8 H 4.322512 1.105204 0.000000 9 C 3.107955 1.449102 2.156777 0.000000 10 H 3.567734 2.156778 2.367130 1.105204 0.000000 11 C 2.840974 2.478121 3.404443 1.335842 2.115099 12 H 2.981891 2.792529 3.865321 2.143212 3.115368 13 H 3.132392 3.474183 4.287164 2.130453 2.465274 14 C 3.953966 1.335842 2.115099 2.478122 3.404443 15 H 4.783898 2.130453 2.465275 3.474184 4.287165 16 H 3.801896 2.143210 3.115367 2.792527 3.865319 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 2.802631 4.102392 0.000000 15 H 4.102392 3.862988 5.197095 1.097706 0.000000 16 H 2.802629 2.211617 3.862986 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): 4.1001611 2.5369970 1.7967642 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 135.1701338958 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000431 -0.000001 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) = 0.789695725707E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-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=1.92D-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=8.12D-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 -0.001525617 -0.000029018 -0.000009126 2 1 -0.000181232 0.000013886 0.000061849 3 1 -0.000077104 0.000014805 -0.000064624 4 6 -0.001525185 0.000024671 -0.000009672 5 1 -0.000181116 -0.000014337 0.000061754 6 1 -0.000076993 -0.000015100 -0.000064728 7 6 0.001129370 -0.000030262 -0.000317007 8 1 0.000132544 0.000012244 -0.000105990 9 6 0.001129467 0.000033503 -0.000317047 10 1 0.000132606 -0.000011887 -0.000106073 11 6 0.000466659 -0.000017121 0.000303065 12 1 0.000003564 0.000017320 0.000118647 13 1 0.000051344 -0.000002286 0.000013828 14 6 0.000466738 0.000018446 0.000302778 15 1 0.000051325 0.000002427 0.000013814 16 1 0.000003630 -0.000017293 0.000118533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525617 RMS 0.000413724 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 = 0.019568839 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.73392 # 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 -1.991074 -0.666141 0.363836 2 1 0 -2.438199 -1.260989 -0.443902 3 1 0 -1.535693 -1.258432 1.168958 4 6 0 -1.993226 0.660665 0.362906 5 1 0 -2.442285 1.252924 -0.445661 6 1 0 -1.539761 1.255561 1.167189 7 6 0 1.400843 -0.722702 0.235752 8 1 0 2.057509 -1.180759 0.997657 9 6 0 1.398867 0.726431 0.235944 10 1 0 2.054227 1.186075 0.998017 11 6 0 0.688356 1.504448 -0.585145 12 1 0 0.015890 1.106458 -1.356597 13 1 0 0.733406 2.599828 -0.529650 14 6 0 0.692396 -1.502438 -0.585489 15 1 0 0.740440 -2.597705 -0.530289 16 1 0 0.018787 -1.106079 -1.356783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098274 0.000000 3 H 1.098363 1.848199 0.000000 4 C 1.326808 2.131125 2.131194 0.000000 5 H 2.131123 2.513917 3.120226 1.098274 0.000000 6 H 2.131196 3.120229 2.513996 1.098364 1.848200 7 C 3.394805 3.935724 3.127479 3.667366 4.374592 8 H 4.130083 4.721856 3.598122 4.494686 5.315461 9 C 3.667058 4.374369 3.663583 3.395105 3.936525 10 H 4.494146 5.314992 4.346535 4.130532 4.723060 11 C 3.576502 4.176475 3.956865 2.966758 3.143825 12 H 3.182751 3.529925 3.791905 2.681785 2.625620 13 H 4.345994 4.997233 4.787510 3.462879 3.450539 14 C 2.966753 3.143083 2.846403 3.576455 4.175859 15 H 3.462884 3.449350 3.140363 4.345998 4.996423 16 H 2.682092 2.625668 2.969678 3.182280 3.528727 6 7 8 9 10 6 H 0.000000 7 C 3.664458 0.000000 8 H 4.347958 1.105226 0.000000 9 C 3.127736 1.449135 2.156708 0.000000 10 H 3.598638 2.156708 2.366836 1.105226 0.000000 11 C 2.845545 2.478247 3.404435 1.335786 2.115033 12 H 2.968464 2.792759 3.865499 2.143183 3.115343 13 H 3.139045 3.474265 4.287044 2.130396 2.465163 14 C 3.957394 1.335786 2.115033 2.478248 3.404435 15 H 4.788362 2.130396 2.465163 3.474266 4.287045 16 H 3.791681 2.143181 3.115342 2.792757 3.865497 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 2.803321 4.102851 0.000000 15 H 4.102851 3.863753 5.197538 1.097709 0.000000 16 H 2.803319 2.212539 3.863751 1.098064 1.851709 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): 4.1096916 2.4986719 1.7754270 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 134.9587797507 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000438 -0.000001 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) = 0.787457692464E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-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=6.92D-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 -0.001439180 -0.000035565 -0.000030812 2 1 -0.000174316 0.000017783 0.000071110 3 1 -0.000069372 0.000018632 -0.000077238 4 6 -0.001438692 0.000031483 -0.000031349 5 1 -0.000174183 -0.000018180 0.000071012 6 1 -0.000069242 -0.000018934 -0.000077342 7 6 0.001085261 -0.000034745 -0.000316411 8 1 0.000125547 0.000013010 -0.000108866 9 6 0.001085250 0.000037861 -0.000316403 10 1 0.000125596 -0.000012662 -0.000108923 11 6 0.000421874 -0.000024754 0.000324399 12 1 0.000003893 0.000017442 0.000122350 13 1 0.000045827 -0.000002533 0.000016052 14 6 0.000421961 0.000025928 0.000324127 15 1 0.000045821 0.000002661 0.000016030 16 1 0.000003957 -0.000017427 0.000122264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439180 RMS 0.000394121 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 = 0.023463871 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.98337 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008982 -0.666134 0.363316 2 1 0 -2.467389 -1.260975 -0.438108 3 1 0 -1.542265 -1.258428 1.161970 4 6 0 -2.011126 0.660607 0.362379 5 1 0 -2.471459 1.252829 -0.439879 6 1 0 -1.546317 1.255537 1.160188 7 6 0 1.414634 -0.722697 0.231936 8 1 0 2.080473 -1.180591 0.985967 9 6 0 1.412658 0.726465 0.232128 10 1 0 2.077196 1.185972 0.986325 11 6 0 0.693386 1.504668 -0.581036 12 1 0 0.010923 1.106878 -1.343810 13 1 0 0.740216 2.600037 -0.526759 14 6 0 0.697429 -1.502643 -0.581384 15 1 0 0.747251 -2.597895 -0.527402 16 1 0 0.013827 -1.106512 -1.344000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098295 0.000000 3 H 1.098402 1.848272 0.000000 4 C 1.326743 2.131063 2.131167 0.000000 5 H 2.131062 2.513808 3.120214 1.098295 0.000000 6 H 2.131169 3.120217 2.513969 1.098402 1.848272 7 C 3.426602 3.976028 3.145667 3.696806 4.410868 8 H 4.168453 4.766287 3.627846 4.529906 5.354872 9 C 3.696507 4.410657 3.679128 3.426894 3.976811 10 H 4.529380 5.354419 4.371092 4.168895 4.767472 11 C 3.592627 4.202345 3.958650 2.986110 3.177986 12 H 3.184001 3.545286 3.779682 2.683080 2.645867 13 H 4.360985 5.020358 4.790541 3.481643 3.483874 14 C 2.986112 3.177263 2.848711 3.592577 4.201726 15 H 3.481652 3.482705 3.144843 4.360985 5.019545 16 H 2.683396 2.645927 2.953707 3.183531 3.544090 6 7 8 9 10 6 H 0.000000 7 C 3.679985 0.000000 8 H 4.372491 1.105247 0.000000 9 C 3.145910 1.449163 2.156643 0.000000 10 H 3.628349 2.156644 2.366566 1.105247 0.000000 11 C 2.847841 2.478362 3.404427 1.335735 2.114975 12 H 2.952474 2.792978 3.865671 2.143165 3.115328 13 H 3.143518 3.474337 4.286931 2.130343 2.465060 14 C 3.959170 1.335735 2.114975 2.478362 3.404427 15 H 4.791383 2.130343 2.465060 3.474338 4.286931 16 H 3.779456 2.143163 3.115326 2.792975 3.865668 11 12 13 14 15 11 C 0.000000 12 H 1.098097 0.000000 13 H 1.097713 1.851746 0.000000 14 C 3.007314 2.803959 4.103267 0.000000 15 H 4.103267 3.864459 5.197937 1.097713 0.000000 16 H 2.803957 2.213392 3.864457 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): 4.1200567 2.4618321 1.7546439 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 134.7556464362 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000442 -0.000001 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) = 0.785311517738E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=4.41D-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 -0.001358946 -0.000044024 -0.000050660 2 1 -0.000167037 0.000022790 0.000083093 3 1 -0.000063025 0.000023579 -0.000092322 4 6 -0.001358412 0.000040186 -0.000051178 5 1 -0.000166884 -0.000023126 0.000082992 6 1 -0.000062877 -0.000023898 -0.000092424 7 6 0.001042255 -0.000039125 -0.000315615 8 1 0.000118515 0.000013763 -0.000111515 9 6 0.001042142 0.000042121 -0.000315559 10 1 0.000118552 -0.000013423 -0.000111542 11 6 0.000382175 -0.000031892 0.000343794 12 1 0.000004656 0.000017583 0.000125719 13 1 0.000040946 -0.000002779 0.000018019 14 6 0.000382268 0.000032931 0.000343541 15 1 0.000040954 0.000002894 0.000017990 16 1 0.000004717 -0.000017579 0.000125668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358946 RMS 0.000376177 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 = 0.028367700 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 7.23281 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026571 -0.666130 0.362522 2 1 0 -2.497626 -1.260972 -0.431567 3 1 0 -1.547178 -1.258417 1.153703 4 6 0 -2.028706 0.660553 0.361579 5 1 0 -2.501680 1.252744 -0.433352 6 1 0 -1.551213 1.255508 1.151907 7 6 0 1.428449 -0.722690 0.228016 8 1 0 2.103674 -1.180434 0.973774 9 6 0 1.426473 0.726497 0.228208 10 1 0 2.100399 1.185881 0.974134 11 6 0 0.698078 1.504866 -0.576558 12 1 0 0.005503 1.107263 -1.330311 13 1 0 0.746564 2.600225 -0.523468 14 6 0 0.702124 -1.502829 -0.576909 15 1 0 0.753603 -2.598066 -0.524117 16 1 0 0.008412 -1.106914 -1.330503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098321 0.000000 3 H 1.098448 1.848361 0.000000 4 C 1.326685 2.131015 2.131145 0.000000 5 H 2.131014 2.513719 3.120216 1.098320 0.000000 6 H 2.131147 3.120218 2.513929 1.098449 1.848362 7 C 3.458099 4.017320 3.162001 3.726006 4.448107 8 H 4.206788 4.811802 3.656115 4.565149 5.395335 9 C 3.725716 4.447908 3.693105 3.458381 4.018082 10 H 4.564635 5.394897 4.394503 4.207220 4.812963 11 C 3.608159 4.228878 3.958625 3.004716 3.212868 12 H 3.184326 3.561170 3.765314 2.683291 2.666771 13 H 4.375424 5.044012 4.792001 3.499680 3.517800 14 C 3.004725 3.212168 2.848528 3.608104 4.228256 15 H 3.499696 3.516657 3.146955 4.375420 5.043197 16 H 2.683614 2.666842 2.934977 3.183855 3.559975 6 7 8 9 10 6 H 0.000000 7 C 3.693945 0.000000 8 H 4.395878 1.105267 0.000000 9 C 3.162228 1.449188 2.156584 0.000000 10 H 3.656599 2.156584 2.366317 1.105267 0.000000 11 C 2.847645 2.478465 3.404419 1.335690 2.114923 12 H 2.933726 2.793185 3.865836 2.143156 3.115322 13 H 3.145620 3.474401 4.286825 2.130294 2.464964 14 C 3.959136 1.335690 2.114923 2.478465 3.404419 15 H 4.792835 2.130294 2.464964 3.474401 4.286825 16 H 3.765080 2.143155 3.115321 2.793183 3.865833 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 2.804546 4.103643 0.000000 15 H 4.103643 3.865108 5.198296 1.097716 0.000000 16 H 2.804544 2.214179 3.865107 1.098130 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): 4.1312666 2.4264727 1.7344311 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 134.5610573214 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000445 -0.000001 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) = 0.783247704818E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-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 -0.001284175 -0.000054898 -0.000069014 2 1 -0.000158873 0.000029194 0.000098317 3 1 -0.000058494 0.000029936 -0.000110437 4 6 -0.001283616 0.000051284 -0.000069506 5 1 -0.000158701 -0.000029459 0.000098217 6 1 -0.000058326 -0.000030285 -0.000110535 7 6 0.001000384 -0.000043365 -0.000314612 8 1 0.000111497 0.000014485 -0.000113899 9 6 0.001000172 0.000046238 -0.000314503 10 1 0.000111528 -0.000014151 -0.000113891 11 6 0.000346864 -0.000038550 0.000361579 12 1 0.000005761 0.000017709 0.000128692 13 1 0.000036593 -0.000003015 0.000019796 14 6 0.000346949 0.000039474 0.000361356 15 1 0.000036610 0.000003120 0.000019761 16 1 0.000005827 -0.000017718 0.000128681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284175 RMS 0.000359778 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 = 0.034610591 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.48226 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043809 -0.666129 0.361458 2 1 0 -2.529008 -1.260979 -0.424105 3 1 0 -1.550258 -1.258398 1.143978 4 6 0 -2.045935 0.660504 0.360507 5 1 0 -2.533043 1.252669 -0.425902 6 1 0 -1.554275 1.255474 1.142171 7 6 0 1.442242 -0.722682 0.224002 8 1 0 2.127023 -1.180287 0.961110 9 6 0 1.440265 0.726528 0.224197 10 1 0 2.123745 1.185801 0.961475 11 6 0 0.702441 1.505046 -0.571721 12 1 0 -0.000316 1.107614 -1.316135 13 1 0 0.752466 2.600394 -0.519789 14 6 0 0.706491 -1.502996 -0.572074 15 1 0 0.759511 -2.598218 -0.520444 16 1 0 0.002595 -1.107283 -1.316326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098351 0.000000 3 H 1.098505 1.848471 0.000000 4 C 1.326635 2.130980 2.131128 0.000000 5 H 2.130979 2.513652 3.120232 1.098351 0.000000 6 H 2.131130 3.120235 2.513876 1.098507 1.848472 7 C 3.489219 4.059635 3.176225 3.754892 4.486343 8 H 4.244972 4.858391 3.682654 4.600306 5.436846 9 C 3.754612 4.486158 3.705288 3.489488 4.060373 10 H 4.599801 5.436421 4.416527 4.245389 4.859522 11 C 3.623081 4.256166 3.956627 3.022561 3.248586 12 H 3.183763 3.577742 3.748665 2.682460 2.688542 13 H 4.389296 5.068277 4.791757 3.516979 3.552427 14 C 3.022579 3.247911 2.845625 3.623022 4.255542 15 H 3.517004 3.551316 3.146498 4.389290 5.067462 16 H 2.682786 2.688623 2.913294 3.183286 3.576546 6 7 8 9 10 6 H 0.000000 7 C 3.706110 0.000000 8 H 4.417880 1.105285 0.000000 9 C 3.176433 1.449211 2.156530 0.000000 10 H 3.683114 2.156530 2.366091 1.105285 0.000000 11 C 2.844728 2.478558 3.404411 1.335649 2.114878 12 H 2.912029 2.793381 3.865993 2.143157 3.115325 13 H 3.145150 3.474457 4.286726 2.130248 2.464877 14 C 3.957127 1.335649 2.114878 2.478558 3.404411 15 H 4.792581 2.130248 2.464877 3.474457 4.286726 16 H 3.748422 2.143155 3.115323 2.793379 3.865991 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 2.805083 4.103981 0.000000 15 H 4.103981 3.865702 5.198616 1.097719 0.000000 16 H 2.805081 2.214899 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): 4.1433295 2.3925932 1.7148073 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 134.3753761701 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000445 -0.000001 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) = 0.781257139283E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=8.07D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001214462 -0.000068734 -0.000086011 2 1 -0.000149192 0.000037308 0.000117315 3 1 -0.000056373 0.000038016 -0.000132120 4 6 -0.001213901 0.000065327 -0.000086469 5 1 -0.000148998 -0.000037492 0.000117220 6 1 -0.000056182 -0.000038409 -0.000132207 7 6 0.000959658 -0.000047368 -0.000313308 8 1 0.000104555 0.000015146 -0.000115922 9 6 0.000959350 0.000050121 -0.000313141 10 1 0.000104581 -0.000014816 -0.000115875 11 6 0.000315576 -0.000044676 0.000377797 12 1 0.000007128 0.000017778 0.000131128 13 1 0.000032698 -0.000003230 0.000021426 14 6 0.000315642 0.000045504 0.000377621 15 1 0.000032724 0.000003325 0.000021384 16 1 0.000007197 -0.000017800 0.000131162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214462 RMS 0.000344890 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 = 0.042551928 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.73170 # 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 -2.060664 -0.666130 0.360127 2 1 0 -2.561613 -1.260998 -0.415525 3 1 0 -1.551355 -1.258369 1.132606 4 6 0 -2.062779 0.660458 0.359171 5 1 0 -2.565627 1.252605 -0.417333 6 1 0 -1.555352 1.255433 1.130787 7 6 0 1.455965 -0.722673 0.219909 8 1 0 2.150414 -1.180150 0.948022 9 6 0 1.453985 0.726558 0.220107 10 1 0 2.147128 1.185733 0.948395 11 6 0 0.706490 1.505206 -0.566544 12 1 0 -0.006466 1.107931 -1.301337 13 1 0 0.757933 2.600544 -0.515736 14 6 0 0.710543 -1.503146 -0.566900 15 1 0 0.764987 -2.598353 -0.516397 16 1 0 -0.003557 -1.107619 -1.301523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 H 1.098575 1.848605 0.000000 4 C 1.326591 2.130958 2.131115 0.000000 5 H 2.130957 2.513607 3.120265 1.098387 0.000000 6 H 2.131118 3.120267 2.513805 1.098576 1.848605 7 C 3.519878 4.102987 3.188096 3.783386 4.525594 8 H 4.282875 4.906016 3.707193 4.635254 5.479374 9 C 3.783113 4.525421 3.715461 3.520133 4.103698 10 H 4.634757 5.478961 4.436929 4.283272 4.907112 11 C 3.637385 4.284296 3.952508 3.039638 3.285243 12 H 3.182372 3.595173 3.729629 2.680661 2.711402 13 H 4.402589 5.093225 4.789681 3.533527 3.587851 14 C 3.039665 3.284594 2.839792 3.637322 4.283670 15 H 3.533565 3.586776 3.143280 4.402582 5.092414 16 H 2.680985 2.711488 2.888492 3.181886 3.593974 6 7 8 9 10 6 H 0.000000 7 C 3.716265 0.000000 8 H 4.438261 1.105302 0.000000 9 C 3.188283 1.449232 2.156480 0.000000 10 H 3.707625 2.156480 2.365885 1.105302 0.000000 11 C 2.838882 2.478642 3.404403 1.335613 2.114838 12 H 2.887219 2.793565 3.866143 2.143164 3.115335 13 H 3.141918 3.474506 4.286634 2.130206 2.464798 14 C 3.952996 1.335612 2.114838 2.478642 3.404403 15 H 4.790496 2.130206 2.464799 3.474506 4.286635 16 H 3.729371 2.143162 3.115334 2.793563 3.866140 11 12 13 14 15 11 C 0.000000 12 H 1.098205 0.000000 13 H 1.097722 1.851855 0.000000 14 C 3.008355 2.805570 4.104283 0.000000 15 H 4.104283 3.866240 5.198902 1.097722 0.000000 16 H 2.805569 2.215552 3.866239 1.098204 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): 4.1562434 2.3601909 1.6957908 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 134.1989468406 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000444 -0.000001 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) = 0.779330944909E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=2.79D-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=5.83D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.52D-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 -0.001149681 -0.000086056 -0.000101583 2 1 -0.000137246 0.000047436 0.000140526 3 1 -0.000057423 0.000048119 -0.000157761 4 6 -0.001149153 0.000082837 -0.000101995 5 1 -0.000137028 -0.000047524 0.000140443 6 1 -0.000057207 -0.000048572 -0.000157829 7 6 0.000920067 -0.000050988 -0.000311499 8 1 0.000097768 0.000015703 -0.000117418 9 6 0.000919667 0.000053619 -0.000311264 10 1 0.000097794 -0.000015373 -0.000117323 11 6 0.000288256 -0.000050132 0.000392177 12 1 0.000008667 0.000017731 0.000132785 13 1 0.000029229 -0.000003410 0.000022924 14 6 0.000288285 0.000050881 0.000392065 15 1 0.000029263 0.000003498 0.000022876 16 1 0.000008742 -0.000017767 0.000132877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149681 RMS 0.000331552 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 = 0.052507021 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.98113 # 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 -2.077109 -0.666134 0.358543 2 1 0 -2.595486 -1.261029 -0.405611 3 1 0 -1.550363 -1.258327 1.119395 4 6 0 -2.079214 0.660416 0.357582 5 1 0 -2.599479 1.252553 -0.407430 6 1 0 -1.554340 1.255382 1.117566 7 6 0 1.469563 -0.722663 0.215757 8 1 0 2.173724 -1.180023 0.934577 9 6 0 1.467578 0.726587 0.215958 10 1 0 2.170426 1.185674 0.934964 11 6 0 0.710247 1.505348 -0.561058 12 1 0 -0.012851 1.108213 -1.286008 13 1 0 0.762985 2.600676 -0.511330 14 6 0 0.714303 -1.503279 -0.561414 15 1 0 0.770048 -2.598473 -0.511999 16 1 0 -0.009949 -1.107923 -1.286183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098429 0.000000 3 H 1.098658 1.848765 0.000000 4 C 1.326552 2.130951 2.131107 0.000000 5 H 2.130950 2.513586 3.120314 1.098429 0.000000 6 H 2.131109 3.120317 2.513713 1.098660 1.848766 7 C 3.549995 4.147356 3.197414 3.811409 4.565845 8 H 4.320356 4.954597 3.729493 4.669863 5.522851 9 C 3.811143 4.565683 3.723447 3.550235 4.148037 10 H 4.669369 5.522446 4.455494 4.320729 4.955652 11 C 3.651076 4.313337 3.946160 3.055961 3.322919 12 H 3.180254 3.613642 3.708156 2.678015 2.735576 13 H 4.415299 5.118913 4.785682 3.549325 3.624140 14 C 3.055996 3.322298 2.830871 3.651008 4.312710 15 H 3.549377 3.623106 3.137156 4.415293 5.118110 16 H 2.678330 2.735663 2.860473 3.179755 3.612440 6 7 8 9 10 6 H 0.000000 7 C 3.724233 0.000000 8 H 4.456809 1.105316 0.000000 9 C 3.197579 1.449252 2.156437 0.000000 10 H 3.729891 2.156437 2.365700 1.105316 0.000000 11 C 2.829950 2.478716 3.404395 1.335580 2.114804 12 H 2.859199 2.793735 3.866282 2.143178 3.115351 13 H 3.135780 3.474549 4.286551 2.130167 2.464728 14 C 3.946635 1.335580 2.114804 2.478716 3.404395 15 H 4.786487 2.130167 2.464729 3.474549 4.286552 16 H 3.707879 2.143176 3.115350 2.793733 3.866279 11 12 13 14 15 11 C 0.000000 12 H 1.098244 0.000000 13 H 1.097724 1.851889 0.000000 14 C 3.008630 2.806008 4.104550 0.000000 15 H 4.104549 3.866722 5.199154 1.097724 0.000000 16 H 2.806006 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): 4.1699862 2.3292488 1.6773954 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 134.0319955540 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000440 -0.000001 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) = 0.777460580904E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 -0.001089974 -0.000107217 -0.000115427 2 1 -0.000122226 0.000059787 0.000168102 3 1 -0.000062511 0.000060439 -0.000187404 4 6 -0.001089525 0.000104164 -0.000115783 5 1 -0.000121981 -0.000059764 0.000168041 6 1 -0.000062267 -0.000060967 -0.000187440 7 6 0.000881579 -0.000054011 -0.000308856 8 1 0.000091233 0.000016092 -0.000118144 9 6 0.000881086 0.000056515 -0.000308539 10 1 0.000091260 -0.000015761 -0.000117989 11 6 0.000265146 -0.000054699 0.000404069 12 1 0.000010288 0.000017492 0.000133325 13 1 0.000026182 -0.000003538 0.000024282 14 6 0.000265118 0.000055393 0.000404048 15 1 0.000026222 0.000003621 0.000024226 16 1 0.000010370 -0.000017544 0.000133488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089974 RMS 0.000319846 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 = 0.064650679 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.23057 # 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 -2.093130 -0.666139 0.356730 2 1 0 -2.630622 -1.261072 -0.394144 3 1 0 -1.547261 -1.258272 1.104174 4 6 0 -2.095224 0.660376 0.355765 5 1 0 -2.634594 1.252514 -0.395970 6 1 0 -1.551220 1.255319 1.102339 7 6 0 1.482982 -0.722653 0.211567 8 1 0 2.196815 -1.179907 0.920872 9 6 0 1.480992 0.726616 0.211774 10 1 0 2.193498 1.185626 0.921278 11 6 0 0.713749 1.505472 -0.555308 12 1 0 -0.019340 1.108460 -1.270280 13 1 0 0.767649 2.600792 -0.506602 14 6 0 0.717807 -1.503394 -0.555663 15 1 0 0.774724 -2.598576 -0.507280 16 1 0 -0.016451 -1.108192 -1.270437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098478 0.000000 3 H 1.098757 1.848955 0.000000 4 C 1.326518 2.130956 2.131101 0.000000 5 H 2.130956 2.513590 3.120380 1.098477 0.000000 6 H 2.131103 3.120383 2.513595 1.098759 1.848956 7 C 3.579504 4.192675 3.204062 3.838897 4.607041 8 H 4.357275 5.003999 3.749380 4.703997 5.567159 9 C 3.838636 4.606887 3.729139 3.579727 4.193325 10 H 4.703502 5.566758 4.472066 4.357618 5.005007 11 C 3.664189 4.343335 3.937554 3.071575 3.361663 12 H 3.177573 3.633330 3.684290 2.674714 2.761290 13 H 4.427442 5.145375 4.779727 3.564398 3.661332 14 C 3.071616 3.361069 2.818808 3.664117 4.342710 15 H 3.564465 3.660342 3.128069 4.427440 5.144584 16 H 2.675010 2.761368 2.829255 3.177053 3.632121 6 7 8 9 10 6 H 0.000000 7 C 3.729910 0.000000 8 H 4.473367 1.105329 0.000000 9 C 3.204206 1.449271 2.156398 0.000000 10 H 3.749740 2.156398 2.365535 1.105329 0.000000 11 C 2.817881 2.478782 3.404387 1.335550 2.114773 12 H 2.827992 2.793889 3.866408 2.143195 3.115371 13 H 3.126682 3.474588 4.286477 2.130131 2.464667 14 C 3.938014 1.335550 2.114774 2.478782 3.404387 15 H 4.780522 2.130131 2.464668 3.474587 4.286477 16 H 3.683987 2.143193 3.115370 2.793887 3.866406 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 2.806394 4.104783 0.000000 15 H 4.104782 3.867147 5.199374 1.097727 0.000000 16 H 2.806393 2.216653 3.867146 1.098281 1.851922 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): 4.1845042 2.2997206 1.6596224 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 133.8744921423 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000435 -0.000001 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) = 0.775638248278E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=4.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035748 -0.000132195 -0.000127003 2 1 -0.000103362 0.000074364 0.000199652 3 1 -0.000072495 0.000074951 -0.000220470 4 6 -0.001035424 0.000129295 -0.000127284 5 1 -0.000103085 -0.000074227 0.000199628 6 1 -0.000072216 -0.000075568 -0.000220457 7 6 0.000844125 -0.000056167 -0.000304914 8 1 0.000085061 0.000016243 -0.000117785 9 6 0.000843541 0.000058533 -0.000304492 10 1 0.000085098 -0.000015904 -0.000117557 11 6 0.000246755 -0.000058093 0.000412417 12 1 0.000011891 0.000016976 0.000132328 13 1 0.000023590 -0.000003596 0.000025451 14 6 0.000246648 0.000058760 0.000412519 15 1 0.000023633 0.000003675 0.000025389 16 1 0.000011988 -0.000017049 0.000132577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035748 RMS 0.000309863 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 = 0.079476127 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.48000 # 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 -2.108740 -0.666146 0.354725 2 1 0 -2.666950 -1.261127 -0.380918 3 1 0 -1.542151 -1.258201 1.086821 4 6 0 -2.110825 0.660340 0.353758 5 1 0 -2.670903 1.252489 -0.382749 6 1 0 -1.546092 1.255241 1.084983 7 6 0 1.496175 -0.722643 0.207369 8 1 0 2.219536 -1.179801 0.907032 9 6 0 1.494176 0.726645 0.207583 10 1 0 2.216194 1.185588 0.907465 11 6 0 0.717056 1.505579 -0.549361 12 1 0 -0.025765 1.108670 -1.254334 13 1 0 0.771971 2.600892 -0.501600 14 6 0 0.721114 -1.503493 -0.549713 15 1 0 0.779060 -2.598665 -0.502287 16 1 0 -0.022895 -1.108425 -1.254465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098531 0.000000 3 H 1.098871 1.849173 0.000000 4 C 1.326488 2.130975 2.131096 0.000000 5 H 2.130975 2.513619 3.120461 1.098531 0.000000 6 H 2.131098 3.120464 2.513445 1.098873 1.849174 7 C 3.608368 4.238826 3.208064 3.865814 4.649077 8 H 4.393502 5.054025 3.766797 4.737537 5.612126 9 C 3.865556 4.648929 3.732553 3.608573 4.239445 10 H 4.737035 5.611723 4.486583 4.393810 5.054982 11 C 3.676803 4.374302 3.926777 3.086578 3.401482 12 H 3.174560 3.654401 3.658211 2.671036 2.788745 13 H 4.439069 5.172613 4.771880 3.578812 3.699419 14 C 3.086622 3.400913 2.803709 3.676726 4.373682 15 H 3.578895 3.698476 3.116108 4.439072 5.171839 16 H 2.671302 2.788804 2.795030 3.174013 3.653183 6 7 8 9 10 6 H 0.000000 7 C 3.733312 0.000000 8 H 4.487878 1.105339 0.000000 9 C 3.208189 1.449289 2.156365 0.000000 10 H 3.767115 2.156365 2.365391 1.105339 0.000000 11 C 2.802782 2.478838 3.404378 1.335522 2.114746 12 H 2.793793 2.794026 3.866520 2.143214 3.115392 13 H 3.114714 3.474621 4.286412 2.130100 2.464615 14 C 3.927222 1.335522 2.114747 2.478838 3.404378 15 H 4.772667 2.130099 2.464615 3.474621 4.286412 16 H 3.657877 2.143212 3.115392 2.794024 3.866517 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 2.806727 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 1.851951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997018 2.2715104 1.6424521 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 133.7259738729 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000428 -0.000001 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) = 0.773857647403E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 -0.000987627 -0.000160329 -0.000135505 2 1 -0.000080162 0.000090827 0.000233910 3 1 -0.000087963 0.000091233 -0.000255430 4 6 -0.000987491 0.000157557 -0.000135699 5 1 -0.000079849 -0.000090565 0.000233941 6 1 -0.000087644 -0.000091946 -0.000255349 7 6 0.000807597 -0.000057162 -0.000299092 8 1 0.000079355 0.000016080 -0.000115993 9 6 0.000806929 0.000059384 -0.000298549 10 1 0.000079404 -0.000015732 -0.000115683 11 6 0.000233826 -0.000060019 0.000415757 12 1 0.000013417 0.000016114 0.000129346 13 1 0.000021510 -0.000003569 0.000026353 14 6 0.000233615 0.000060686 0.000416020 15 1 0.000021555 0.000003645 0.000026285 16 1 0.000013529 -0.000016206 0.000129688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987627 RMS 0.000301631 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 = 0.097567533 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.72944 # 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 -2.123991 -0.666154 0.352585 2 1 0 -2.704318 -1.261194 -0.365774 3 1 0 -1.535294 -1.258111 1.067302 4 6 0 -2.126068 0.660305 0.351618 5 1 0 -2.708256 1.252477 -0.367604 6 1 0 -1.539222 1.255145 1.065466 7 6 0 1.509103 -0.722633 0.203195 8 1 0 2.241737 -1.179706 0.893211 9 6 0 1.507096 0.726673 0.203418 10 1 0 2.238362 1.185561 0.893679 11 6 0 0.720253 1.505668 -0.543305 12 1 0 -0.031914 1.108842 -1.238399 13 1 0 0.776025 2.600976 -0.496388 14 6 0 0.724311 -1.503575 -0.543652 15 1 0 0.783128 -2.598739 -0.497085 16 1 0 -0.029072 -1.108619 -1.238494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098586 0.000000 3 H 1.098998 1.849414 0.000000 4 C 1.326461 2.131005 2.131088 0.000000 5 H 2.131005 2.513674 3.120552 1.098586 0.000000 6 H 2.131090 3.120554 2.513260 1.099000 1.849416 7 C 3.636603 4.285638 3.209637 3.892174 4.691800 8 H 4.428949 5.104424 3.781854 4.770396 5.657526 9 C 3.891915 4.691652 3.733872 3.636790 4.286225 10 H 4.769879 5.657112 4.499128 4.429217 5.105325 11 C 3.689058 4.406215 3.914080 3.101140 3.442332 12 H 3.171533 3.676994 3.630271 2.667361 2.818105 13 H 4.450279 5.200596 4.762339 3.592696 3.738349 14 C 3.101183 3.441785 2.785900 3.688976 4.405602 15 H 3.592794 3.737453 3.101560 4.450291 5.199846 16 H 2.667581 2.818130 2.758214 3.170952 3.675765 6 7 8 9 10 6 H 0.000000 7 C 3.734623 0.000000 8 H 4.500425 1.105346 0.000000 9 C 3.209745 1.449307 2.156337 0.000000 10 H 3.782128 2.156337 2.365269 1.105345 0.000000 11 C 2.784984 2.478885 3.404368 1.335496 2.114721 12 H 2.757023 2.794142 3.866614 2.143231 3.115413 13 H 3.100165 3.474651 4.286357 2.130072 2.464572 14 C 3.914509 1.335496 2.114722 2.478885 3.404368 15 H 4.763119 2.130072 2.464573 3.474651 4.286357 16 H 3.629899 2.143230 3.115412 2.794140 3.866611 11 12 13 14 15 11 C 0.000000 12 H 1.098354 0.000000 13 H 1.097730 1.851974 0.000000 14 C 3.009246 2.807004 4.105149 0.000000 15 H 4.105149 3.867816 5.199720 1.097730 0.000000 16 H 2.807005 2.217463 3.867816 1.098354 1.851976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154329 2.2444538 1.6258328 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 133.5853578635 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000421 -0.000001 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) = 0.772115030421E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 -0.000946385 -0.000190063 -0.000139927 2 1 -0.000052700 0.000108317 0.000268514 3 1 -0.000108909 0.000108337 -0.000289607 4 6 -0.000946498 0.000187397 -0.000140026 5 1 -0.000052344 -0.000107936 0.000268617 6 1 -0.000108541 -0.000109142 -0.000289439 7 6 0.000771844 -0.000056740 -0.000290754 8 1 0.000074185 0.000015547 -0.000112445 9 6 0.000771100 0.000058808 -0.000290074 10 1 0.000074245 -0.000015187 -0.000112038 11 6 0.000227217 -0.000060227 0.000412325 12 1 0.000014844 0.000014857 0.000123986 13 1 0.000020021 -0.000003448 0.000026863 14 6 0.000226890 0.000060925 0.000412781 15 1 0.000020069 0.000003523 0.000026786 16 1 0.000014963 -0.000014967 0.000124438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946498 RMS 0.000295002 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 = 0.118836868 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.97888 # 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 -2.138981 -0.666162 0.350383 2 1 0 -2.742494 -1.261272 -0.348633 3 1 0 -1.527142 -1.258003 1.045705 4 6 0 -2.141052 0.660271 0.349420 5 1 0 -2.746421 1.252478 -0.350457 6 1 0 -1.531062 1.255030 1.043879 7 6 0 1.521754 -0.722624 0.199079 8 1 0 2.263284 -1.179622 0.879582 9 6 0 1.519736 0.726701 0.199313 10 1 0 2.259867 1.185543 0.880097 11 6 0 0.723457 1.505739 -0.537248 12 1 0 -0.037546 1.108974 -1.222743 13 1 0 0.779913 2.601045 -0.491052 14 6 0 0.727511 -1.503640 -0.537586 15 1 0 0.787032 -2.598798 -0.491760 16 1 0 -0.034741 -1.108773 -1.222789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098639 0.000000 3 H 1.099134 1.849668 0.000000 4 C 1.326436 2.131042 2.131074 0.000000 5 H 2.131042 2.513753 3.120645 1.098639 0.000000 6 H 2.131075 3.120646 2.513037 1.099136 1.849669 7 C 3.664296 4.332891 3.209234 3.918055 4.735012 8 H 4.463589 5.154900 3.794875 4.802547 5.703092 9 C 3.917792 4.734858 3.733483 3.664466 4.333449 10 H 4.802006 5.702657 4.509965 4.463812 5.155741 11 C 3.701161 4.439003 3.899899 3.115511 3.484119 12 H 3.168890 3.701200 3.601019 2.664165 2.849471 13 H 4.461232 5.229257 4.751461 3.606249 3.778020 14 C 3.115547 3.483588 2.765974 3.701074 4.438401 15 H 3.606361 3.777171 3.084953 4.461255 5.228536 16 H 2.664320 2.849444 2.719485 3.168266 3.699956 6 7 8 9 10 6 H 0.000000 7 C 3.734233 0.000000 8 H 4.511274 1.105350 0.000000 9 C 3.209329 1.449326 2.156316 0.000000 10 H 3.795102 2.156315 2.365168 1.105349 0.000000 11 C 2.765082 2.478923 3.404356 1.335471 2.114698 12 H 2.718364 2.794234 3.866686 2.143245 3.115430 13 H 3.083566 3.474677 4.286312 2.130048 2.464540 14 C 3.900314 1.335471 2.114699 2.478923 3.404356 15 H 4.752236 2.130048 2.464540 3.474677 4.286312 16 H 3.600601 2.143245 3.115430 2.794233 3.866684 11 12 13 14 15 11 C 0.000000 12 H 1.098386 0.000000 13 H 1.097731 1.851995 0.000000 14 C 3.009382 2.807224 4.105283 0.000000 15 H 4.105282 3.868054 5.199848 1.097732 0.000000 16 H 2.807224 2.217749 3.868055 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): 4.2314969 2.2183046 1.6096736 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 133.4507919421 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000414 -0.000001 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) = 0.770410284037E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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 -0.000912749 -0.000218847 -0.000139188 2 1 -0.000021969 0.000125409 0.000299980 3 1 -0.000134317 0.000124723 -0.000319248 4 6 -0.000913161 0.000216263 -0.000139178 5 1 -0.000021563 -0.000124922 0.000300175 6 1 -0.000133889 -0.000125608 -0.000318979 7 6 0.000736703 -0.000054744 -0.000279320 8 1 0.000069537 0.000014622 -0.000106903 9 6 0.000735901 0.000056646 -0.000278499 10 1 0.000069627 -0.000014246 -0.000106401 11 6 0.000227656 -0.000058601 0.000400335 12 1 0.000016203 0.000013213 0.000116053 13 1 0.000019208 -0.000003237 0.000026823 14 6 0.000227214 0.000059362 0.000400997 15 1 0.000019245 0.000003313 0.000026750 16 1 0.000016354 -0.000013345 0.000116605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913161 RMS 0.000289549 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 = 0.138359093 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.22833 # 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 -2.153863 -0.666171 0.348212 2 1 0 -2.781172 -1.261358 -0.329534 3 1 0 -1.518326 -1.257880 1.022278 4 6 0 -2.155932 0.660239 0.347256 5 1 0 -2.785094 1.252489 -0.331345 6 1 0 -1.522243 1.254899 1.020468 7 6 0 1.534139 -0.722615 0.195055 8 1 0 2.284068 -1.179551 0.866334 9 6 0 1.532107 0.726728 0.195302 10 1 0 2.280603 1.185535 0.866905 11 6 0 0.726811 1.505793 -0.531315 12 1 0 -0.042397 1.109064 -1.207656 13 1 0 0.783774 2.601097 -0.485699 14 6 0 0.730859 -1.503686 -0.531641 15 1 0 0.790908 -2.598842 -0.486417 16 1 0 -0.039637 -1.108883 -1.207643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098684 0.000000 3 H 1.099269 1.849917 0.000000 4 C 1.326411 2.131081 2.131051 0.000000 5 H 2.131081 2.513850 3.120729 1.098683 0.000000 6 H 2.131051 3.120730 2.512783 1.099271 1.849919 7 C 3.691612 4.380337 3.207545 3.943611 4.778483 8 H 4.497471 5.205138 3.806397 4.834032 5.748535 9 C 3.943339 4.778318 3.731984 3.691767 4.380869 10 H 4.833461 5.748071 4.519544 4.497645 5.205917 11 C 3.713392 4.472560 3.884866 3.130026 3.526702 12 H 3.167092 3.727048 3.571190 2.661997 2.882859 13 H 4.472154 5.258497 4.739764 3.619754 3.818296 14 C 3.130047 3.526179 2.744798 3.713300 4.471974 15 H 3.619875 3.817490 3.067067 4.472190 5.257812 16 H 2.662072 2.882766 2.679789 3.166418 3.725789 6 7 8 9 10 6 H 0.000000 7 C 3.732739 0.000000 8 H 4.520875 1.105351 0.000000 9 C 3.207634 1.449345 2.156300 0.000000 10 H 3.806577 2.156300 2.365089 1.105350 0.000000 11 C 2.743944 2.478950 3.404342 1.335446 2.114675 12 H 2.678759 2.794299 3.866734 2.143253 3.115442 13 H 3.065698 3.474699 4.286278 2.130029 2.464518 14 C 3.885268 1.335446 2.114676 2.478950 3.404342 15 H 4.740536 2.130029 2.464518 3.474699 4.286278 16 H 3.570723 2.143253 3.115442 2.794298 3.866732 11 12 13 14 15 11 C 0.000000 12 H 1.098413 0.000000 13 H 1.097732 1.852011 0.000000 14 C 3.009482 2.807380 4.105382 0.000000 15 H 4.105381 3.868222 5.199944 1.097732 0.000000 16 H 2.807382 2.217948 3.868224 1.098414 1.852012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476409 2.1927370 1.5938440 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 133.3196204671 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000408 -0.000001 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) = 0.768747502414E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-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=8.04D-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 -0.000887041 -0.000243375 -0.000132377 2 1 0.000009930 0.000140214 0.000324155 3 1 -0.000161922 0.000138429 -0.000340125 4 6 -0.000887761 0.000240856 -0.000132264 5 1 0.000010391 -0.000139652 0.000324451 6 1 -0.000161430 -0.000139370 -0.000339757 7 6 0.000702009 -0.000051140 -0.000264362 8 1 0.000065403 0.000013316 -0.000099325 9 6 0.000701176 0.000052892 -0.000263420 10 1 0.000065498 -0.000012937 -0.000098749 11 6 0.000235362 -0.000055212 0.000378436 12 1 0.000017570 0.000011269 0.000105665 13 1 0.000019124 -0.000002955 0.000026072 14 6 0.000234813 0.000056040 0.000379310 15 1 0.000019161 0.000003031 0.000025997 16 1 0.000017718 -0.000011405 0.000106290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887761 RMS 0.000284527 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 = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158246705 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.47778 # 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 -2.168830 -0.666180 0.346174 2 1 0 -2.819992 -1.261447 -0.308666 3 1 0 -1.509608 -1.257748 0.997436 4 6 0 -2.170899 0.660206 0.345229 5 1 0 -2.823913 1.252506 -0.310457 6 1 0 -1.513528 1.254755 0.995649 7 6 0 1.546291 -0.722607 0.191157 8 1 0 2.304018 -1.179492 0.853654 9 6 0 1.544246 0.726756 0.191419 10 1 0 2.300497 1.185538 0.854290 11 6 0 0.730478 1.505828 -0.525643 12 1 0 -0.046209 1.109108 -1.193425 13 1 0 0.787773 2.601133 -0.480460 14 6 0 0.734518 -1.503713 -0.525953 15 1 0 0.794922 -2.598868 -0.481187 16 1 0 -0.043502 -1.108945 -1.193342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098713 0.000000 3 H 1.099395 1.850141 0.000000 4 C 1.326387 2.131115 2.131016 0.000000 5 H 2.131115 2.513956 3.120794 1.098713 0.000000 6 H 2.131016 3.120795 2.512507 1.099397 1.850143 7 C 3.718782 4.427708 3.205461 3.969057 4.821967 8 H 4.530717 5.254824 3.817138 4.864963 5.793569 9 C 3.968772 4.821784 3.730140 3.718923 4.428217 10 H 4.864352 5.793065 4.528470 4.530839 5.255540 11 C 3.726080 4.506742 3.869769 3.145073 3.569898 12 H 3.166628 3.754491 3.541669 2.661443 2.918191 13 H 4.483320 5.288195 4.727907 3.633552 3.859012 14 C 3.145075 3.569376 2.723475 3.725983 4.506175 15 H 3.633681 3.858246 3.048899 4.483371 5.287551 16 H 2.661422 2.918014 2.640287 3.165898 3.753214 6 7 8 9 10 6 H 0.000000 7 C 3.730906 0.000000 8 H 4.529832 1.105349 0.000000 9 C 3.205550 1.449364 2.156290 0.000000 10 H 3.817271 2.156290 2.365032 1.105348 0.000000 11 C 2.722670 2.478967 3.404326 1.335422 2.114654 12 H 2.639372 2.794334 3.866754 2.143253 3.115447 13 H 3.047559 3.474718 4.286255 2.130014 2.464508 14 C 3.870159 1.335422 2.114655 2.478967 3.404326 15 H 4.728678 2.130014 2.464508 3.474717 4.286255 16 H 3.541149 2.143253 3.115448 2.794334 3.866753 11 12 13 14 15 11 C 0.000000 12 H 1.098436 0.000000 13 H 1.097732 1.852021 0.000000 14 C 3.009544 2.807470 4.105444 0.000000 15 H 4.105443 3.868317 5.200006 1.097732 0.000000 16 H 2.807473 2.218055 3.868319 1.098437 1.852023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2635699 2.1673750 1.5781862 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 133.1885572048 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000405 -0.000001 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) = 0.767134373873E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=5.83D-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 -0.000868668 -0.000260131 -0.000119171 2 1 0.000039793 0.000150658 0.000337101 3 1 -0.000188202 0.000147430 -0.000348577 4 6 -0.000869665 0.000257665 -0.000118963 5 1 0.000040308 -0.000150053 0.000337489 6 1 -0.000187652 -0.000148402 -0.000348135 7 6 0.000667727 -0.000046085 -0.000245874 8 1 0.000061681 0.000011710 -0.000089927 9 6 0.000666886 0.000047687 -0.000244833 10 1 0.000061791 -0.000011329 -0.000089290 11 6 0.000249491 -0.000050307 0.000346447 12 1 0.000018972 0.000009167 0.000093312 13 1 0.000019754 -0.000002630 0.000024504 14 6 0.000248872 0.000051218 0.000347493 15 1 0.000019786 0.000002706 0.000024431 16 1 0.000019126 -0.000009303 0.000093993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869665 RMS 0.000278996 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 = 0.000000476 at pt 13 Maximum DWI gradient std dev = 0.175510473 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.72722 # 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 -2.184083 -0.666189 0.344374 2 1 0 -2.858569 -1.261534 -0.286361 3 1 0 -1.501782 -1.257617 0.971733 4 6 0 -2.186155 0.660172 0.343442 5 1 0 -2.862496 1.252521 -0.288127 6 1 0 -1.505708 1.254608 0.969974 7 6 0 1.558257 -0.722598 0.187417 8 1 0 2.323090 -1.179446 0.841718 9 6 0 1.556197 0.726783 0.187697 10 1 0 2.319508 1.185552 0.842429 11 6 0 0.734617 1.505843 -0.520368 12 1 0 -0.048757 1.109106 -1.180311 13 1 0 0.792089 2.601150 -0.475479 14 6 0 0.738646 -1.503719 -0.520660 15 1 0 0.799252 -2.598875 -0.476216 16 1 0 -0.046109 -1.108956 -1.180148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098723 0.000000 3 H 1.099501 1.850321 0.000000 4 C 1.326363 2.131137 2.130970 0.000000 5 H 2.131138 2.514059 3.120831 1.098724 0.000000 6 H 2.130969 3.120830 2.512229 1.099503 1.850323 7 C 3.746056 4.474737 3.203941 3.994625 4.865213 8 H 4.563485 5.303668 3.827879 4.895484 5.837920 9 C 3.994323 4.865007 3.728779 3.746184 4.475227 10 H 4.894828 5.837369 4.537406 4.563553 5.304320 11 C 3.739561 4.541379 3.855458 3.161050 3.613492 12 H 3.167957 3.783401 3.513396 2.663050 2.955281 13 H 4.495027 5.318214 4.716604 3.648009 3.899986 14 C 3.161027 3.612964 2.703206 3.739460 4.540832 15 H 3.648142 3.899255 3.031549 4.495096 5.317615 16 H 2.662921 2.955008 2.602245 3.167166 3.782104 6 7 8 9 10 6 H 0.000000 7 C 3.729561 0.000000 8 H 4.538807 1.105345 0.000000 9 C 3.204032 1.449383 2.156288 0.000000 10 H 3.827965 2.156288 2.365000 1.105344 0.000000 11 C 2.702461 2.478971 3.404307 1.335397 2.114635 12 H 2.601462 2.794336 3.866746 2.143244 3.115445 13 H 3.030245 3.474731 4.286243 2.130004 2.464510 14 C 3.855838 1.335397 2.114636 2.478971 3.404308 15 H 4.717377 2.130003 2.464510 3.474730 4.286244 16 H 3.512818 2.143244 3.115447 2.794337 3.866746 11 12 13 14 15 11 C 0.000000 12 H 1.098453 0.000000 13 H 1.097732 1.852028 0.000000 14 C 3.009565 2.807489 4.105466 0.000000 15 H 4.105465 3.868332 5.200031 1.097732 0.000000 16 H 2.807493 2.218063 3.868336 1.098455 1.852030 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): 4.2789686 2.1418524 1.5625438 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 133.0541386875 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000403 -0.000001 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) = 0.765580014586E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-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 -0.000855678 -0.000266560 -0.000100251 2 1 0.000064078 0.000155128 0.000336565 3 1 -0.000209215 0.000150356 -0.000343051 4 6 -0.000856856 0.000264143 -0.000099983 5 1 0.000064638 -0.000154517 0.000337019 6 1 -0.000208625 -0.000151332 -0.000342574 7 6 0.000633908 -0.000039885 -0.000224342 8 1 0.000058335 0.000009908 -0.000079200 9 6 0.000633079 0.000041361 -0.000223239 10 1 0.000058446 -0.000009537 -0.000078536 11 6 0.000267860 -0.000044315 0.000305915 12 1 0.000020355 0.000007091 0.000079858 13 1 0.000020963 -0.000002289 0.000022133 14 6 0.000267219 0.000045299 0.000307069 15 1 0.000020993 0.000002365 0.000022063 16 1 0.000020502 -0.000007217 0.000080552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856856 RMS 0.000272123 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 = 0.188387425 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.97665 # 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 -2.199790 -0.666198 0.342902 2 1 0 -2.896549 -1.261611 -0.263054 3 1 0 -1.495523 -1.257496 0.945775 4 6 0 -2.201866 0.660138 0.341986 5 1 0 -2.900483 1.252530 -0.264791 6 1 0 -1.499457 1.254469 0.944046 7 6 0 1.570076 -0.722591 0.183869 8 1 0 2.341261 -1.179414 0.830677 9 6 0 1.568000 0.726810 0.184167 10 1 0 2.337616 1.185576 0.831467 11 6 0 0.739356 1.505837 -0.515609 12 1 0 -0.049888 1.109055 -1.168513 13 1 0 0.796879 2.601148 -0.470904 14 6 0 0.743374 -1.503701 -0.515881 15 1 0 0.804057 -2.598861 -0.471651 16 1 0 -0.047301 -1.108914 -1.168265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098714 0.000000 3 H 1.099582 1.850448 0.000000 4 C 1.326338 2.131144 2.130916 0.000000 5 H 2.131145 2.514145 3.120835 1.098714 0.000000 6 H 2.130915 3.120835 2.511969 1.099583 1.850450 7 C 3.773640 4.521174 3.203829 4.020507 4.907982 8 H 4.595917 5.351416 3.839304 4.925726 5.881350 9 C 4.020187 4.907751 3.728631 3.773756 4.521645 10 H 4.925019 5.880747 4.546936 4.595930 5.352004 11 C 3.754111 4.576282 3.842699 3.178279 3.657253 12 H 3.171431 3.813579 3.487210 2.667234 2.993858 13 H 4.507533 5.348413 4.706509 3.663439 3.941033 14 C 3.178228 3.656715 2.685091 3.754007 4.575757 15 H 3.663575 3.940334 3.016028 4.507621 5.347861 16 H 2.666989 2.993482 2.566824 3.170576 3.812260 6 7 8 9 10 6 H 0.000000 7 C 3.729432 0.000000 8 H 4.548379 1.105340 0.000000 9 C 3.203924 1.449402 2.156294 0.000000 10 H 3.839342 2.156294 2.364994 1.105339 0.000000 11 C 2.684411 2.478962 3.404285 1.335372 2.114620 12 H 2.566183 2.794306 3.866710 2.143225 3.115438 13 H 3.014762 3.474737 4.286243 2.129997 2.464525 14 C 3.843069 1.335372 2.114621 2.478962 3.404287 15 H 4.707284 2.129996 2.464525 3.474737 4.286244 16 H 3.486573 2.143226 3.115440 2.794307 3.866710 11 12 13 14 15 11 C 0.000000 12 H 1.098465 0.000000 13 H 1.097731 1.852030 0.000000 14 C 3.009540 2.807434 4.105444 0.000000 15 H 4.105443 3.868266 5.200014 1.097731 0.000000 16 H 2.807439 2.217971 3.868270 1.098467 1.852032 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): 4.2935413 2.1158970 1.5468006 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 132.9134356100 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000403 -0.000001 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) = 0.764091960074E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-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 -0.000844799 -0.000262286 -0.000077531 2 1 0.000080244 0.000153223 0.000323275 3 1 -0.000222058 0.000147178 -0.000325150 4 6 -0.000846013 0.000259920 -0.000077256 5 1 0.000080828 -0.000152626 0.000323751 6 1 -0.000221459 -0.000148146 -0.000324692 7 6 0.000600640 -0.000033034 -0.000200834 8 1 0.000055308 0.000008053 -0.000067900 9 6 0.000599845 0.000034409 -0.000199724 10 1 0.000055409 -0.000007700 -0.000067243 11 6 0.000287168 -0.000037776 0.000260262 12 1 0.000021596 0.000005216 0.000066354 13 1 0.000022484 -0.000001955 0.000019152 14 6 0.000286566 0.000038814 0.000261427 15 1 0.000022514 0.000002032 0.000019085 16 1 0.000021726 -0.000005322 0.000067026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846013 RMS 0.000263535 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 = 0.000000468 at pt 13 Maximum DWI gradient std dev = 0.195598530 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.22606 # 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 -2.216032 -0.666208 0.341818 2 1 0 -2.933660 -1.261675 -0.239171 3 1 0 -1.491241 -1.257395 0.920075 4 6 0 -2.218111 0.660103 0.340916 5 1 0 -2.937601 1.252528 -0.240880 6 1 0 -1.495181 1.254343 0.918375 7 6 0 1.581762 -0.722583 0.180541 8 1 0 2.358526 -1.179397 0.820635 9 6 0 1.579670 0.726837 0.180858 10 1 0 2.354816 1.185613 0.821509 11 6 0 0.744761 1.505807 -0.511447 12 1 0 -0.049552 1.108957 -1.158144 13 1 0 0.802247 2.601124 -0.466854 14 6 0 0.748768 -1.503659 -0.511699 15 1 0 0.809439 -2.598824 -0.467612 16 1 0 -0.047026 -1.108821 -1.157809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098690 0.000000 3 H 1.099639 1.850525 0.000000 4 C 1.326312 2.131136 2.130859 0.000000 5 H 2.131137 2.514206 3.120815 1.098690 0.000000 6 H 2.130859 3.120814 2.511741 1.099640 1.850527 7 C 3.801635 4.566816 3.205664 4.046798 4.950080 8 H 4.628089 5.397887 3.851841 4.955754 5.923684 9 C 4.046459 4.949823 3.730162 3.801738 4.567269 10 H 4.954997 5.923026 4.557429 4.628044 5.398410 11 C 3.769881 4.611277 3.832003 3.196929 3.700966 12 H 3.177220 3.844800 3.463680 2.674192 3.033614 13 H 4.520997 5.378667 4.698066 3.680030 3.981989 14 C 3.196850 3.700419 2.669881 3.769773 4.610772 15 H 3.680171 3.981324 3.003038 4.521104 5.378162 16 H 2.673831 3.033136 2.534845 3.176300 3.843455 6 7 8 9 10 6 H 0.000000 7 C 3.730980 0.000000 8 H 4.558914 1.105333 0.000000 9 C 3.205761 1.449421 2.156307 0.000000 10 H 3.851829 2.156307 2.365013 1.105333 0.000000 11 C 2.669264 2.478939 3.404262 1.335348 2.114609 12 H 2.534346 2.794244 3.866648 2.143200 3.115427 13 H 3.001809 3.474736 4.286254 2.129993 2.464553 14 C 3.832361 1.335348 2.114610 2.478940 3.404264 15 H 4.698843 2.129992 2.464552 3.474735 4.286255 16 H 3.462981 2.143201 3.115429 2.794246 3.866648 11 12 13 14 15 11 C 0.000000 12 H 1.098472 0.000000 13 H 1.097730 1.852027 0.000000 14 C 3.009469 2.807306 4.105376 0.000000 15 H 4.105375 3.868118 5.199953 1.097730 0.000000 16 H 2.807310 2.217779 3.868123 1.098473 1.852030 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): 4.3070651 2.0894001 1.5309119 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 132.7647645739 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000402 -0.000001 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) = 0.762673897243E-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=1.43D-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=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.70D-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 -0.000832310 -0.000249874 -0.000053800 2 1 0.000088309 0.000146297 0.000301279 3 1 -0.000226520 0.000139561 -0.000299573 4 6 -0.000833413 0.000247563 -0.000053570 5 1 0.000088890 -0.000145717 0.000301725 6 1 -0.000225946 -0.000140522 -0.000299177 7 6 0.000567946 -0.000026163 -0.000176820 8 1 0.000052500 0.000006291 -0.000056872 9 6 0.000567191 0.000027470 -0.000175737 10 1 0.000052581 -0.000005964 -0.000056253 11 6 0.000304008 -0.000031292 0.000213919 12 1 0.000022590 0.000003652 0.000053748 13 1 0.000023981 -0.000001644 0.000015908 14 6 0.000303484 0.000032356 0.000215012 15 1 0.000024014 0.000001720 0.000015840 16 1 0.000022696 -0.000003735 0.000054370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833413 RMS 0.000253506 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 = 0.197134042 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.47546 # 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 -2.232799 -0.666218 0.341135 2 1 0 -2.969771 -1.261725 -0.215010 3 1 0 -1.489012 -1.257314 0.894923 4 6 0 -2.234880 0.660067 0.340246 5 1 0 -2.973716 1.252514 -0.216693 6 1 0 -1.492954 1.254233 0.893246 7 6 0 1.593307 -0.722574 0.177454 8 1 0 2.374892 -1.179394 0.811637 9 6 0 1.591199 0.726863 0.177791 10 1 0 2.371119 1.185660 0.812595 11 6 0 0.750824 1.505756 -0.507913 12 1 0 -0.047802 1.108816 -1.149222 13 1 0 0.808215 2.601079 -0.463391 14 6 0 0.754821 -1.503592 -0.508146 15 1 0 0.815423 -2.598764 -0.464160 16 1 0 -0.045336 -1.108681 -1.148802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098660 0.000000 3 H 1.099679 1.850571 0.000000 4 C 1.326287 2.131117 2.130806 0.000000 5 H 2.131118 2.514243 3.120780 1.098660 0.000000 6 H 2.130805 3.120780 2.511551 1.099680 1.850574 7 C 3.830020 4.611550 3.209580 4.073477 4.991395 8 H 4.659993 5.442996 3.865587 4.985562 5.964834 9 C 4.073121 4.991114 3.733488 3.830109 4.611981 10 H 4.984755 5.964123 4.568973 4.659891 5.443451 11 C 3.786867 4.646243 3.823529 3.216985 3.744481 12 H 3.185298 3.876870 3.442991 2.683878 3.074285 13 H 4.535445 5.408894 4.691425 3.697809 4.022747 14 C 3.216884 3.743930 2.657826 3.786753 4.645756 15 H 3.697957 4.022119 2.992827 4.535570 5.408433 16 H 2.683408 3.073713 2.506612 3.184310 3.875496 6 7 8 9 10 6 H 0.000000 7 C 3.734318 0.000000 8 H 4.570496 1.105327 0.000000 9 C 3.209672 1.449439 2.156328 0.000000 10 H 3.865522 2.156329 2.365057 1.105326 0.000000 11 C 2.657264 2.478903 3.404239 1.335325 2.114606 12 H 2.506249 2.794155 3.866565 2.143169 3.115415 13 H 2.991628 3.474726 4.286274 2.129991 2.464592 14 C 3.823871 1.335325 2.114607 2.478904 3.404240 15 H 4.692200 2.129990 2.464592 3.474726 4.286275 16 H 3.442225 2.143171 3.115417 2.794157 3.866565 11 12 13 14 15 11 C 0.000000 12 H 1.098473 0.000000 13 H 1.097729 1.852020 0.000000 14 C 3.009350 2.807109 4.105262 0.000000 15 H 4.105261 3.867896 5.199848 1.097729 0.000000 16 H 2.807114 2.217498 3.867900 1.098475 1.852023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194303 2.0624279 1.5149077 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 132.6079903724 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000399 -0.000001 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) = 0.761325489781E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.62D-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 -0.000815414 -0.000234057 -0.000031784 2 1 0.000091129 0.000137096 0.000276423 3 1 -0.000225346 0.000130296 -0.000272298 4 6 -0.000816299 0.000231803 -0.000031642 5 1 0.000091681 -0.000136516 0.000276802 6 1 -0.000224823 -0.000131260 -0.000271987 7 6 0.000535711 -0.000019889 -0.000153680 8 1 0.000049762 0.000004741 -0.000046793 9 6 0.000534992 0.000021146 -0.000152641 10 1 0.000049815 -0.000004445 -0.000046227 11 6 0.000316081 -0.000025358 0.000170794 12 1 0.000023309 0.000002428 0.000042619 13 1 0.000025164 -0.000001365 0.000012771 14 6 0.000315651 0.000026427 0.000171765 15 1 0.000025202 0.000001442 0.000012701 16 1 0.000023385 -0.000002487 0.000043178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816299 RMS 0.000242763 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 = 0.194846530 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.72486 # 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 -2.250007 -0.666230 0.340830 2 1 0 -3.004892 -1.261765 -0.190660 3 1 0 -1.488633 -1.257253 0.870328 4 6 0 -2.252087 0.660030 0.339951 5 1 0 -3.008834 1.252491 -0.192325 6 1 0 -1.492570 1.254137 0.868667 7 6 0 1.604688 -0.722566 0.174618 8 1 0 2.390384 -1.179404 0.803677 9 6 0 1.602563 0.726888 0.174975 10 1 0 2.386547 1.185718 0.804719 11 6 0 0.757481 1.505685 -0.504990 12 1 0 -0.044763 1.108641 -1.141695 13 1 0 0.814740 2.601016 -0.460513 14 6 0 0.761469 -1.503504 -0.505204 15 1 0 0.821964 -2.598684 -0.461296 16 1 0 -0.042354 -1.108502 -1.141190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098633 0.000000 3 H 1.099712 1.850609 0.000000 4 C 1.326262 2.131093 2.130759 0.000000 5 H 2.131094 2.514259 3.120746 1.098633 0.000000 6 H 2.130758 3.120745 2.511393 1.099713 1.850612 7 C 3.858688 4.655361 3.215360 4.100441 5.031907 8 H 4.691567 5.486756 3.880370 5.015086 6.004805 9 C 4.100071 5.031607 3.738425 3.858758 4.655766 10 H 5.014233 6.004045 4.581422 4.691405 5.487139 11 C 3.804946 4.681136 3.817113 3.238296 3.787744 12 H 3.195489 3.909687 3.424974 2.696072 3.115721 13 H 4.550793 5.439069 4.686459 3.716664 4.063270 14 C 3.238177 3.787196 2.648714 3.804824 4.680661 15 H 3.716826 4.062687 2.985217 4.550935 5.438650 16 H 2.695500 3.115065 2.481946 3.194433 3.908278 6 7 8 9 10 6 H 0.000000 7 C 3.739260 0.000000 8 H 4.582976 1.105321 0.000000 9 C 3.215439 1.449455 2.156357 0.000000 10 H 3.880247 2.156357 2.365125 1.105320 0.000000 11 C 2.648196 2.478856 3.404215 1.335305 2.114609 12 H 2.481707 2.794045 3.866466 2.143138 3.115403 13 H 2.984038 3.474709 4.286304 2.129992 2.464642 14 C 3.817433 1.335305 2.114610 2.478857 3.404217 15 H 4.687227 2.129991 2.464641 3.474709 4.286305 16 H 3.424137 2.143139 3.115406 2.794047 3.866467 11 12 13 14 15 11 C 0.000000 12 H 1.098469 0.000000 13 H 1.097728 1.852008 0.000000 14 C 3.009192 2.806855 4.105109 0.000000 15 H 4.105108 3.867611 5.199705 1.097728 0.000000 16 H 2.806860 2.217144 3.867616 1.098471 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): 4.3306376 2.0351649 1.4988669 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 132.4442225286 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000395 -0.000001 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) = 0.760043917676E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-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=2.85D-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 -0.000793100 -0.000219600 -0.000013191 2 1 0.000092830 0.000128498 0.000253779 3 1 -0.000222593 0.000122056 -0.000248136 4 6 -0.000793715 0.000217403 -0.000013174 5 1 0.000093339 -0.000127897 0.000254075 6 1 -0.000222127 -0.000123041 -0.000247913 7 6 0.000503786 -0.000014578 -0.000132236 8 1 0.000046969 0.000003458 -0.000037982 9 6 0.000503092 0.000015794 -0.000131244 10 1 0.000046991 -0.000003191 -0.000037469 11 6 0.000322722 -0.000020224 0.000133021 12 1 0.000023774 0.000001498 0.000033104 13 1 0.000025893 -0.000001122 0.000009992 14 6 0.000322378 0.000021283 0.000133852 15 1 0.000025939 0.000001199 0.000009918 16 1 0.000023822 -0.000001535 0.000033603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793715 RMS 0.000232054 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 = 0.000000358 at pt 63 Maximum DWI gradient std dev = 0.191870530 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.97427 # 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 -2.267543 -0.666243 0.340858 2 1 0 -3.039127 -1.261796 -0.166024 3 1 0 -1.489759 -1.257205 0.846085 4 6 0 -2.269618 0.659994 0.339985 5 1 0 -3.043060 1.252463 -0.167678 6 1 0 -1.493684 1.254048 0.844432 7 6 0 1.615873 -0.722557 0.172039 8 1 0 2.405025 -1.179424 0.796726 9 6 0 1.613732 0.726912 0.172417 10 1 0 2.401125 1.185783 0.797852 11 6 0 0.764646 1.505599 -0.502634 12 1 0 -0.040576 1.108443 -1.135483 13 1 0 0.821739 2.600938 -0.458179 14 6 0 0.768626 -1.503400 -0.502832 15 1 0 0.828982 -2.598588 -0.458980 16 1 0 -0.038223 -1.108295 -1.134897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098615 0.000000 3 H 1.099744 1.850655 0.000000 4 C 1.326239 2.131072 2.130720 0.000000 5 H 2.131072 2.514263 3.120720 1.098615 0.000000 6 H 2.130719 3.120719 2.511257 1.099746 1.850658 7 C 3.887492 4.698307 3.222598 4.127553 5.071663 8 H 4.722718 5.529237 3.895873 5.044240 6.043656 9 C 4.127172 5.071350 3.744623 3.887539 4.698678 10 H 5.043343 6.042850 4.594507 4.722492 5.529543 11 C 3.823944 4.715980 3.812410 3.260646 3.830783 12 H 3.207566 3.943246 3.409257 2.710487 3.157895 13 H 4.566903 5.469219 4.682883 3.736418 4.103589 14 C 3.260517 3.830247 2.642062 3.823812 4.715513 15 H 3.736599 4.103060 2.979776 4.567059 5.468836 16 H 2.709822 3.157167 2.460370 3.206439 3.941794 6 7 8 9 10 6 H 0.000000 7 C 3.745454 0.000000 8 H 4.596084 1.105315 0.000000 9 C 3.222656 1.449471 2.156391 0.000000 10 H 3.895686 2.156392 2.365210 1.105315 0.000000 11 C 2.641575 2.478801 3.404193 1.335288 2.114618 12 H 2.460242 2.793922 3.866358 2.143105 3.115392 13 H 2.978606 3.474687 4.286341 2.129995 2.464698 14 C 3.812701 1.335288 2.114619 2.478801 3.404194 15 H 4.683638 2.129994 2.464697 3.474686 4.286342 16 H 3.408340 2.143107 3.115395 2.793923 3.866359 11 12 13 14 15 11 C 0.000000 12 H 1.098460 0.000000 13 H 1.097726 1.851991 0.000000 14 C 3.009002 2.806559 4.104925 0.000000 15 H 4.104924 3.867281 5.199531 1.097726 0.000000 16 H 2.806564 2.216739 3.867285 1.098462 1.851994 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): 4.3407534 2.0078341 1.4828831 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 132.2751714046 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000388 -0.000001 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) = 0.758825584518E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-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=2.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-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 -0.000765907 -0.000209556 0.000001551 2 1 0.000096791 0.000122406 0.000236033 3 1 -0.000221633 0.000116475 -0.000229410 4 6 -0.000766246 0.000207416 0.000001429 5 1 0.000097253 -0.000121756 0.000236242 6 1 -0.000221222 -0.000117503 -0.000229267 7 6 0.000472109 -0.000010289 -0.000112661 8 1 0.000044059 0.000002431 -0.000030401 9 6 0.000471429 0.000011463 -0.000111699 10 1 0.000044050 -0.000002193 -0.000029932 11 6 0.000324545 -0.000015891 0.000100842 12 1 0.000024043 0.000000795 0.000025034 13 1 0.000026174 -0.000000912 0.000007648 14 6 0.000324271 0.000016939 0.000101542 15 1 0.000026226 0.000000987 0.000007568 16 1 0.000024061 -0.000000812 0.000025482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766246 RMS 0.000221883 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 = 0.191331858 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.22370 # 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 -2.285295 -0.666257 0.341174 2 1 0 -3.072605 -1.261823 -0.140886 3 1 0 -1.492031 -1.257166 0.821879 4 6 0 -2.287360 0.659958 0.340302 5 1 0 -3.076521 1.252436 -0.142537 6 1 0 -1.495936 1.253963 0.820226 7 6 0 1.626829 -0.722548 0.169721 8 1 0 2.418826 -1.179452 0.790760 9 6 0 1.624671 0.726935 0.170120 10 1 0 2.414863 1.185854 0.791972 11 6 0 0.772236 1.505504 -0.500804 12 1 0 -0.035358 1.108231 -1.130526 13 1 0 0.829130 2.600852 -0.456337 14 6 0 0.776209 -1.503284 -0.500988 15 1 0 0.836393 -2.598482 -0.457157 16 1 0 -0.033061 -1.108072 -1.129859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098607 0.000000 3 H 1.099781 1.850717 0.000000 4 C 1.326217 2.131055 2.130687 0.000000 5 H 2.131055 2.514263 3.120706 1.098607 0.000000 6 H 2.130686 3.120706 2.511133 1.099783 1.850720 7 C 3.916284 4.740462 3.230854 4.154672 5.110730 8 H 4.753342 5.570509 3.911753 5.072921 6.081444 9 C 4.154285 5.110410 3.751704 3.916304 4.740792 10 H 5.071984 6.080597 4.607935 4.753049 5.570730 11 C 3.843692 4.750837 3.809034 3.283830 3.873671 12 H 3.221323 3.977614 3.395421 2.726866 3.200872 13 H 4.583630 5.499391 4.680377 3.756889 4.143767 14 C 3.283696 3.873158 2.637322 3.843546 4.750369 15 H 3.757095 4.143302 2.976008 4.583798 5.499040 16 H 2.726114 3.200084 2.441333 3.220119 3.976110 6 7 8 9 10 6 H 0.000000 7 C 3.752521 0.000000 8 H 4.609527 1.105310 0.000000 9 C 3.230879 1.449485 2.156430 0.000000 10 H 3.911493 2.156430 2.365310 1.105309 0.000000 11 C 2.636853 2.478740 3.404172 1.335273 2.114632 12 H 2.441302 2.793790 3.866246 2.143074 3.115382 13 H 2.974836 3.474660 4.286383 2.129999 2.464759 14 C 3.809286 1.335273 2.114633 2.478740 3.404173 15 H 4.681111 2.129998 2.464759 3.474659 4.286383 16 H 3.394414 2.143075 3.115385 2.793792 3.866246 11 12 13 14 15 11 C 0.000000 12 H 1.098446 0.000000 13 H 1.097725 1.851969 0.000000 14 C 3.008791 2.806238 4.104720 0.000000 15 H 4.104719 3.866923 5.199338 1.097725 0.000000 16 H 2.806242 2.216304 3.866926 1.098449 1.851972 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): 4.3498545 1.9806400 1.4670424 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 132.1025795822 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000380 -0.000001 0.000053 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) = 0.757666998544E-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=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.98D-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=6.04D-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 -0.000735125 -0.000205028 0.000012918 2 1 0.000104827 0.000119538 0.000223614 3 1 -0.000224340 0.000114086 -0.000216296 4 6 -0.000735209 0.000202944 0.000012655 5 1 0.000105242 -0.000118812 0.000223744 6 1 -0.000223977 -0.000115179 -0.000216223 7 6 0.000440710 -0.000006883 -0.000094672 8 1 0.000041028 0.000001618 -0.000023832 9 6 0.000440034 0.000008011 -0.000093720 10 1 0.000040989 -0.000001406 -0.000023396 11 6 0.000322721 -0.000012229 0.000073341 12 1 0.000024180 0.000000255 0.000018122 13 1 0.000026101 -0.000000731 0.000005683 14 6 0.000322491 0.000013265 0.000073938 15 1 0.000026159 0.000000805 0.000005596 16 1 0.000024169 -0.000000255 0.000018528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735209 RMS 0.000212531 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 = 0.195038050 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.47314 # 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 -2.303166 -0.666273 0.341738 2 1 0 -3.105432 -1.261849 -0.114990 3 1 0 -1.495151 -1.257132 0.797379 4 6 0 -2.305217 0.659921 0.340862 5 1 0 -3.109321 1.252411 -0.116647 6 1 0 -1.499027 1.253876 0.795716 7 6 0 1.637521 -0.722539 0.167674 8 1 0 2.431777 -1.179486 0.785780 9 6 0 1.635345 0.726958 0.168096 10 1 0 2.427748 1.185928 0.787081 11 6 0 0.780187 1.505404 -0.499472 12 1 0 -0.029191 1.108015 -1.126796 13 1 0 0.836843 2.600760 -0.454944 14 6 0 0.784154 -1.503162 -0.499643 15 1 0 0.844129 -2.598369 -0.455788 16 1 0 -0.026951 -1.107840 -1.126048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098610 0.000000 3 H 1.099823 1.850796 0.000000 4 C 1.326196 2.131044 2.130659 0.000000 5 H 2.131044 2.514264 3.120704 1.098609 0.000000 6 H 2.130658 3.120704 2.511011 1.099825 1.850799 7 C 3.944931 4.781879 3.239746 4.181671 5.149153 8 H 4.783330 5.610603 3.927713 5.101028 6.118192 9 C 4.181281 5.148831 3.759337 3.944917 4.782158 10 H 5.100051 6.117306 4.621448 4.782964 5.610729 11 C 3.864049 4.785766 3.806651 3.307676 3.916482 12 H 3.236611 4.012888 3.383106 2.745014 3.244758 13 H 4.600854 5.529635 4.678658 3.777923 4.183863 14 C 3.307544 3.916002 2.634014 3.863883 4.785292 15 H 3.778162 4.183475 2.973479 4.601031 5.529312 16 H 2.744181 3.243919 2.424350 3.235321 4.011320 6 7 8 9 10 6 H 0.000000 7 C 3.760131 0.000000 8 H 4.623048 1.105305 0.000000 9 C 3.239728 1.449499 2.156471 0.000000 10 H 3.927372 2.156472 2.365418 1.105305 0.000000 11 C 2.633552 2.478676 3.404153 1.335260 2.114649 12 H 2.424407 2.793656 3.866132 2.143042 3.115372 13 H 2.972296 3.474630 4.286429 2.130004 2.464822 14 C 3.806853 1.335260 2.114649 2.478676 3.404154 15 H 4.679362 2.130003 2.464822 3.474630 4.286429 16 H 3.381995 2.143044 3.115375 2.793657 3.866132 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.097724 1.851942 0.000000 14 C 3.008569 2.805904 4.104504 0.000000 15 H 4.104503 3.866552 5.199134 1.097724 0.000000 16 H 2.805907 2.215857 3.866554 1.098432 1.851946 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): 4.3579937 1.9537466 1.4514164 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 131.9279293463 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000371 -0.000001 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) = 0.756564933822E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-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=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-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 -0.000702084 -0.000205813 0.000021706 2 1 0.000117452 0.000119805 0.000215674 3 1 -0.000231341 0.000114730 -0.000207804 4 6 -0.000701938 0.000203785 0.000021305 5 1 0.000117824 -0.000118983 0.000215736 6 1 -0.000231021 -0.000115909 -0.000207789 7 6 0.000409663 -0.000004176 -0.000077892 8 1 0.000037875 0.000000976 -0.000018036 9 6 0.000408977 0.000005257 -0.000076931 10 1 0.000037801 -0.000000789 -0.000017624 11 6 0.000318427 -0.000009128 0.000049322 12 1 0.000024281 -0.000000154 0.000012107 13 1 0.000025782 -0.000000577 0.000003998 14 6 0.000318219 0.000010154 0.000049840 15 1 0.000025846 0.000000650 0.000003904 16 1 0.000024235 0.000000172 0.000012482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702084 RMS 0.000204163 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 = 0.203882202 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.72258 # 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 -2.321073 -0.666290 0.342524 2 1 0 -3.137661 -1.261876 -0.088088 3 1 0 -1.498905 -1.257099 0.772290 4 6 0 -2.323106 0.659886 0.341640 5 1 0 -3.141516 1.252392 -0.089761 6 1 0 -1.502744 1.253783 0.770609 7 6 0 1.647910 -0.722530 0.165914 8 1 0 2.443847 -1.179524 0.781812 9 6 0 1.645715 0.726980 0.166360 10 1 0 2.439746 1.186004 0.783207 11 6 0 0.788454 1.505303 -0.498627 12 1 0 -0.022119 1.107802 -1.124301 13 1 0 0.844830 2.600667 -0.453980 14 6 0 0.792415 -1.503037 -0.498786 15 1 0 0.852140 -2.598253 -0.454852 16 1 0 -0.019938 -1.107607 -1.123467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098620 0.000000 3 H 1.099871 1.850891 0.000000 4 C 1.326177 2.131041 2.130633 0.000000 5 H 2.131041 2.514272 3.120713 1.098620 0.000000 6 H 2.130633 3.120714 2.510885 1.099873 1.850894 7 C 3.973309 4.822563 3.248985 4.208435 5.186934 8 H 4.812572 5.649490 3.943526 5.128452 6.153871 9 C 4.208045 5.186616 3.767274 3.973256 4.822783 10 H 5.127435 6.152946 4.634851 4.812124 5.649510 11 C 3.884907 4.820809 3.805010 3.332054 3.959267 12 H 3.253331 4.049162 3.372048 2.764806 3.289653 13 H 4.618481 5.559978 4.677520 3.799403 4.223914 14 C 3.331930 3.958829 2.631780 3.884716 4.820321 15 H 3.799680 4.223616 2.971864 4.618663 5.559680 16 H 2.763894 3.288769 2.409062 3.251946 4.047516 6 7 8 9 10 6 H 0.000000 7 C 3.768035 0.000000 8 H 4.636452 1.105300 0.000000 9 C 3.248913 1.449511 2.156514 0.000000 10 H 3.943093 2.156515 2.365532 1.105300 0.000000 11 C 2.631313 2.478612 3.404137 1.335250 2.114667 12 H 2.409200 2.793522 3.866020 2.143012 3.115362 13 H 2.970659 3.474600 4.286477 2.130010 2.464886 14 C 3.805151 1.335250 2.114668 2.478612 3.404137 15 H 4.678184 2.130009 2.464885 3.474599 4.286477 16 H 3.370816 2.143014 3.115365 2.793522 3.866020 11 12 13 14 15 11 C 0.000000 12 H 1.098409 0.000000 13 H 1.097723 1.851912 0.000000 14 C 3.008342 2.805568 4.104283 0.000000 15 H 4.104283 3.866178 5.198925 1.097723 0.000000 16 H 2.805570 2.215410 3.866179 1.098411 1.851915 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): 4.3651870 1.9272797 1.4360634 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 131.7523808486 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000360 -0.000001 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) = 0.755516352600E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-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=7.29D-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 -0.000667797 -0.000211205 0.000028642 2 1 0.000134500 0.000122794 0.000210943 3 1 -0.000242580 0.000117980 -0.000202603 4 6 -0.000667446 0.000209233 0.000028112 5 1 0.000134828 -0.000121852 0.000210949 6 1 -0.000242302 -0.000119265 -0.000202635 7 6 0.000379008 -0.000002048 -0.000062018 8 1 0.000034581 0.000000480 -0.000012855 9 6 0.000378298 0.000003082 -0.000061032 10 1 0.000034470 -0.000000318 -0.000012459 11 6 0.000312584 -0.000006542 0.000027787 12 1 0.000024444 -0.000000444 0.000006834 13 1 0.000025303 -0.000000450 0.000002499 14 6 0.000312378 0.000007558 0.000028254 15 1 0.000025373 0.000000519 0.000002398 16 1 0.000024358 0.000000480 0.000007182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667797 RMS 0.000196904 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 = 0.217832064 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.97202 # 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 -2.338948 -0.666308 0.343515 2 1 0 -3.169289 -1.261906 -0.059969 3 1 0 -1.503157 -1.257066 0.746369 4 6 0 -2.340958 0.659850 0.342619 5 1 0 -3.173100 1.252382 -0.061666 6 1 0 -1.506952 1.253680 0.744661 7 6 0 1.657956 -0.722520 0.164462 8 1 0 2.454985 -1.179565 0.778901 9 6 0 1.655740 0.727001 0.164935 10 1 0 2.450808 1.186080 0.780397 11 6 0 0.797005 1.505202 -0.498273 12 1 0 -0.014161 1.107595 -1.123068 13 1 0 0.853054 2.600575 -0.453441 14 6 0 0.800959 -1.502911 -0.498420 15 1 0 0.860391 -2.598137 -0.454345 16 1 0 -0.012047 -1.107377 -1.122144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098637 0.000000 3 H 1.099924 1.851000 0.000000 4 C 1.326159 2.131045 2.130608 0.000000 5 H 2.131045 2.514291 3.120731 1.098636 0.000000 6 H 2.130608 3.120732 2.510750 1.099926 1.851004 7 C 4.001307 4.862469 3.258372 4.234855 5.224029 8 H 4.840949 5.687086 3.959034 5.155081 6.188398 9 C 4.234469 5.223719 3.775343 4.001209 4.862620 10 H 5.154024 6.187434 4.648006 4.840412 5.686986 11 C 3.906182 4.855974 3.803945 3.356863 4.002034 12 H 3.271426 4.086508 3.362071 2.786161 3.335631 13 H 4.636436 5.590423 4.676823 3.821235 4.263922 14 C 3.356750 4.001649 2.630378 3.905960 4.855465 15 H 3.821558 4.263726 2.970949 4.636621 5.590147 16 H 2.785169 3.334707 2.395236 3.269931 4.084769 6 7 8 9 10 6 H 0.000000 7 C 3.776061 0.000000 8 H 4.649602 1.105297 0.000000 9 C 3.258235 1.449522 2.156558 0.000000 10 H 3.958498 2.156558 2.365650 1.105297 0.000000 11 C 2.629898 2.478548 3.404122 1.335241 2.114687 12 H 2.395449 2.793391 3.865912 2.142983 3.115351 13 H 2.969714 3.474569 4.286527 2.130018 2.464949 14 C 3.804011 1.335241 2.114688 2.478548 3.404123 15 H 4.677437 2.130017 2.464949 3.474569 4.286527 16 H 3.360699 2.142984 3.115354 2.793390 3.865911 11 12 13 14 15 11 C 0.000000 12 H 1.098385 0.000000 13 H 1.097722 1.851878 0.000000 14 C 3.008116 2.805236 4.104064 0.000000 15 H 4.104064 3.865809 5.198717 1.097722 0.000000 16 H 2.805237 2.214974 3.865809 1.098388 1.851882 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): 4.3714183 1.9013363 1.4210326 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 131.5768293081 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000348 -0.000001 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) = 0.754518370057E-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=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.75D-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 -0.000632895 -0.000220397 0.000034238 2 1 0.000155553 0.000128028 0.000208171 3 1 -0.000257729 0.000123376 -0.000199419 4 6 -0.000632354 0.000218480 0.000033582 5 1 0.000155840 -0.000126952 0.000208131 6 1 -0.000257490 -0.000124784 -0.000199491 7 6 0.000348760 -0.000000466 -0.000046930 8 1 0.000031104 0.000000126 -0.000008221 9 6 0.000348012 0.000001455 -0.000045903 10 1 0.000030945 0.000000009 -0.000007836 11 6 0.000305775 -0.000004507 0.000008153 12 1 0.000024772 -0.000000608 0.000002236 13 1 0.000024718 -0.000000354 0.000001124 14 6 0.000305557 0.000005509 0.000008588 15 1 0.000024798 0.000000420 0.000001015 16 1 0.000024634 0.000000665 0.000002563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632895 RMS 0.000190853 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 = 0.236616708 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 12.22145 # 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 -2.356725 -0.666327 0.344701 2 1 0 -3.200260 -1.261939 -0.030460 3 1 0 -1.507838 -1.257030 0.719427 4 6 0 -2.358708 0.659814 0.343787 5 1 0 -3.204019 1.252383 -0.032190 6 1 0 -1.511579 1.253566 0.717683 7 6 0 1.667617 -0.722510 0.163339 8 1 0 2.465139 -1.179609 0.777093 9 6 0 1.665378 0.727021 0.163842 10 1 0 2.460875 1.186155 0.778702 11 6 0 0.805815 1.505105 -0.498418 12 1 0 -0.005328 1.107399 -1.123135 13 1 0 0.861492 2.600486 -0.453336 14 6 0 0.809762 -1.502787 -0.498555 15 1 0 0.868858 -2.598021 -0.454277 16 1 0 -0.003288 -1.107153 -1.122113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098658 0.000000 3 H 1.099982 1.851121 0.000000 4 C 1.326143 2.131058 2.130582 0.000000 5 H 2.131057 2.514326 3.120756 1.098658 0.000000 6 H 2.130581 3.120757 2.510600 1.099984 1.851125 7 C 4.028819 4.901507 3.267791 4.260830 5.260349 8 H 4.868346 5.723256 3.974149 5.180803 6.221645 9 C 4.260451 5.260052 3.783442 4.028667 4.901577 10 H 5.179703 6.220640 4.660832 4.867706 5.723020 11 C 3.927802 4.891232 3.803358 3.382016 4.044750 12 H 3.290853 4.124959 3.353072 2.809019 3.382721 13 H 4.654659 5.620941 4.676487 3.843345 4.303850 14 C 3.381920 4.044428 2.629666 3.927541 4.890694 15 H 3.843722 4.303773 2.970609 4.654845 5.620685 16 H 2.807942 3.381759 2.382730 3.289231 4.123108 6 7 8 9 10 6 H 0.000000 7 C 3.784107 0.000000 8 H 4.662419 1.105294 0.000000 9 C 3.267575 1.449533 2.156602 0.000000 10 H 3.973495 2.156602 2.365768 1.105294 0.000000 11 C 2.629162 2.478486 3.404111 1.335235 2.114708 12 H 2.383017 2.793264 3.865808 2.142955 3.115341 13 H 2.969334 3.474540 4.286578 2.130026 2.465010 14 C 3.803333 1.335234 2.114709 2.478485 3.404111 15 H 4.677039 2.130025 2.465011 3.474539 4.286578 16 H 3.351535 2.142956 3.115343 2.793263 3.865807 11 12 13 14 15 11 C 0.000000 12 H 1.098360 0.000000 13 H 1.097721 1.851842 0.000000 14 C 3.007894 2.804913 4.103848 0.000000 15 H 4.103848 3.865451 5.198512 1.097721 0.000000 16 H 2.804913 2.214553 3.865449 1.098363 1.851846 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): 4.3766506 1.8759953 1.4063677 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 131.4019897279 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000334 -0.000001 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) = 0.753568325834E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.20D-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 -0.000597679 -0.000232659 0.000038769 2 1 0.000180157 0.000135086 0.000206260 3 1 -0.000276364 0.000130503 -0.000197144 4 6 -0.000596950 0.000230802 0.000037993 5 1 0.000180393 -0.000133857 0.000206180 6 1 -0.000276173 -0.000132054 -0.000197248 7 6 0.000318900 0.000000547 -0.000032659 8 1 0.000027391 -0.000000079 -0.000004151 9 6 0.000318105 0.000000407 -0.000031586 10 1 0.000027181 0.000000182 -0.000003790 11 6 0.000298290 -0.000003113 -0.000009785 12 1 0.000025337 -0.000000634 -0.000001653 13 1 0.000024064 -0.000000295 -0.000000171 14 6 0.000298058 0.000004094 -0.000009371 15 1 0.000024147 0.000000355 -0.000000281 16 1 0.000025144 0.000000717 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597679 RMS 0.000186076 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 = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259831308 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.47089 # 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 -2.374346 -0.666348 0.346073 2 1 0 -3.230473 -1.261976 0.000564 3 1 0 -1.512930 -1.256991 0.691324 4 6 0 -2.376296 0.659779 0.345137 5 1 0 -3.234171 1.252398 -0.001208 6 1 0 -1.516609 1.253437 0.689536 7 6 0 1.676852 -0.722500 0.162563 8 1 0 2.474252 -1.179654 0.776431 9 6 0 1.674588 0.727040 0.163099 10 1 0 2.469895 1.186229 0.778161 11 6 0 0.814863 1.505012 -0.499074 12 1 0 0.004367 1.107213 -1.124524 13 1 0 0.870123 2.600400 -0.453677 14 6 0 0.818801 -1.502664 -0.499199 15 1 0 0.877521 -2.597908 -0.454659 16 1 0 0.006327 -1.106935 -1.123400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098683 0.000000 3 H 1.100043 1.851251 0.000000 4 C 1.326128 2.131078 2.130552 0.000000 5 H 2.131077 2.514377 3.120786 1.098682 0.000000 6 H 2.130552 3.120788 2.510431 1.100046 1.851256 7 C 4.055741 4.939546 3.277190 4.286261 5.295771 8 H 4.894649 5.757832 3.988839 5.205510 6.253454 9 C 4.285892 5.295491 3.791526 4.055530 4.939525 10 H 5.204364 6.252405 4.673302 4.893897 5.757444 11 C 3.949700 4.926521 3.803199 3.407434 4.087342 12 H 3.311563 4.164502 3.344989 2.833312 3.430896 13 H 4.673095 5.651476 4.676477 3.865663 4.343624 14 C 3.407359 4.087091 2.629576 3.949393 4.925946 15 H 3.866100 4.343680 2.970790 4.673277 5.651237 16 H 2.832149 3.429899 2.371472 3.309799 4.162522 6 7 8 9 10 6 H 0.000000 7 C 3.792126 0.000000 8 H 4.674874 1.105292 0.000000 9 C 3.276884 1.449542 2.156646 0.000000 10 H 3.988056 2.156646 2.365887 1.105292 0.000000 11 C 2.629039 2.478426 3.404102 1.335230 2.114730 12 H 2.371828 2.793143 3.865711 2.142928 3.115330 13 H 2.969468 3.474511 4.286630 2.130036 2.465071 14 C 3.803068 1.335229 2.114731 2.478425 3.404102 15 H 4.676954 2.130035 2.465072 3.474510 4.286629 16 H 3.343266 2.142929 3.115333 2.793141 3.865708 11 12 13 14 15 11 C 0.000000 12 H 1.098333 0.000000 13 H 1.097720 1.851804 0.000000 14 C 3.007679 2.804602 4.103638 0.000000 15 H 4.103638 3.865105 5.198313 1.097720 0.000000 16 H 2.804600 2.214149 3.865101 1.098336 1.851808 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): 4.3808396 1.8513237 1.3921083 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 131.2284641502 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000320 -0.000001 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) = 0.752663945360E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562208 -0.000247350 0.000042363 2 1 0.000207827 0.000143590 0.000204232 3 1 -0.000298009 0.000138995 -0.000194823 4 6 -0.000561310 0.000245549 0.000041469 5 1 0.000208014 -0.000142198 0.000204124 6 1 -0.000297863 -0.000140695 -0.000194947 7 6 0.000289409 0.000000917 -0.000019382 8 1 0.000023390 -0.000000120 -0.000000701 9 6 0.000288563 0.000000010 -0.000018275 10 1 0.000023113 0.000000186 -0.000000364 11 6 0.000290215 -0.000002462 -0.000025949 12 1 0.000026204 -0.000000511 -0.000004795 13 1 0.000023332 -0.000000277 -0.000001375 14 6 0.000289958 0.000003411 -0.000025549 15 1 0.000023427 0.000000330 -0.000001489 16 1 0.000025937 0.000000623 -0.000004539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562208 RMS 0.000182596 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 = 0.289296031 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.72032 # 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 -2.391752 -0.666370 0.347620 2 1 0 -3.259793 -1.262018 0.033185 3 1 0 -1.518456 -1.256946 0.661964 4 6 0 -2.393665 0.659744 0.346657 5 1 0 -3.263420 1.252427 0.031362 6 1 0 -1.522064 1.253290 0.660122 7 6 0 1.685625 -0.722490 0.162150 8 1 0 2.482281 -1.179700 0.776939 9 6 0 1.683333 0.727059 0.162721 10 1 0 2.477819 1.186300 0.778802 11 6 0 0.824125 1.504923 -0.500243 12 1 0 0.014907 1.107038 -1.127244 13 1 0 0.878928 2.600317 -0.454475 14 6 0 0.828052 -1.502545 -0.500356 15 1 0 0.886360 -2.597796 -0.455504 16 1 0 0.016776 -1.106724 -1.126006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098710 0.000000 3 H 1.100108 1.851390 0.000000 4 C 1.326115 2.131106 2.130518 0.000000 5 H 2.131105 2.514449 3.120820 1.098708 0.000000 6 H 2.130518 3.120822 2.510240 1.100112 1.851395 7 C 4.081979 4.976433 3.286578 4.311058 5.330146 8 H 4.919758 5.790627 4.003134 5.229105 6.283646 9 C 4.310701 5.329888 3.799601 4.081699 4.976307 10 H 5.227908 6.282548 4.685437 4.918878 5.790066 11 C 3.971806 4.961743 3.803463 3.433036 4.129695 12 H 3.333498 4.205079 3.337797 2.858964 3.480077 13 H 4.691689 5.681942 4.676790 3.888123 4.383137 14 C 3.432986 4.129528 2.630097 3.971446 4.961123 15 H 3.888629 4.383344 2.971490 4.691864 5.681720 16 H 2.857707 3.479044 2.361428 3.331571 4.202949 6 7 8 9 10 6 H 0.000000 7 C 3.800126 0.000000 8 H 4.686989 1.105290 0.000000 9 C 3.286167 1.449551 2.156690 0.000000 10 H 4.002204 2.156690 2.366006 1.105291 0.000000 11 C 2.629518 2.478369 3.404097 1.335227 2.114753 12 H 2.361853 2.793028 3.865619 2.142903 3.115321 13 H 2.970113 3.474484 4.286683 2.130046 2.465131 14 C 3.803207 1.335227 2.114754 2.478368 3.404095 15 H 4.677179 2.130045 2.465132 3.474482 4.286682 16 H 3.335858 2.142904 3.115323 2.793025 3.865616 11 12 13 14 15 11 C 0.000000 12 H 1.098306 0.000000 13 H 1.097720 1.851765 0.000000 14 C 3.007470 2.804303 4.103434 0.000000 15 H 4.103435 3.864772 5.198119 1.097719 0.000000 16 H 2.804298 2.213763 3.864766 1.098308 1.851769 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): 4.3839428 1.8273789 1.3782898 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 131.0567735482 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000304 -0.000001 -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) = 0.751803557077E-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=1.44D-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=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526393 -0.000263897 0.000045016 2 1 0.000238086 0.000153221 0.000201233 3 1 -0.000322149 0.000148521 -0.000191612 4 6 -0.000525312 0.000262161 0.000044005 5 1 0.000238215 -0.000151653 0.000201105 6 1 -0.000322059 -0.000150385 -0.000191751 7 6 0.000260298 0.000000598 -0.000007357 8 1 0.000019090 0.000000010 0.000002046 9 6 0.000259385 0.000000315 -0.000006207 10 1 0.000018735 0.000000012 0.000002347 11 6 0.000281432 -0.000002631 -0.000040070 12 1 0.000027360 -0.000000232 -0.000007102 13 1 0.000022523 -0.000000302 -0.000002483 14 6 0.000281150 0.000003533 -0.000039678 15 1 0.000022629 0.000000348 -0.000002598 16 1 0.000027010 0.000000379 -0.000006895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526393 RMS 0.000180381 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 = 0.000000476 at pt 21 Maximum DWI gradient std dev = 0.338561683 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.96974 # 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 -2.408890 -0.666393 0.349331 2 1 0 -3.288059 -1.262065 0.067441 3 1 0 -1.524475 -1.256897 0.631289 4 6 0 -2.410760 0.659709 0.348336 5 1 0 -3.291604 1.252474 0.065557 6 1 0 -1.528001 1.253125 0.629384 7 6 0 1.693908 -0.722481 0.162103 8 1 0 2.489200 -1.179748 0.778612 9 6 0 1.691584 0.727076 0.162713 10 1 0 2.484621 1.186370 0.780620 11 6 0 0.833574 1.504838 -0.501918 12 1 0 0.026257 1.106873 -1.131265 13 1 0 0.887884 2.600239 -0.455732 14 6 0 0.837490 -1.502428 -0.502020 15 1 0 0.895356 -2.597687 -0.456812 16 1 0 0.028023 -1.106519 -1.129905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098737 0.000000 3 H 1.100175 1.851534 0.000000 4 C 1.326103 2.131142 2.130479 0.000000 5 H 2.131141 2.514542 3.120856 1.098736 0.000000 6 H 2.130480 3.120859 2.510025 1.100179 1.851539 7 C 4.107451 5.011996 3.296017 4.335139 5.363310 8 H 4.943592 5.821448 4.017119 5.251509 6.312040 9 C 4.334798 5.363078 3.807723 4.107094 5.011751 10 H 5.250257 6.310887 4.697309 4.942570 5.820693 11 C 3.994051 4.996776 3.804173 3.458740 4.171668 12 H 3.356573 4.246581 3.331482 2.885867 3.530125 13 H 4.710386 5.712232 4.677455 3.910657 4.422255 14 C 3.458719 4.171596 2.631265 3.993629 4.996103 15 H 3.911241 4.422633 2.972754 4.710552 5.712026 16 H 2.884510 3.529055 2.352588 3.354463 4.244279 6 7 8 9 10 6 H 0.000000 7 C 3.808158 0.000000 8 H 4.698834 1.105290 0.000000 9 C 3.295488 1.449559 2.156734 0.000000 10 H 4.016026 2.156734 2.366123 1.105291 0.000000 11 C 2.630635 2.478315 3.404094 1.335226 2.114777 12 H 2.353082 2.792919 3.865534 2.142881 3.115314 13 H 2.971312 3.474458 4.286737 2.130057 2.465189 14 C 3.803774 1.335225 2.114778 2.478313 3.404091 15 H 4.677738 2.130057 2.465191 3.474456 4.286735 16 H 3.329299 2.142882 3.115315 2.792914 3.865530 11 12 13 14 15 11 C 0.000000 12 H 1.098278 0.000000 13 H 1.097719 1.851726 0.000000 14 C 3.007268 2.804015 4.103237 0.000000 15 H 4.103238 3.864452 5.197932 1.097719 0.000000 16 H 2.804008 2.213393 3.864444 1.098281 1.851729 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): 4.3859306 1.8042075 1.3649419 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 130.8873648108 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.750986332269E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-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 -0.000490044 -0.000281730 0.000046673 2 1 0.000270361 0.000163650 0.000196468 3 1 -0.000348158 0.000158755 -0.000186746 4 6 -0.000488779 0.000280063 0.000045542 5 1 0.000270425 -0.000161901 0.000196331 6 1 -0.000348129 -0.000160784 -0.000186888 7 6 0.000231601 -0.000000423 0.000003148 8 1 0.000014534 0.000000311 0.000004012 9 6 0.000230609 0.000001335 0.000004338 10 1 0.000014087 -0.000000336 0.000004270 11 6 0.000271707 -0.000003636 -0.000051786 12 1 0.000028740 0.000000191 -0.000008527 13 1 0.000021619 -0.000000369 -0.000003471 14 6 0.000271398 0.000004474 -0.000051399 15 1 0.000021740 0.000000406 -0.000003589 16 1 0.000028291 -0.000000005 -0.000008375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490044 RMS 0.000179328 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 = 0.374399909 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 13.21916 # 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 -2.425717 -0.666417 0.351191 2 1 0 -3.315093 -1.262114 0.103324 3 1 0 -1.531075 -1.256843 0.599282 4 6 0 -2.427537 0.659675 0.350157 5 1 0 -3.318546 1.252539 0.101368 6 1 0 -1.534507 1.252938 0.597304 7 6 0 1.701683 -0.722471 0.162418 8 1 0 2.495008 -1.179797 0.781414 9 6 0 1.699323 0.727093 0.163072 10 1 0 2.490296 1.186438 0.783583 11 6 0 0.843183 1.504756 -0.504081 12 1 0 0.038366 1.106718 -1.136529 13 1 0 0.896972 2.600163 -0.457441 14 6 0 0.847086 -1.502313 -0.504170 15 1 0 0.904487 -2.597580 -0.458580 16 1 0 0.040017 -1.106320 -1.135034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098765 0.000000 3 H 1.100244 1.851682 0.000000 4 C 1.326093 2.131186 2.130434 0.000000 5 H 2.131184 2.514656 3.120892 1.098763 0.000000 6 H 2.130434 3.120896 2.509784 1.100248 1.851688 7 C 4.132094 5.046063 3.305620 4.358444 5.395099 8 H 4.966103 5.850116 4.030937 5.272674 6.338464 9 C 4.358121 5.394895 3.815987 4.131649 5.045683 10 H 5.271358 6.337248 4.709035 4.964919 5.849139 11 C 4.016365 5.031478 3.805383 3.484465 4.213095 12 H 3.380683 4.288856 3.326049 2.913891 3.580853 13 H 4.729132 5.742224 4.678522 3.933201 4.460824 14 C 3.484480 4.213132 2.633156 4.015871 5.030743 15 H 3.933876 4.461398 2.974662 4.729287 5.742035 16 H 2.912425 3.579744 2.344959 3.378365 4.286356 6 7 8 9 10 6 H 0.000000 7 C 3.816319 0.000000 8 H 4.710529 1.105291 0.000000 9 C 3.304955 1.449566 2.156778 0.000000 10 H 4.029660 2.156778 2.366241 1.105291 0.000000 11 C 2.632464 2.478262 3.404093 1.335226 2.114802 12 H 2.345525 2.792815 3.865455 2.142862 3.115308 13 H 2.973145 3.474433 4.286791 2.130069 2.465247 14 C 3.804818 1.335226 2.114802 2.478260 3.404090 15 H 4.678683 2.130069 2.465248 3.474431 4.286788 16 H 3.323585 2.142861 3.115309 2.792809 3.865449 11 12 13 14 15 11 C 0.000000 12 H 1.098251 0.000000 13 H 1.097718 1.851686 0.000000 14 C 3.007072 2.803738 4.103045 0.000000 15 H 4.103047 3.864144 5.197749 1.097718 0.000000 16 H 2.803729 2.213039 3.864133 1.098253 1.851690 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): 4.3867903 1.7818435 1.3520859 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 130.7205925368 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.750212512471E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452931 -0.000300302 0.000047246 2 1 0.000304015 0.000174571 0.000189233 3 1 -0.000375342 0.000169374 -0.000179547 4 6 -0.000451464 0.000298711 0.000045991 5 1 0.000304002 -0.000172634 0.000189095 6 1 -0.000375385 -0.000171574 -0.000179684 7 6 0.000203446 -0.000002098 0.000011831 8 1 0.000009812 0.000000761 0.000005163 9 6 0.000202357 0.000003022 0.000013064 10 1 0.000009257 -0.000000843 0.000005366 11 6 0.000260688 -0.000005415 -0.000060707 12 1 0.000030212 0.000000735 -0.000009048 13 1 0.000020595 -0.000000472 -0.000004299 14 6 0.000260357 0.000006168 -0.000060322 15 1 0.000020733 0.000000497 -0.000004417 16 1 0.000029649 -0.000000503 -0.000008965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452931 RMS 0.000179277 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 = 0.413123905 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.46857 # 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 -2.442196 -0.666442 0.353180 2 1 0 -3.340719 -1.262165 0.140783 3 1 0 -1.538367 -1.256786 0.565960 4 6 0 -2.443960 0.659641 0.352103 5 1 0 -3.344065 1.252623 0.138745 6 1 0 -1.541692 1.252729 0.563899 7 6 0 1.708945 -0.722461 0.163080 8 1 0 2.499727 -1.179846 0.785280 9 6 0 1.706544 0.727110 0.163783 10 1 0 2.494863 1.186505 0.787628 11 6 0 0.852920 1.504679 -0.506700 12 1 0 0.051169 1.106571 -1.142941 13 1 0 0.906168 2.600091 -0.459584 14 6 0 0.856810 -1.502200 -0.506776 15 1 0 0.913735 -2.597475 -0.460789 16 1 0 0.052689 -1.106126 -1.141296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098792 0.000000 3 H 1.100312 1.851831 0.000000 4 C 1.326084 2.131237 2.130381 0.000000 5 H 2.131235 2.514792 3.120927 1.098790 0.000000 6 H 2.130382 3.120932 2.509517 1.100317 1.851838 7 C 4.155869 5.078473 3.315547 4.380931 5.425353 8 H 4.987274 5.876476 4.044778 5.292579 6.362768 9 C 4.380628 5.425184 3.824531 4.155322 5.077937 10 H 5.291191 6.361479 4.720779 4.985904 5.875244 11 C 4.038682 5.065696 3.807170 3.510136 4.253800 12 H 3.405704 4.331717 3.321509 2.942885 3.632033 13 H 4.747880 5.771786 4.680063 3.955697 4.498682 14 C 3.510193 4.253963 2.635880 4.038107 5.064888 15 H 3.956477 4.499481 2.977326 4.748022 5.771617 16 H 2.941297 3.630881 2.338564 3.403150 4.328988 6 7 8 9 10 6 H 0.000000 7 C 3.824745 0.000000 8 H 4.722235 1.105292 0.000000 9 C 3.314726 1.449573 2.156821 0.000000 10 H 4.043293 2.156822 2.366357 1.105293 0.000000 11 C 2.635115 2.478212 3.404094 1.335228 2.114827 12 H 2.339203 2.792717 3.865381 2.142845 3.115305 13 H 2.975722 3.474409 4.286845 2.130082 2.465303 14 C 3.806414 1.335228 2.114828 2.478209 3.404091 15 H 4.680083 2.130081 2.465305 3.474407 4.286842 16 H 3.318725 2.142844 3.115305 2.792709 3.865374 11 12 13 14 15 11 C 0.000000 12 H 1.098224 0.000000 13 H 1.097717 1.851648 0.000000 14 C 3.006882 2.803471 4.102859 0.000000 15 H 4.102862 3.863846 5.197572 1.097717 0.000000 16 H 2.803459 2.212698 3.863832 1.098227 1.851652 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): 4.3865285 1.7603046 1.3397333 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 130.5566944701 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.749483586009E-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=1.47D-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=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.08D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414815 -0.000319075 0.000046658 2 1 0.000338329 0.000185676 0.000178915 3 1 -0.000402923 0.000180069 -0.000169442 4 6 -0.000413129 0.000317570 0.000045275 5 1 0.000338226 -0.000183551 0.000178788 6 1 -0.000403052 -0.000182439 -0.000169564 7 6 0.000176003 -0.000004309 0.000018449 8 1 0.000005077 0.000001329 0.000005498 9 6 0.000174806 0.000005267 0.000019722 10 1 0.000004397 -0.000001475 0.000005630 11 6 0.000247964 -0.000007822 -0.000066475 12 1 0.000031590 0.000001361 -0.000008689 13 1 0.000019425 -0.000000601 -0.000004931 14 6 0.000247620 0.000008467 -0.000066095 15 1 0.000019584 0.000000614 -0.000005046 16 1 0.000030897 -0.000001080 -0.000008694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414815 RMS 0.000180027 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 = 0.454582185 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.71798 # 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 -2.458307 -0.666468 0.355279 2 1 0 -3.364765 -1.262216 0.179729 3 1 0 -1.546486 -1.256727 0.531379 4 6 0 -2.460006 0.659607 0.354152 5 1 0 -3.367987 1.252729 0.177596 6 1 0 -1.549687 1.252496 0.529222 7 6 0 1.715702 -0.722452 0.164066 8 1 0 2.503408 -1.179897 0.790114 9 6 0 1.713255 0.727125 0.164824 10 1 0 2.498369 1.186569 0.792664 11 6 0 0.862759 1.504605 -0.509732 12 1 0 0.064591 1.106432 -1.150378 13 1 0 0.915454 2.600021 -0.462133 14 6 0 0.866633 -1.502090 -0.509793 15 1 0 0.923082 -2.597372 -0.463412 16 1 0 0.065960 -1.105937 -1.148567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098817 0.000000 3 H 1.100379 1.851979 0.000000 4 C 1.326077 2.131294 2.130320 0.000000 5 H 2.131291 2.514947 3.120960 1.098814 0.000000 6 H 2.130322 3.120966 2.509226 1.100385 1.851987 7 C 4.178762 5.109084 3.325995 4.402586 5.453936 8 H 5.007126 5.900407 4.058878 5.311245 6.384835 9 C 4.402307 5.453805 3.833529 4.178099 5.108369 10 H 5.309774 6.383461 4.732740 5.005544 5.898883 11 C 4.060946 5.099275 3.809636 3.535687 4.293608 12 H 3.431500 4.374946 3.317890 2.972684 3.683409 13 H 4.766590 5.800788 4.682171 3.978097 4.535671 14 C 3.535794 4.293915 2.639581 4.060279 5.098385 15 H 3.978999 4.536728 2.980890 4.766719 5.800641 16 H 2.970962 3.682210 2.333440 3.428676 4.371957 6 7 8 9 10 6 H 0.000000 7 C 3.833605 0.000000 8 H 4.734150 1.105293 0.000000 9 C 3.324995 1.449579 2.156864 0.000000 10 H 4.057155 2.156865 2.366473 1.105295 0.000000 11 C 2.638726 2.478164 3.404097 1.335231 2.114853 12 H 2.334156 2.792624 3.865312 2.142831 3.115303 13 H 2.979182 3.474385 4.286899 2.130094 2.465356 14 C 3.808661 1.335231 2.114853 2.478160 3.404093 15 H 4.682028 2.130094 2.465359 3.474383 4.286895 16 H 3.314740 2.142829 3.115302 2.792614 3.865304 11 12 13 14 15 11 C 0.000000 12 H 1.098199 0.000000 13 H 1.097716 1.851610 0.000000 14 C 3.006697 2.803213 4.102679 0.000000 15 H 4.102681 3.863559 5.197399 1.097716 0.000000 16 H 2.803199 2.212370 3.863542 1.098201 1.851614 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): 4.3851710 1.7395899 1.3278835 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 130.3957641037 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.748802387642E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=3.18D-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 -0.000375474 -0.000337522 0.000044831 2 1 0.000372494 0.000196660 0.000165027 3 1 -0.000430058 0.000190537 -0.000155975 4 6 -0.000373547 0.000336115 0.000043317 5 1 0.000372285 -0.000194352 0.000164924 6 1 -0.000430288 -0.000193069 -0.000156067 7 6 0.000149514 -0.000006895 0.000022817 8 1 0.000000520 0.000001967 0.000005047 9 6 0.000148198 0.000007899 0.000024128 10 1 -0.000000306 -0.000002183 0.000005100 11 6 0.000233098 -0.000010655 -0.000068810 12 1 0.000032651 0.000002023 -0.000007517 13 1 0.000018084 -0.000000744 -0.000005328 14 6 0.000232752 0.000011163 -0.000068434 15 1 0.000018272 0.000000743 -0.000005446 16 1 0.000031807 -0.000001687 -0.000007614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430288 RMS 0.000181347 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 = 0.000000654 at pt 25 Maximum DWI gradient std dev = 0.498442420 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457867 -0.666468 0.355136 2 1 0 -3.363994 -1.262200 0.181845 3 1 0 -1.546398 -1.256734 0.529048 4 6 0 -2.459567 0.659608 0.354010 5 1 0 -3.367217 1.252721 0.179713 6 1 0 -1.549600 1.252497 0.526892 7 6 0 1.715472 -0.722452 0.164130 8 1 0 2.503152 -1.179897 0.790194 9 6 0 1.713026 0.727125 0.164887 10 1 0 2.498117 1.186569 0.792736 11 6 0 0.862534 1.504606 -0.509653 12 1 0 0.064423 1.106428 -1.150346 13 1 0 0.915191 2.600022 -0.462017 14 6 0 0.866408 -1.502092 -0.509716 15 1 0 0.922818 -2.597374 -0.463294 16 1 0 0.065796 -1.105933 -1.148542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098176 0.000000 3 H 1.099743 1.850469 0.000000 4 C 1.326078 2.130956 2.129996 0.000000 5 H 2.130957 2.514924 3.120061 1.098176 0.000000 6 H 2.129994 3.120061 2.509234 1.099748 1.850477 7 C 4.178083 5.108093 3.325420 4.401943 5.453007 8 H 5.006455 5.899174 4.058688 5.310613 6.383693 9 C 4.401664 5.452873 3.833034 4.177423 5.107381 10 H 5.309144 6.382318 4.732584 5.004877 5.897653 11 C 4.060355 5.098717 3.808786 3.535009 4.292955 12 H 3.430974 4.374833 3.316570 2.972080 3.683288 13 H 4.766049 5.800236 4.681474 3.977449 4.534982 14 C 3.535116 4.293263 2.638345 4.059690 5.097832 15 H 3.978349 4.536039 2.979779 4.766177 5.800094 16 H 2.970363 3.682093 2.331570 3.428157 4.371852 6 7 8 9 10 6 H 0.000000 7 C 3.833108 0.000000 8 H 4.733990 1.105283 0.000000 9 C 3.324424 1.449580 2.156859 0.000000 10 H 4.056973 2.156858 2.366472 1.105283 0.000000 11 C 2.637494 2.478160 3.404083 1.335222 2.114828 12 H 2.332281 2.792600 3.865278 2.142802 3.115262 13 H 2.978081 3.474384 4.286891 2.130092 2.465341 14 C 3.807810 1.335221 2.114829 2.478156 3.404078 15 H 4.681327 2.130092 2.465345 3.474382 4.286886 16 H 3.313424 2.142801 3.115264 2.792591 3.865269 11 12 13 14 15 11 C 0.000000 12 H 1.098187 0.000000 13 H 1.097715 1.851602 0.000000 14 C 3.006701 2.803206 4.102682 0.000000 15 H 4.102685 3.863551 5.197402 1.097715 0.000000 16 H 2.803192 2.212361 3.863534 1.098190 1.851607 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): 4.3853894 1.7402013 1.3282189 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 130.4048220634 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.748788793764E-01 A.U. after 8 cycles NFock= 7 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377888 -0.000001481 0.000050401 2 1 -0.000044725 0.000000491 0.000081473 3 1 -0.000018582 0.000000626 -0.000072567 4 6 -0.000376223 0.000000063 0.000049127 5 1 -0.000044457 -0.000000349 0.000081272 6 1 -0.000018313 -0.000001007 -0.000072770 7 6 0.000154372 0.000000216 0.000027244 8 1 0.000006300 -0.000000097 0.000010553 9 6 0.000153151 0.000000377 0.000028639 10 1 0.000005917 0.000000124 0.000010985 11 6 0.000234544 -0.000001732 -0.000076254 12 1 0.000027389 -0.000000270 -0.000015773 13 1 0.000018572 -0.000000137 -0.000005422 14 6 0.000234174 0.000002598 -0.000075906 15 1 0.000018707 0.000000205 -0.000005587 16 1 0.000027062 0.000000374 -0.000015415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377888 RMS 0.000101147 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 = 0.0007023742 Magnitude of analytic gradient = 0.0007007688 Magnitude of difference = 0.0000055954 Angle between gradients (degrees)= 0.4378 Pt 81 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000808 at pt 95 Maximum DWI gradient std dev = 0.795524919 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.96737 # 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 -2.474022 -0.666495 0.357429 2 1 0 -3.387072 -1.262262 0.220186 3 1 0 -1.555539 -1.256674 0.495410 4 6 0 -2.475644 0.659574 0.356244 5 1 0 -3.390149 1.252856 0.217944 6 1 0 -1.558595 1.252243 0.493143 7 6 0 1.721990 -0.722442 0.165332 8 1 0 2.506175 -1.179947 0.795744 9 6 0 1.719485 0.727141 0.166155 10 1 0 2.500927 1.186632 0.798529 11 6 0 0.872638 1.504534 -0.513081 12 1 0 0.078486 1.106299 -1.158619 13 1 0 0.924776 2.599955 -0.464998 14 6 0 0.876497 -1.501982 -0.513127 15 1 0 0.932479 -2.597271 -0.466366 16 1 0 0.079680 -1.105753 -1.156615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098833 0.000000 3 H 1.100437 1.852104 0.000000 4 C 1.326071 2.131353 2.130251 0.000000 5 H 2.131350 2.515121 3.120981 1.098830 0.000000 6 H 2.130253 3.120988 2.508920 1.100444 1.852113 7 C 4.200779 5.137794 3.337147 4.423409 5.480742 8 H 5.025745 5.921858 4.073526 5.328745 6.404609 9 C 4.423156 5.480654 3.843139 4.199978 5.136869 10 H 5.327172 6.403131 4.745160 5.023909 5.919986 11 C 4.083049 5.132053 3.812790 3.560994 4.332331 12 H 3.457817 4.418289 3.315040 3.002991 3.734680 13 H 4.785175 5.829084 4.684862 4.000296 4.571614 14 C 3.561163 4.332809 2.644262 4.082277 5.131068 15 H 4.001347 4.572977 2.985372 4.785293 5.828968 16 H 3.001111 3.733423 2.329357 3.454678 4.414992 6 7 8 9 10 6 H 0.000000 7 C 3.843056 0.000000 8 H 4.746522 1.105295 0.000000 9 C 3.335935 1.449585 2.156906 0.000000 10 H 4.071521 2.156907 2.366587 1.105296 0.000000 11 C 2.643300 2.478117 3.404101 1.335235 2.114877 12 H 2.330161 2.792534 3.865246 2.142817 3.115300 13 H 2.983537 3.474362 4.286951 2.130106 2.465407 14 C 3.811562 1.335234 2.114877 2.478113 3.404095 15 H 4.684534 2.130106 2.465410 3.474359 4.286946 16 H 3.311463 2.142814 3.115299 2.792522 3.865236 11 12 13 14 15 11 C 0.000000 12 H 1.098174 0.000000 13 H 1.097715 1.851573 0.000000 14 C 3.006518 2.802965 4.102504 0.000000 15 H 4.102507 3.863282 5.197231 1.097715 0.000000 16 H 2.802947 2.212053 3.863261 1.098176 1.851577 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): 4.3828407 1.7197159 1.3165377 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 130.2382694795 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.748172663111E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.08D-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=5.75D-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 -0.000335386 -0.000352145 0.000042342 2 1 0.000401158 0.000205359 0.000146116 3 1 -0.000451621 0.000198751 -0.000137681 4 6 -0.000333156 0.000350849 0.000040679 5 1 0.000400818 -0.000202877 0.000146042 6 1 -0.000451982 -0.000201438 -0.000137739 7 6 0.000124466 -0.000009342 0.000025164 8 1 -0.000003450 0.000002533 0.000004205 9 6 0.000122981 0.000010432 0.000026551 10 1 -0.000004459 -0.000002838 0.000004141 11 6 0.000216280 -0.000013320 -0.000068413 12 1 0.000032998 0.000002576 -0.000006012 13 1 0.000016610 -0.000000859 -0.000005499 14 6 0.000215944 0.000013652 -0.000068040 15 1 0.000016829 0.000000840 -0.000005607 16 1 0.000031970 -0.000002173 -0.000006249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451982 RMS 0.000181774 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 = 0.000000760 at pt 34 Maximum DWI gradient std dev = 0.519028431 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473548 -0.666495 0.357259 2 1 0 -3.386152 -1.262244 0.222335 3 1 0 -1.555530 -1.256682 0.492993 4 6 0 -2.475172 0.659575 0.356075 5 1 0 -3.389232 1.252847 0.220093 6 1 0 -1.558589 1.252244 0.490728 7 6 0 1.721754 -0.722443 0.165394 8 1 0 2.505933 -1.179947 0.795790 9 6 0 1.719251 0.727140 0.166214 10 1 0 2.500691 1.186632 0.798563 11 6 0 0.872385 1.504535 -0.512973 12 1 0 0.078266 1.106294 -1.158519 13 1 0 0.924488 2.599955 -0.464857 14 6 0 0.876244 -1.501984 -0.513020 15 1 0 0.932189 -2.597271 -0.466220 16 1 0 0.079466 -1.105748 -1.156526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098166 0.000000 3 H 1.099774 1.850531 0.000000 4 C 1.326072 2.131000 2.129913 0.000000 5 H 2.131000 2.515094 3.120044 1.098165 0.000000 6 H 2.129912 3.120044 2.508929 1.099779 1.850539 7 C 4.200060 5.136665 3.336664 4.422727 5.479683 8 H 5.025054 5.920497 4.073457 5.328095 6.403348 9 C 4.422475 5.479594 3.842725 4.199262 5.135744 10 H 5.326527 6.401871 4.745112 5.023226 5.918632 11 C 4.082394 5.131363 3.811963 3.560245 4.331525 12 H 3.457184 4.418023 3.313675 3.002266 3.734380 13 H 4.784581 5.828416 4.684188 3.999586 4.570780 14 C 3.560413 4.332003 2.643060 4.081624 5.130383 15 H 4.000633 4.572141 2.984295 4.784697 5.828303 16 H 3.000395 3.733130 2.327425 3.454056 4.414738 6 7 8 9 10 6 H 0.000000 7 C 3.842639 0.000000 8 H 4.746467 1.105281 0.000000 9 C 3.335458 1.449585 2.156899 0.000000 10 H 4.071464 2.156899 2.366586 1.105281 0.000000 11 C 2.642102 2.478111 3.404082 1.335222 2.114844 12 H 2.328221 2.792503 3.865202 2.142780 3.115248 13 H 2.982471 3.474359 4.286940 2.130102 2.465386 14 C 3.810734 1.335221 2.114846 2.478107 3.404076 15 H 4.683854 2.130102 2.465390 3.474357 4.286934 16 H 3.310105 2.142779 3.115249 2.792492 3.865191 11 12 13 14 15 11 C 0.000000 12 H 1.098158 0.000000 13 H 1.097713 1.851562 0.000000 14 C 3.006521 2.802954 4.102505 0.000000 15 H 4.102508 3.863270 5.197232 1.097713 0.000000 16 H 2.802937 2.212043 3.863249 1.098161 1.851567 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): 4.3830869 1.7203652 1.3168956 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 130.2478469727 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.748158080812E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-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 -0.000337811 -0.000002090 0.000047708 2 1 -0.000036759 0.000000899 0.000077464 3 1 -0.000019576 0.000000845 -0.000068975 4 6 -0.000336014 0.000000780 0.000046352 5 1 -0.000036469 -0.000000712 0.000077248 6 1 -0.000019282 -0.000001250 -0.000069190 7 6 0.000130990 0.000000193 0.000030950 8 1 0.000004047 -0.000000080 0.000011107 9 6 0.000129663 0.000000344 0.000032417 10 1 0.000003637 0.000000103 0.000011556 11 6 0.000216281 -0.000001885 -0.000076828 12 1 0.000025640 -0.000000418 -0.000016205 13 1 0.000017137 0.000000420 -0.000005557 14 6 0.000215935 0.000002699 -0.000076480 15 1 0.000017290 -0.000000363 -0.000005729 16 1 0.000025291 0.000000516 -0.000015838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337811 RMS 0.000091322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000153 Magnitude of corrector gradient = 0.0006345287 Magnitude of analytic gradient = 0.0006326975 Magnitude of difference = 0.0000061976 Angle between gradients (degrees)= 0.5354 Pt 82 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000820 at pt 128 Maximum DWI gradient std dev = 0.857894106 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 14.21675 # 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 -2.489392 -0.666523 0.359643 2 1 0 -3.407509 -1.262299 0.261759 3 1 0 -1.565760 -1.256627 0.458469 4 6 0 -2.490923 0.659542 0.358391 5 1 0 -3.410413 1.253006 0.259389 6 1 0 -1.568643 1.251961 0.456073 7 6 0 1.727842 -0.722432 0.166852 8 1 0 2.508092 -1.179996 0.802087 9 6 0 1.725270 0.727156 0.167749 10 1 0 2.502596 1.186694 0.805142 11 6 0 0.882576 1.504466 -0.516734 12 1 0 0.092827 1.106175 -1.167577 13 1 0 0.934167 2.599892 -0.468186 14 6 0 0.886418 -1.501877 -0.516763 15 1 0 0.941964 -2.597172 -0.469657 16 1 0 0.093817 -1.105576 -1.165351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098849 0.000000 3 H 1.100493 1.852232 0.000000 4 C 1.326066 2.131417 2.130175 0.000000 5 H 2.131413 2.515308 3.120999 1.098846 0.000000 6 H 2.130178 3.121008 2.508591 1.100501 1.852242 7 C 4.222009 5.164522 3.349361 4.443480 5.505687 8 H 5.043239 5.940797 4.089037 5.345177 6.422050 9 C 4.443257 5.505650 3.853672 4.221042 5.163347 10 H 5.343485 6.420450 4.758312 5.041103 5.938512 11 C 4.105045 5.163901 3.816937 3.586117 4.369823 12 H 3.484640 4.461505 3.313272 3.033781 3.785562 13 H 4.803699 5.856577 4.688397 4.022366 4.606392 14 C 3.586363 4.370504 2.650359 4.104152 5.162805 15 H 4.023599 4.608120 2.991180 4.803807 5.856498 16 H 3.031723 3.784242 2.326758 3.481136 4.457849 6 7 8 9 10 6 H 0.000000 7 C 3.853400 0.000000 8 H 4.759613 1.105296 0.000000 9 C 3.347897 1.449590 2.156947 0.000000 10 H 4.086698 2.156948 2.366698 1.105298 0.000000 11 C 2.649262 2.478072 3.404105 1.335238 2.114900 12 H 2.327655 2.792450 3.865185 2.142806 3.115300 13 H 2.989186 3.474338 4.287001 2.130117 2.465454 14 C 3.815412 1.335237 2.114900 2.478067 3.404098 15 H 4.687852 2.130117 2.465457 3.474336 4.286996 16 H 3.309195 2.142802 3.115297 2.792436 3.865174 11 12 13 14 15 11 C 0.000000 12 H 1.098151 0.000000 13 H 1.097714 1.851537 0.000000 14 C 3.006346 2.802728 4.102335 0.000000 15 H 4.102338 3.863018 5.197070 1.097714 0.000000 16 H 2.802707 2.211753 3.862994 1.098152 1.851541 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): 4.3795088 1.7005878 1.3056464 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 130.0832310547 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000210 0.000000 -0.000058 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) = 0.747600593502E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293631 -0.000366734 0.000038326 2 1 0.000430046 0.000214197 0.000123909 3 1 -0.000472992 0.000206949 -0.000116350 4 6 -0.000291056 0.000365560 0.000036505 5 1 0.000429541 -0.000211536 0.000123883 6 1 -0.000473506 -0.000209787 -0.000116357 7 6 0.000100787 -0.000012032 0.000024862 8 1 -0.000007024 0.000003143 0.000002497 9 6 0.000099131 0.000013231 0.000026305 10 1 -0.000008240 -0.000003544 0.000002306 11 6 0.000196412 -0.000016244 -0.000063893 12 1 0.000032803 0.000003152 -0.000003614 13 1 0.000014901 -0.000000988 -0.000005380 14 6 0.000196104 0.000016360 -0.000063518 15 1 0.000015158 0.000000950 -0.000005486 16 1 0.000031567 -0.000002677 -0.000003994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473506 RMS 0.000182834 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 = 0.000000586 at pt 32 Maximum DWI gradient std dev = 0.577527302 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 -2.488846 -0.666522 0.359442 2 1 0 -3.406413 -1.262279 0.264128 3 1 0 -1.565782 -1.256638 0.455776 4 6 0 -2.490379 0.659543 0.358191 5 1 0 -3.409321 1.252996 0.261758 6 1 0 -1.568669 1.251966 0.453383 7 6 0 1.727579 -0.722433 0.166914 8 1 0 2.507839 -1.179996 0.802107 9 6 0 1.725009 0.727155 0.167807 10 1 0 2.502352 1.186694 0.805149 11 6 0 0.882276 1.504467 -0.516594 12 1 0 0.092545 1.106168 -1.167422 13 1 0 0.933829 2.599892 -0.468011 14 6 0 0.886118 -1.501879 -0.516624 15 1 0 0.941622 -2.597173 -0.469477 16 1 0 0.093542 -1.105569 -1.165209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098153 0.000000 3 H 1.099802 1.850590 0.000000 4 C 1.326067 2.131048 2.129825 0.000000 5 H 2.131048 2.515277 3.120023 1.098153 0.000000 6 H 2.129823 3.120024 2.508607 1.099807 1.850600 7 C 4.221188 5.163212 3.348887 4.442703 5.504457 8 H 5.042466 5.939240 4.089035 5.344450 6.420607 9 C 4.442481 5.504418 3.853267 4.220227 5.162042 10 H 5.342763 6.419009 4.758324 5.040339 5.936964 11 C 4.104277 5.163067 3.816044 3.585240 4.368852 12 H 3.483866 4.461119 3.311748 3.032897 3.785126 13 H 4.803003 5.855774 4.687671 4.021537 4.605392 14 C 3.585484 4.369532 2.649061 4.103386 5.161977 15 H 4.022764 4.607117 2.990017 4.803110 5.855699 16 H 3.030849 3.783814 2.324601 3.480375 4.457478 6 7 8 9 10 6 H 0.000000 7 C 3.852994 0.000000 8 H 4.759617 1.105279 0.000000 9 C 3.347431 1.449590 2.156939 0.000000 10 H 4.086711 2.156938 2.366698 1.105279 0.000000 11 C 2.647969 2.478064 3.404081 1.335222 2.114859 12 H 2.325489 2.792413 3.865131 2.142762 3.115235 13 H 2.988037 3.474336 4.286987 2.130111 2.465427 14 C 3.814519 1.335221 2.114861 2.478059 3.404074 15 H 4.687121 2.130111 2.465432 3.474333 4.286980 16 H 3.307681 2.142760 3.115237 2.792400 3.865119 11 12 13 14 15 11 C 0.000000 12 H 1.098132 0.000000 13 H 1.097713 1.851525 0.000000 14 C 3.006348 2.802714 4.102336 0.000000 15 H 4.102340 3.863004 5.197071 1.097713 0.000000 16 H 2.802694 2.211739 3.862979 1.098135 1.851531 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): 4.3797857 1.7013221 1.3060544 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 130.0937871398 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.747584628853E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 -0.000296016 -0.000001972 0.000043865 2 1 -0.000029342 0.000000902 0.000071829 3 1 -0.000020177 0.000000911 -0.000064014 4 6 -0.000294070 0.000000789 0.000042432 5 1 -0.000029027 -0.000000673 0.000071600 6 1 -0.000019862 -0.000001339 -0.000064242 7 6 0.000109167 0.000000172 0.000032344 8 1 0.000002294 -0.000000071 0.000011032 9 6 0.000107705 0.000000314 0.000033910 10 1 0.000001846 0.000000091 0.000011510 11 6 0.000194570 -0.000001294 -0.000074560 12 1 0.000023993 -0.000000192 -0.000015355 13 1 0.000015435 -0.000000102 -0.000005499 14 6 0.000194252 0.000002024 -0.000074206 15 1 0.000015607 0.000000160 -0.000005683 16 1 0.000023625 0.000000280 -0.000014963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296016 RMS 0.000080833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000210 Magnitude of corrector gradient = 0.0005623905 Magnitude of analytic gradient = 0.0005600261 Magnitude of difference = 0.0000080437 Angle between gradients (degrees)= 0.7849 Pt 83 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000719 at pt 151 Maximum DWI gradient std dev = 0.930412555 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 14.46611 # 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 -2.504435 -0.666551 0.361904 2 1 0 -3.425982 -1.262321 0.304357 3 1 0 -1.577288 -1.256594 0.420618 4 6 0 -2.505854 0.659510 0.360571 5 1 0 -3.428674 1.253183 0.301833 6 1 0 -1.579958 1.251651 0.418069 7 6 0 1.733308 -0.722421 0.168572 8 1 0 2.509289 -1.180042 0.808976 9 6 0 1.730650 0.727170 0.169561 10 1 0 2.503485 1.186755 0.812362 11 6 0 0.892543 1.504403 -0.520627 12 1 0 0.107514 1.106061 -1.177085 13 1 0 0.943607 2.599833 -0.471638 14 6 0 0.896370 -1.501777 -0.520635 15 1 0 0.951526 -2.597078 -0.473236 16 1 0 0.108255 -1.105410 -1.174588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098864 0.000000 3 H 1.100545 1.852355 0.000000 4 C 1.326062 2.131485 2.130092 0.000000 5 H 2.131480 2.515507 3.121013 1.098861 0.000000 6 H 2.130096 3.121024 2.508247 1.100555 1.852367 7 C 4.242518 5.189239 3.362872 4.462857 5.528728 8 H 5.059740 5.957252 4.105702 5.360660 6.437172 9 C 4.462667 5.528752 3.865333 4.241347 5.187756 10 H 5.358817 6.435420 4.772434 5.057231 5.954458 11 C 4.126907 5.194711 3.822186 3.611019 4.405959 12 H 3.511826 4.504387 3.312604 3.064880 3.835814 13 H 4.822142 5.883172 4.692873 4.044281 4.639889 14 C 3.611364 4.406890 2.658017 4.125871 5.193483 15 H 4.045745 4.642069 2.998461 4.822247 5.883145 16 H 3.062606 3.834414 2.325638 3.507880 4.500294 6 7 8 9 10 6 H 0.000000 7 C 3.864834 0.000000 8 H 4.773666 1.105297 0.000000 9 C 3.361095 1.449594 2.156986 0.000000 10 H 4.102949 2.156987 2.366806 1.105299 0.000000 11 C 2.656746 2.478029 3.404108 1.335242 2.114921 12 H 2.326645 2.792373 3.865129 2.142797 3.115299 13 H 2.996257 3.474315 4.287048 2.130126 2.465495 14 C 3.820305 1.335241 2.114920 2.478023 3.404101 15 H 4.692073 2.130126 2.465499 3.474313 4.287042 16 H 3.307924 2.142792 3.115295 2.792356 3.865116 11 12 13 14 15 11 C 0.000000 12 H 1.098128 0.000000 13 H 1.097713 1.851502 0.000000 14 C 3.006182 2.802506 4.102174 0.000000 15 H 4.102179 3.862771 5.196917 1.097713 0.000000 16 H 2.802481 2.211473 3.862742 1.098129 1.851506 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): 4.3752592 1.6821652 1.2951809 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 129.9304679714 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.747092435346E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.78D-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 -0.000250571 -0.000380850 0.000033067 2 1 0.000457681 0.000222848 0.000097926 3 1 -0.000492761 0.000214808 -0.000091499 4 6 -0.000247556 0.000379819 0.000031064 5 1 0.000456963 -0.000219988 0.000097962 6 1 -0.000493487 -0.000217819 -0.000091438 7 6 0.000079070 -0.000014416 0.000022122 8 1 -0.000009754 0.000003649 0.000000313 9 6 0.000077188 0.000015802 0.000023647 10 1 -0.000011266 -0.000004183 -0.000000067 11 6 0.000173345 -0.000018848 -0.000055731 12 1 0.000031689 0.000003632 -0.000000709 13 1 0.000012953 -0.000001095 -0.000004953 14 6 0.000173085 0.000018666 -0.000055349 15 1 0.000013265 0.000001032 -0.000005052 16 1 0.000030156 -0.000003057 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493487 RMS 0.000184324 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 = 0.000000831 at pt 42 Maximum DWI gradient std dev = 0.690797307 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503798 -0.666551 0.361664 2 1 0 -3.424674 -1.262299 0.307006 3 1 0 -1.577340 -1.256610 0.417574 4 6 0 -2.505220 0.659511 0.360333 5 1 0 -3.427371 1.253172 0.304484 6 1 0 -1.580016 1.251659 0.415029 7 6 0 1.733009 -0.722422 0.168638 8 1 0 2.509016 -1.180043 0.808976 9 6 0 1.730355 0.727170 0.169621 10 1 0 2.503226 1.186754 0.812342 11 6 0 0.892185 1.504403 -0.520450 12 1 0 0.107159 1.106053 -1.176872 13 1 0 0.943207 2.599833 -0.471424 14 6 0 0.896012 -1.501778 -0.520461 15 1 0 0.951120 -2.597079 -0.473015 16 1 0 0.107911 -1.105402 -1.174392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098142 0.000000 3 H 1.099827 1.850649 0.000000 4 C 1.326063 2.131101 2.129731 0.000000 5 H 2.131101 2.515473 3.120001 1.098141 0.000000 6 H 2.129730 3.120003 2.508272 1.099834 1.850660 7 C 4.241570 5.187708 3.362401 4.461959 5.527291 8 H 5.058860 5.955453 4.105772 5.359832 6.435506 9 C 4.461770 5.527313 3.864933 4.240407 5.186232 10 H 5.357997 6.433756 4.772513 5.056365 5.952672 11 C 4.125999 5.193708 3.821209 3.609984 4.404793 12 H 3.510885 4.503868 3.310886 3.063809 3.835227 13 H 4.821321 5.882210 4.692081 4.043305 4.638694 14 C 3.610327 4.405721 2.656593 4.124967 5.192488 15 H 4.044761 4.640867 2.997185 4.821424 5.882187 16 H 3.061549 3.833838 2.323207 3.506958 4.499796 6 7 8 9 10 6 H 0.000000 7 C 3.864433 0.000000 8 H 4.773736 1.105276 0.000000 9 C 3.360636 1.449595 2.156977 0.000000 10 H 4.103040 2.156975 2.366806 1.105277 0.000000 11 C 2.655331 2.478019 3.404081 1.335222 2.114873 12 H 2.324201 2.792329 3.865066 2.142745 3.115223 13 H 2.995000 3.474312 4.287031 2.130119 2.465462 14 C 3.819329 1.335222 2.114875 2.478014 3.404072 15 H 4.691275 2.130119 2.465468 3.474308 4.287023 16 H 3.306221 2.142743 3.115225 2.792314 3.865052 11 12 13 14 15 11 C 0.000000 12 H 1.098106 0.000000 13 H 1.097712 1.851489 0.000000 14 C 3.006184 2.802489 4.102176 0.000000 15 H 4.102180 3.862754 5.196918 1.097712 0.000000 16 H 2.802465 2.211456 3.862726 1.098110 1.851494 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): 4.3755652 1.6830041 1.2956511 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 129.9421640519 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.747075004917E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000253065 -0.000002636 0.000038763 2 1 -0.000021328 0.000001379 0.000064583 3 1 -0.000020969 0.000001284 -0.000057628 4 6 -0.000250941 0.000001594 0.000037252 5 1 -0.000020984 -0.000001104 0.000064342 6 1 -0.000020625 -0.000001733 -0.000057867 7 6 0.000089123 0.000000144 0.000031277 8 1 0.000001052 -0.000000052 0.000010283 9 6 0.000087489 0.000000298 0.000032974 10 1 0.000000557 0.000000071 0.000010799 11 6 0.000170158 -0.000001063 -0.000068510 12 1 0.000021389 -0.000000147 -0.000014048 13 1 0.000013530 -0.000000083 -0.000005128 14 6 0.000169893 0.000001693 -0.000068138 15 1 0.000013730 0.000000134 -0.000005328 16 1 0.000020991 0.000000222 -0.000013626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253065 RMS 0.000069734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000296 Magnitude of corrector gradient = 0.0004861735 Magnitude of analytic gradient = 0.0004831285 Magnitude of difference = 0.0000107175 Angle between gradients (degrees)= 1.2148 Pt 84 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000873 at pt 164 Maximum DWI gradient std dev = 1.020108885 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 14.71543 # 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 -2.519229 -0.666580 0.364191 2 1 0 -3.442455 -1.262317 0.347699 3 1 0 -1.590325 -1.256586 0.382104 4 6 0 -2.520504 0.659478 0.362758 5 1 0 -3.444874 1.253393 0.344984 6 1 0 -1.592723 1.251306 0.379365 7 6 0 1.738483 -0.722410 0.170426 8 1 0 2.509977 -1.180083 0.816191 9 6 0 1.735711 0.727185 0.171532 10 1 0 2.503771 1.186814 0.820002 11 6 0 0.902528 1.504345 -0.524676 12 1 0 0.122434 1.105959 -1.186928 13 1 0 0.953092 2.599779 -0.475279 14 6 0 0.906340 -1.501683 -0.524659 15 1 0 0.961178 -2.596990 -0.477041 16 1 0 0.122858 -1.105261 -1.184083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098873 0.000000 3 H 1.100586 1.852458 0.000000 4 C 1.326059 2.131552 2.130002 0.000000 5 H 2.131545 2.515713 3.121014 1.098869 0.000000 6 H 2.130008 3.121028 2.507895 1.100597 1.852472 7 C 4.262484 5.212010 3.378034 4.481693 5.549906 8 H 5.075519 5.971406 4.123925 5.375436 6.450123 9 C 4.481541 5.550006 3.878429 4.261046 5.210129 10 H 5.373393 6.448171 4.787858 5.072523 5.967952 11 C 4.148665 5.224398 3.828747 3.635723 4.440629 12 H 3.539245 4.546675 3.313160 3.096126 3.885123 13 H 4.840539 5.908799 4.698470 4.066071 4.672011 14 C 3.636203 4.441883 2.667513 4.147454 5.223006 15 H 4.067847 4.674776 3.007487 4.840656 5.908847 16 H 3.093577 3.883617 2.326121 3.534739 4.542027 6 7 8 9 10 6 H 0.000000 7 C 3.877646 0.000000 8 H 4.789010 1.105296 0.000000 9 C 3.375851 1.449598 2.157022 0.000000 10 H 4.120628 2.157023 2.366908 1.105300 0.000000 11 C 2.666007 2.477988 3.404111 1.335245 2.114939 12 H 2.327265 2.792303 3.865079 2.142789 3.115296 13 H 3.004990 3.474292 4.287090 2.130132 2.465528 14 C 3.826424 1.335243 2.114937 2.477982 3.404103 15 H 4.697363 2.130133 2.465532 3.474289 4.287083 16 H 3.307718 2.142782 3.115290 2.792284 3.865063 11 12 13 14 15 11 C 0.000000 12 H 1.098105 0.000000 13 H 1.097712 1.851467 0.000000 14 C 3.006030 2.802304 4.102025 0.000000 15 H 4.102030 3.862546 5.196775 1.097712 0.000000 16 H 2.802275 2.211222 3.862513 1.098105 1.851471 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): 4.3702126 1.6643425 1.2850702 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 129.7792472196 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= -0.000188 -0.000001 -0.000066 Rot= 1.000000 -0.000001 -0.000098 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746655247585E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206324 -0.000391421 0.000026661 2 1 0.000479751 0.000229503 0.000068140 3 1 -0.000506732 0.000220597 -0.000063138 4 6 -0.000202710 0.000390556 0.000024439 5 1 0.000478733 -0.000226406 0.000068257 6 1 -0.000507757 -0.000223819 -0.000062991 7 6 0.000059805 -0.000016132 0.000017094 8 1 -0.000011327 0.000003957 -0.000002120 9 6 0.000057618 0.000017814 0.000018734 10 1 -0.000013262 -0.000004679 -0.000002774 11 6 0.000146809 -0.000020745 -0.000044103 12 1 0.000029413 0.000003947 0.000002455 13 1 0.000010753 -0.000001161 -0.000004206 14 6 0.000146629 0.000020153 -0.000043708 15 1 0.000011141 0.000001066 -0.000004292 16 1 0.000027459 -0.000003230 0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507757 RMS 0.000184997 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 = 0.772667498 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518477 -0.666580 0.363901 2 1 0 -3.440888 -1.262293 0.350715 3 1 0 -1.590403 -1.256608 0.378601 4 6 0 -2.519756 0.659478 0.362471 5 1 0 -3.443315 1.253380 0.348005 6 1 0 -1.592809 1.251320 0.375868 7 6 0 1.738134 -0.722410 0.170503 8 1 0 2.509665 -1.180084 0.816187 9 6 0 1.735369 0.727185 0.171601 10 1 0 2.503480 1.186813 0.819968 11 6 0 0.902100 1.504346 -0.524461 12 1 0 0.121999 1.105950 -1.186660 13 1 0 0.952616 2.599779 -0.475021 14 6 0 0.905913 -1.501685 -0.524447 15 1 0 0.960694 -2.596991 -0.476772 16 1 0 0.122440 -1.105251 -1.183841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098131 0.000000 3 H 1.099850 1.850704 0.000000 4 C 1.326059 2.131156 2.129634 0.000000 5 H 2.131156 2.515676 3.119978 1.098130 0.000000 6 H 2.129634 3.119980 2.507930 1.099857 1.850717 7 C 4.261368 5.210204 3.377549 4.480636 5.548214 8 H 5.074491 5.969297 4.124063 5.374470 6.448172 9 C 4.480487 5.548310 3.878021 4.259942 5.208337 10 H 5.372440 6.446227 4.788005 5.071518 5.965866 11 C 4.147584 5.223196 3.827657 3.634494 4.439236 12 H 3.538109 4.546016 3.311200 3.094837 3.884379 13 H 4.839563 5.907649 4.697588 4.064914 4.670586 14 C 3.634970 4.440484 2.665924 4.146379 5.221814 15 H 4.066675 4.673337 3.006058 4.839674 5.907699 16 H 3.092309 3.882889 2.323352 3.533631 4.541399 6 7 8 9 10 6 H 0.000000 7 C 3.877237 0.000000 8 H 4.789144 1.105274 0.000000 9 C 3.375383 1.449598 2.157012 0.000000 10 H 4.120798 2.157010 2.366908 1.105275 0.000000 11 C 2.664430 2.477977 3.404080 1.335222 2.114884 12 H 2.324477 2.792255 3.865009 2.142731 3.115212 13 H 3.003589 3.474288 4.287071 2.130124 2.465491 14 C 3.825338 1.335221 2.114886 2.477971 3.404070 15 H 4.696473 2.130125 2.465498 3.474284 4.287061 16 H 3.305782 2.142729 3.115214 2.792237 3.864992 11 12 13 14 15 11 C 0.000000 12 H 1.098082 0.000000 13 H 1.097711 1.851453 0.000000 14 C 3.006033 2.802286 4.102027 0.000000 15 H 4.102032 3.862527 5.196776 1.097711 0.000000 16 H 2.802258 2.211203 3.862495 1.098085 1.851460 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): 4.3705378 1.6653132 1.2856204 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 129.7922685230 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\IRC\P2_IRC_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.746636518496E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-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 -0.000208977 -0.000003703 0.000032494 2 1 -0.000013246 0.000002110 0.000055525 3 1 -0.000021647 0.000001877 -0.000049634 4 6 -0.000206622 0.000002822 0.000030893 5 1 -0.000012865 -0.000001787 0.000055269 6 1 -0.000021264 -0.000002348 -0.000049887 7 6 0.000071111 0.000000111 0.000027701 8 1 0.000000369 -0.000000028 0.000008864 9 6 0.000069250 0.000000294 0.000029581 10 1 -0.000000189 0.000000049 0.000009433 11 6 0.000142691 -0.000000830 -0.000058951 12 1 0.000018164 -0.000000100 -0.000012025 13 1 0.000011379 -0.000000065 -0.000004464 14 6 0.000142504 0.000001333 -0.000058551 15 1 0.000011616 0.000000106 -0.000004687 16 1 0.000017727 0.000000158 -0.000011560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208977 RMS 0.000057956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000426 Magnitude of corrector gradient = 0.0004054095 Magnitude of analytic gradient = 0.0004015343 Magnitude of difference = 0.0000146778 Angle between gradients (degrees)= 2.0105 Pt 85 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000949 at pt 190 Maximum DWI gradient std dev = 1.110021422 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 = 0.24924 NET REACTION COORDINATE UP TO THIS POINT = 14.96467 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 2 Maximum number of steps reached. 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 -0.03699 -14.96467 2 -0.03695 -14.71543 3 -0.03690 -14.46611 4 -0.03684 -14.21675 5 -0.03678 -13.96737 6 -0.03671 -13.71798 7 -0.03663 -13.46857 8 -0.03656 -13.21916 9 -0.03648 -12.96974 10 -0.03639 -12.72032 11 -0.03630 -12.47089 12 -0.03620 -12.22145 13 -0.03610 -11.97202 14 -0.03600 -11.72258 15 -0.03589 -11.47314 16 -0.03577 -11.22370 17 -0.03565 -10.97427 18 -0.03552 -10.72486 19 -0.03539 -10.47546 20 -0.03525 -10.22606 21 -0.03510 -9.97665 22 -0.03494 -9.72722 23 -0.03478 -9.47778 24 -0.03461 -9.22833 25 -0.03444 -8.97888 26 -0.03427 -8.72944 27 -0.03409 -8.48000 28 -0.03391 -8.23057 29 -0.03372 -7.98113 30 -0.03353 -7.73170 31 -0.03333 -7.48226 32 -0.03312 -7.23281 33 -0.03291 -6.98337 34 -0.03269 -6.73392 35 -0.03245 -6.48447 36 -0.03221 -6.23502 37 -0.03195 -5.98557 38 -0.03167 -5.73613 39 -0.03139 -5.48669 40 -0.03108 -5.23726 41 -0.03074 -4.98784 42 -0.03038 -4.73844 43 -0.02999 -4.48906 44 -0.02954 -4.23969 45 -0.02904 -3.99034 46 -0.02845 -3.74099 47 -0.02777 -3.49163 48 -0.02696 -3.24224 49 -0.02600 -2.99283 50 -0.02485 -2.74339 51 -0.02348 -2.49394 52 -0.02186 -2.24449 53 -0.01996 -1.99504 54 -0.01777 -1.74561 55 -0.01527 -1.49620 56 -0.01246 -1.24682 57 -0.00942 -0.99746 58 -0.00627 -0.74812 59 -0.00328 -0.49877 60 -0.00095 -0.24943 61 0.00000 0.00000 62 -0.00116 0.24949 63 -0.00472 0.49891 64 -0.01037 0.74834 65 -0.01758 0.99776 66 -0.02587 1.24717 67 -0.03493 1.49659 68 -0.04452 1.74602 69 -0.05448 1.99546 70 -0.06462 2.24491 71 -0.07475 2.49436 72 -0.08462 2.74381 73 -0.09393 2.99327 74 -0.10232 3.24272 75 -0.10941 3.49214 76 -0.11476 3.74141 77 -0.11805 3.98949 78 -0.11953 4.22811 79 -0.12039 4.47497 80 -0.12107 4.72435 81 -0.12159 4.97382 82 -0.12199 5.22329 83 -0.12228 5.47277 84 -0.12248 5.72225 85 -0.12260 5.97175 86 -0.12265 6.22128 -------------------------------------------------------------------------- Total number of points: 85 Total number of gradient calculations: 91 Total number of Hessian calculations: 86 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518477 -0.666580 0.363901 2 1 0 -3.440888 -1.262293 0.350715 3 1 0 -1.590403 -1.256608 0.378601 4 6 0 -2.519756 0.659478 0.362471 5 1 0 -3.443315 1.253380 0.348005 6 1 0 -1.592809 1.251320 0.375868 7 6 0 1.738134 -0.722410 0.170503 8 1 0 2.509665 -1.180084 0.816187 9 6 0 1.735369 0.727185 0.171601 10 1 0 2.503480 1.186813 0.819968 11 6 0 0.902100 1.504346 -0.524461 12 1 0 0.121999 1.105950 -1.186660 13 1 0 0.952616 2.599779 -0.475021 14 6 0 0.905913 -1.501685 -0.524447 15 1 0 0.960694 -2.596991 -0.476772 16 1 0 0.122440 -1.105251 -1.183841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098131 0.000000 3 H 1.099850 1.850704 0.000000 4 C 1.326059 2.131156 2.129634 0.000000 5 H 2.131156 2.515676 3.119978 1.098130 0.000000 6 H 2.129634 3.119980 2.507930 1.099857 1.850717 7 C 4.261368 5.210204 3.377549 4.480636 5.548214 8 H 5.074491 5.969297 4.124063 5.374470 6.448172 9 C 4.480487 5.548310 3.878021 4.259942 5.208337 10 H 5.372440 6.446227 4.788005 5.071518 5.965866 11 C 4.147584 5.223196 3.827657 3.634494 4.439236 12 H 3.538109 4.546016 3.311200 3.094837 3.884379 13 H 4.839563 5.907649 4.697588 4.064914 4.670586 14 C 3.634970 4.440484 2.665924 4.146379 5.221814 15 H 4.066675 4.673337 3.006058 4.839674 5.907699 16 H 3.092309 3.882889 2.323352 3.533631 4.541399 6 7 8 9 10 6 H 0.000000 7 C 3.877237 0.000000 8 H 4.789144 1.105274 0.000000 9 C 3.375383 1.449598 2.157012 0.000000 10 H 4.120798 2.157010 2.366908 1.105275 0.000000 11 C 2.664430 2.477977 3.404080 1.335222 2.114884 12 H 2.324477 2.792255 3.865009 2.142731 3.115212 13 H 3.003589 3.474288 4.287071 2.130124 2.465491 14 C 3.825338 1.335221 2.114886 2.477971 3.404070 15 H 4.696473 2.130125 2.465498 3.474284 4.287061 16 H 3.305782 2.142729 3.115214 2.792237 3.864992 11 12 13 14 15 11 C 0.000000 12 H 1.098082 0.000000 13 H 1.097711 1.851453 0.000000 14 C 3.006033 2.802286 4.102027 0.000000 15 H 4.102032 3.862527 5.196776 1.097711 0.000000 16 H 2.802258 2.211203 3.862495 1.098085 1.851460 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): 4.3705378 1.6653132 1.2856204 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32931 -1.21618 -1.12677 -0.88981 -0.80282 Alpha occ. eigenvalues -- -0.70169 -0.62129 -0.58097 -0.55054 -0.52242 Alpha occ. eigenvalues -- -0.51504 -0.45105 -0.44230 -0.43830 -0.43119 Alpha occ. eigenvalues -- -0.38600 -0.34451 Alpha virt. eigenvalues -- 0.01560 0.05443 0.08367 0.14378 0.14425 Alpha virt. eigenvalues -- 0.14965 0.15630 0.16360 0.16818 0.18603 Alpha virt. eigenvalues -- 0.18782 0.18914 0.20633 0.20696 0.20963 Alpha virt. eigenvalues -- 0.21471 0.21866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221399 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892188 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887025 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221401 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892187 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887016 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.135341 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879871 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.135330 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.879870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211765 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885430 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.887000 0.000000 0.000000 0.000000 14 C 0.000000 4.211759 0.000000 0.000000 15 H 0.000000 0.000000 0.886999 0.000000 16 H 0.000000 0.000000 0.000000 0.885419 Mulliken charges: 1 1 C -0.221399 2 H 0.107812 3 H 0.112975 4 C -0.221401 5 H 0.107813 6 H 0.112984 7 C -0.135341 8 H 0.120129 9 C -0.135330 10 H 0.120130 11 C -0.211765 12 H 0.114570 13 H 0.113000 14 C -0.211759 15 H 0.113001 16 H 0.114581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000612 4 C -0.000604 7 C -0.015212 9 C -0.015200 11 C 0.015806 14 C 0.015823 APT charges: 1 1 C -0.221399 2 H 0.107812 3 H 0.112975 4 C -0.221401 5 H 0.107813 6 H 0.112984 7 C -0.135341 8 H 0.120129 9 C -0.135330 10 H 0.120130 11 C -0.211765 12 H 0.114570 13 H 0.113000 14 C -0.211759 15 H 0.113001 16 H 0.114581 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000612 4 C -0.000604 7 C -0.015212 9 C -0.015200 11 C 0.015806 14 C 0.015823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0250 Y= 0.0000 Z= -0.0269 Tot= 0.0367 N-N= 1.297922685230D+02 E-N=-2.155986227746D+02 KE=-2.113622896116D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.630 -0.030 56.850 14.165 0.000 19.343 This type of calculation cannot be archived. DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 6 minutes 9.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 12:56:24 2015.