Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(i i)\DA IRC AM1.chk Default route: MaxDisk=10GB -------------------------------------------------- # irc=(maxpoints=50,calcall) am1 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=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; ---------- DA IRC AM1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45609 0.69101 0.25238 C 0.38309 1.41426 -0.51248 C 0.38433 -1.41419 -0.51217 C -1.45585 -0.69192 0.2518 H -1.30073 1.24053 1.19212 H -2.00121 1.24124 -0.529 H -1.30059 -1.24225 1.19107 H -2.00041 -1.24165 -0.53033 C 1.25481 0.69925 0.28655 H 1.8426 1.22357 1.05702 C 1.25533 -0.69824 0.28681 H 1.84337 -1.22183 1.05759 H 0.27325 -2.49816 -0.37003 H 0.27125 2.49821 -0.3708 H 0.08883 1.04687 -1.50754 H 0.08996 -1.0475 -1.50744 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 = 50 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 -1.456090 0.691007 0.252382 2 6 0 0.383094 1.414255 -0.512480 3 6 0 0.384331 -1.414187 -0.512168 4 6 0 -1.455852 -0.691920 0.251796 5 1 0 -1.300733 1.240525 1.192118 6 1 0 -2.001213 1.241239 -0.529004 7 1 0 -1.300589 -1.242252 1.191065 8 1 0 -2.000406 -1.241649 -0.530330 9 6 0 1.254805 0.699250 0.286550 10 1 0 1.842603 1.223570 1.057023 11 6 0 1.255326 -0.698241 0.286810 12 1 0 1.843370 -1.221832 1.057594 13 1 0 0.273246 -2.498162 -0.370030 14 1 0 0.271246 2.498211 -0.370800 15 1 0 0.088832 1.046872 -1.507535 16 1 0 0.089963 -1.047499 -1.507444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119127 0.000000 3 C 2.898884 2.828442 0.000000 4 C 1.382927 2.898588 2.119336 0.000000 5 H 1.099641 2.402313 3.576524 2.154672 0.000000 6 H 1.100217 2.390633 3.569649 2.155034 1.858207 7 H 2.154715 3.576854 2.401982 1.099635 2.482777 8 H 2.155012 3.568644 2.391039 1.100210 3.101219 9 C 2.711123 1.381869 2.421217 3.047002 2.764743 10 H 3.436924 2.151713 3.398041 3.898371 3.146283 11 C 3.046797 2.421217 1.381874 2.711411 3.333442 12 H 3.897917 3.398013 2.151731 3.437293 3.995833 13 H 3.680869 3.916550 1.098883 2.576617 4.346895 14 H 2.576438 1.098883 3.916584 3.680683 2.548648 15 H 2.368698 1.100770 2.671121 2.916280 3.042453 16 H 2.917134 2.671350 1.100767 2.368735 3.802200 6 7 8 9 10 6 H 0.000000 7 H 3.101167 0.000000 8 H 2.482888 1.858210 0.000000 9 C 3.400078 3.334309 3.876955 0.000000 10 H 4.158211 3.997237 4.833809 1.101838 0.000000 11 C 3.877136 2.765199 3.400412 1.397491 2.152087 12 H 4.833718 3.146857 4.158907 2.152086 2.445402 13 H 4.379675 2.547800 2.602694 3.408519 4.283766 14 H 2.601745 4.347545 4.378631 2.153081 2.476399 15 H 2.315942 3.801713 3.249180 2.167735 3.111895 16 H 3.250951 3.041959 2.315618 2.761594 3.847856 11 12 13 14 15 11 C 0.000000 12 H 1.101840 0.000000 13 H 2.153053 2.476372 0.000000 14 H 3.408544 4.283760 4.996373 0.000000 15 H 2.761485 3.847767 3.727626 1.852519 0.000000 16 H 2.167810 3.111952 1.852492 3.727852 2.094371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3764279 3.8583960 2.4542165 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2000610208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.111654660649 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.78D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.57D-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=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36476 -1.17079 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169119 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212167 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892008 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895367 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891992 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895385 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878533 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 0.897617 0.000000 0.000000 0.000000 14 H 0.000000 0.897608 0.000000 0.000000 15 H 0.000000 0.000000 0.890082 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken charges: 1 1 C -0.212111 2 C -0.169119 3 C -0.169150 4 C -0.212167 5 H 0.107992 6 H 0.104633 7 H 0.108008 8 H 0.104615 9 C -0.165131 10 H 0.121460 11 C -0.165121 12 H 0.121467 13 H 0.102383 14 H 0.102392 15 H 0.109918 16 H 0.109929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000515 2 C 0.043191 3 C 0.043162 4 C 0.000456 9 C -0.043670 11 C -0.043654 APT charges: 1 1 C -0.212111 2 C -0.169119 3 C -0.169150 4 C -0.212167 5 H 0.107992 6 H 0.104633 7 H 0.108008 8 H 0.104615 9 C -0.165131 10 H 0.121460 11 C -0.165121 12 H 0.121467 13 H 0.102383 14 H 0.102392 15 H 0.109918 16 H 0.109929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000515 2 C 0.043191 3 C 0.043162 4 C 0.000456 9 C -0.043670 11 C -0.043654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0000 Z= -0.1266 Tot= 0.5606 N-N= 1.422000610208D+02 E-N=-2.403678318182D+02 KE=-2.140087094766D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.349 -0.001 63.269 7.300 0.004 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000350 -0.000003807 -0.000001721 2 6 -0.000004030 -0.000008059 -0.000002419 3 6 -0.000001141 0.000006488 0.000008815 4 6 0.000012446 0.000000543 0.000003189 5 1 0.000000635 0.000003874 -0.000003292 6 1 -0.000001412 -0.000002156 -0.000002226 7 1 -0.000002820 -0.000000072 0.000001468 8 1 -0.000000913 -0.000000941 -0.000001208 9 6 0.000001404 -0.000017036 0.000011095 10 1 0.000002395 0.000000313 -0.000000377 11 6 -0.000012620 0.000014349 -0.000012579 12 1 0.000002709 -0.000000661 -0.000004688 13 1 -0.000001680 -0.000000193 0.000003613 14 1 0.000001096 -0.000000788 0.000004860 15 1 -0.000000352 0.000008399 -0.000004827 16 1 0.000004632 -0.000000253 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017036 RMS 0.000005726 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 -1.467247 0.697896 0.242358 2 6 0 0.340105 1.409631 -0.512025 3 6 0 0.341341 -1.409599 -0.511722 4 6 0 -1.467007 -0.698822 0.241780 5 1 0 -1.338930 1.237310 1.192805 6 1 0 -2.039069 1.237890 -0.528030 7 1 0 -1.338820 -1.239060 1.191769 8 1 0 -2.038235 -1.238345 -0.529366 9 6 0 1.229977 0.694289 0.284874 10 1 0 1.822207 1.226238 1.046506 11 6 0 1.230494 -0.693303 0.285131 12 1 0 1.822983 -1.224523 1.047074 13 1 0 0.242690 -2.495442 -0.371224 14 1 0 0.240698 2.495466 -0.371995 15 1 0 0.076363 1.051009 -1.519777 16 1 0 0.077505 -1.051653 -1.519686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.083791 0.000000 3 C 2.877701 2.819230 0.000000 4 C 1.396718 2.877403 2.084009 0.000000 5 H 1.100356 2.399020 3.568592 2.160893 0.000000 6 H 1.100941 2.385418 3.560311 2.161183 1.857813 7 H 2.160943 3.568931 2.398731 1.100350 2.476370 8 H 2.161159 3.559295 2.385796 1.100932 3.095765 9 C 2.697562 1.392348 2.418798 3.035843 2.778218 10 H 3.427290 2.158536 3.401275 3.895173 3.164540 11 C 3.035634 2.418798 1.392353 2.697855 3.339622 12 H 3.894725 3.401248 2.158555 3.427667 4.009931 13 H 3.673931 3.908825 1.099330 2.554737 4.345243 14 H 2.554558 1.099330 3.908860 3.673752 2.554756 15 H 2.369081 1.101696 2.672261 2.923522 3.065268 16 H 2.924377 2.672501 1.101692 2.369128 3.821419 6 7 8 9 10 6 H 0.000000 7 H 3.095697 0.000000 8 H 2.476235 1.857818 0.000000 9 C 3.412180 3.340512 3.883203 0.000000 10 H 4.169982 4.011345 4.843609 1.101721 0.000000 11 C 3.883398 2.778708 3.412487 1.387592 2.148128 12 H 4.843539 3.165146 4.170655 2.148126 2.450761 13 H 4.378216 2.553942 2.609199 3.402879 4.284359 14 H 2.608291 4.345908 4.377173 2.157403 2.474724 15 H 2.343831 3.820948 3.270104 2.171368 3.108776 16 H 3.271892 3.064814 2.343489 2.762778 3.849431 11 12 13 14 15 11 C 0.000000 12 H 1.101724 0.000000 13 H 2.157374 2.474699 0.000000 14 H 3.402904 4.284355 4.990908 0.000000 15 H 2.762668 3.849344 3.731508 1.852260 0.000000 16 H 2.171443 3.108832 1.852235 3.731740 2.102663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3905245 3.8935235 2.4705918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3002063647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.050391 -0.000023 -0.007376 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) = 0.110497421853 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=6.54D-07 Max=6.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.04D-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 0.012846364 0.006963337 -0.005237666 2 6 -0.014328259 -0.003662477 0.003125277 3 6 -0.014326165 0.003650868 0.003128590 4 6 0.012862067 -0.006957505 -0.005226228 5 1 -0.000870438 -0.000380438 0.000119029 6 1 -0.000736923 -0.000394739 0.000526768 7 1 -0.000876502 0.000384784 0.000124585 8 1 -0.000735091 0.000389735 0.000526708 9 6 0.001717760 -0.004146326 0.002170701 10 1 0.000468956 0.000172598 -0.000552416 11 6 0.001700410 0.004145341 0.002145506 12 1 0.000469864 -0.000172882 -0.000556976 13 1 -0.000207214 0.000194234 0.000148511 14 1 -0.000203880 -0.000195281 0.000149728 15 1 0.001106600 0.000441506 -0.000298684 16 1 0.001112451 -0.000432754 -0.000293433 ------------------------------------------------------------------- Cartesian Forces: Max 0.014328259 RMS 0.004556605 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 = 0.000011077 at pt 45 Maximum DWI gradient std dev = 0.023851389 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 -1.452233 0.705535 0.236194 2 6 0 0.323580 1.405438 -0.508033 3 6 0 0.324810 -1.405417 -0.507733 4 6 0 -1.451975 -0.706456 0.235635 5 1 0 -1.350719 1.233447 1.196852 6 1 0 -2.050924 1.233831 -0.522537 7 1 0 -1.350672 -1.235148 1.195884 8 1 0 -2.050049 -1.234345 -0.523853 9 6 0 1.231882 0.689477 0.287313 10 1 0 1.829270 1.229048 1.039121 11 6 0 1.232389 -0.688489 0.287552 12 1 0 1.830073 -1.227345 1.039642 13 1 0 0.240046 -2.493216 -0.369169 14 1 0 0.238094 2.493239 -0.369910 15 1 0 0.090844 1.056001 -1.527200 16 1 0 0.092026 -1.056556 -1.527081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.048719 0.000000 3 C 2.857871 2.810855 0.000000 4 C 1.411991 2.857575 2.048928 0.000000 5 H 1.100846 2.395724 3.560423 2.167352 0.000000 6 H 1.101453 2.380741 3.551050 2.167551 1.856499 7 H 2.167389 3.560779 2.395525 1.100843 2.468596 8 H 2.167532 3.550046 2.381067 1.101446 3.088672 9 C 2.684650 1.403634 2.417325 3.025622 2.791593 10 H 3.418628 2.166080 3.405373 3.893371 3.183901 11 C 3.025416 2.417317 1.403626 2.684927 3.345611 12 H 3.892953 3.405343 2.166078 3.419004 4.024630 13 H 3.669099 3.902020 1.099860 2.534016 4.344074 14 H 2.533861 1.099863 3.902055 3.668933 2.562449 15 H 2.369276 1.102258 2.674440 2.931575 3.087078 16 H 2.932378 2.674600 1.102253 2.369320 3.839979 6 7 8 9 10 6 H 0.000000 7 H 3.088556 0.000000 8 H 2.468177 1.856508 0.000000 9 C 3.424761 3.346530 3.889750 0.000000 10 H 4.182667 4.026024 4.853897 1.101465 0.000000 11 C 3.889949 2.792151 3.425017 1.377966 2.144312 12 H 4.853856 3.184589 4.183289 2.144303 2.456394 13 H 4.377550 2.561739 2.617865 3.397682 4.285343 14 H 2.617061 4.344739 4.376549 2.161739 2.472931 15 H 2.372370 3.839598 3.291779 2.174572 3.104525 16 H 3.293511 3.086715 2.372037 2.764041 3.850635 11 12 13 14 15 11 C 0.000000 12 H 1.101467 0.000000 13 H 2.161728 2.472926 0.000000 14 H 3.397687 4.285322 4.986456 0.000000 15 H 2.764000 3.850618 3.736340 1.851123 0.000000 16 H 2.174579 3.104519 1.851124 3.736499 2.112557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023393 3.9269098 2.4854019 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3866514388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000191 0.000001 -0.000135 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106938053351 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=3.72D-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=9.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.46D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-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=6.93D-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 0.025957013 0.012833283 -0.010743822 2 6 -0.028400770 -0.007541534 0.007063378 3 6 -0.028408798 0.007524776 0.007049277 4 6 0.025970416 -0.012818581 -0.010720113 5 1 -0.001625044 -0.000685778 0.000357290 6 1 -0.001512087 -0.000712587 0.000926528 7 1 -0.001630484 0.000688789 0.000360246 8 1 -0.001508596 0.000707355 0.000926200 9 6 0.002904561 -0.007072842 0.003974193 10 1 0.001023465 0.000400437 -0.001147328 11 6 0.002899031 0.007074323 0.003965230 12 1 0.001025476 -0.000400723 -0.001149598 13 1 -0.000419715 0.000379586 0.000312969 14 1 -0.000417672 -0.000379830 0.000314416 15 1 0.002070633 0.000783491 -0.000744801 16 1 0.002072571 -0.000780165 -0.000744065 ------------------------------------------------------------------- Cartesian Forces: Max 0.028408798 RMS 0.009029302 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 = 0.000011174 at pt 13 Maximum DWI gradient std dev = 0.012713322 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 -1.436955 0.712861 0.229835 2 6 0 0.306966 1.401048 -0.503714 3 6 0 0.308191 -1.401037 -0.503422 4 6 0 -1.436690 -0.713773 0.229289 5 1 0 -1.361539 1.229062 1.200068 6 1 0 -2.061813 1.229309 -0.516926 7 1 0 -1.361528 -1.230749 1.199123 8 1 0 -2.060913 -1.229855 -0.518245 9 6 0 1.233507 0.685430 0.289611 10 1 0 1.836775 1.232081 1.031074 11 6 0 1.234012 -0.684442 0.289845 12 1 0 1.837591 -1.230380 1.031582 13 1 0 0.237013 -2.490750 -0.366895 14 1 0 0.235072 2.490772 -0.367628 15 1 0 0.104631 1.060975 -1.533337 16 1 0 0.105825 -1.061512 -1.533215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.013195 0.000000 3 C 2.837564 2.802086 0.000000 4 C 1.426634 2.837270 2.013407 0.000000 5 H 1.101591 2.390891 3.550676 2.173170 0.000000 6 H 1.102188 2.375033 3.540596 2.173288 1.854307 7 H 2.173207 3.551040 2.390736 1.101586 2.459811 8 H 2.173268 3.539593 2.375327 1.102181 3.080260 9 C 2.671272 1.414197 2.416290 3.015188 2.803343 10 H 3.410114 2.173577 3.409481 3.891629 3.202776 11 C 3.014982 2.416282 1.414188 2.671549 3.350654 12 H 3.891225 3.409452 2.173575 3.410495 4.038771 13 H 3.663520 3.894831 1.100536 2.512840 4.341399 14 H 2.512689 1.100539 3.894864 3.663361 2.568804 15 H 2.367794 1.103047 2.676502 2.938069 3.106350 16 H 2.938863 2.676664 1.103042 2.367846 3.856258 6 7 8 9 10 6 H 0.000000 7 H 3.080115 0.000000 8 H 2.459165 1.854318 0.000000 9 C 3.435905 3.351591 3.895402 0.000000 10 H 4.194675 4.040163 4.863485 1.101148 0.000000 11 C 3.895611 2.803937 3.436134 1.369872 2.141449 12 H 4.863466 3.203503 4.195271 2.141440 2.462461 13 H 4.375608 2.568141 2.625495 3.392952 4.286377 14 H 2.624741 4.342069 4.374621 2.165201 2.471057 15 H 2.398939 3.855900 3.311782 2.176818 3.099323 16 H 3.313512 3.106033 2.398595 2.765170 3.851276 11 12 13 14 15 11 C 0.000000 12 H 1.101149 0.000000 13 H 2.165194 2.471057 0.000000 14 H 3.392954 4.286354 4.981523 0.000000 15 H 2.765136 3.851268 3.740703 1.849382 0.000000 16 H 2.176817 3.099308 1.849387 3.740858 2.122487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153458 3.9622278 2.5005676 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4906626735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000139 0.000000 -0.000132 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) = 0.101285593340 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.93D-05 Max=6.90D-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=9.41D-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 0.036691423 0.016820047 -0.015412060 2 6 -0.039563322 -0.010937405 0.010762293 3 6 -0.039573369 0.010914130 0.010741210 4 6 0.036706094 -0.016797951 -0.015382943 5 1 -0.002023388 -0.000985008 0.000409847 6 1 -0.001941640 -0.001019388 0.001214296 7 1 -0.002030274 0.000987879 0.000413971 8 1 -0.001937308 0.001013178 0.001213435 9 6 0.003320784 -0.008223581 0.005152044 10 1 0.001514613 0.000612925 -0.001706163 11 6 0.003315007 0.008225547 0.005143481 12 1 0.001517086 -0.000613151 -0.001708192 13 1 -0.000666329 0.000549496 0.000485974 14 1 -0.000664215 -0.000549626 0.000487287 15 1 0.002666322 0.001038267 -0.000907478 16 1 0.002668515 -0.001035359 -0.000907003 ------------------------------------------------------------------- Cartesian Forces: Max 0.039573369 RMS 0.012581905 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 = 0.000013820 at pt 28 Maximum DWI gradient std dev = 0.007641902 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 = 0.74833 # 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 -1.421362 0.719700 0.223245 2 6 0 0.290292 1.396378 -0.498959 3 6 0 0.291513 -1.396377 -0.498676 4 6 0 -1.421091 -0.720602 0.222711 5 1 0 -1.370984 1.224258 1.202294 6 1 0 -2.071341 1.224372 -0.511433 7 1 0 -1.371007 -1.225932 1.201370 8 1 0 -2.070419 -1.224948 -0.512756 9 6 0 1.234765 0.682181 0.291709 10 1 0 1.844622 1.235344 1.022347 11 6 0 1.235267 -0.681192 0.291940 12 1 0 1.845450 -1.233643 1.022846 13 1 0 0.233370 -2.487983 -0.364285 14 1 0 0.231439 2.488005 -0.365012 15 1 0 0.117279 1.065829 -1.538077 16 1 0 0.118485 -1.066353 -1.537952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.977177 0.000000 3 C 2.816539 2.792756 0.000000 4 C 1.440303 2.816247 1.977393 0.000000 5 H 1.102566 2.384056 3.539056 2.178204 0.000000 6 H 1.103141 2.367922 3.528678 2.178237 1.851313 7 H 2.178244 3.539427 2.383942 1.102560 2.450189 8 H 2.178217 3.527676 2.368187 1.103133 3.070702 9 C 2.657274 1.423819 2.415540 3.004352 2.812995 10 H 3.401632 2.180881 3.413446 3.889733 3.220656 11 C 3.004146 2.415532 1.423810 2.657553 3.354404 12 H 3.889341 3.413417 2.180879 3.402017 4.052028 13 H 3.656851 3.887112 1.101383 2.491072 4.336917 14 H 2.490923 1.101387 3.887145 3.656697 2.573182 15 H 2.364207 1.104066 2.678277 2.942498 3.122444 16 H 2.943285 2.678446 1.104061 2.364270 3.869672 6 7 8 9 10 6 H 0.000000 7 H 3.070529 0.000000 8 H 2.449320 1.851325 0.000000 9 C 3.445192 3.355358 3.899814 0.000000 10 H 4.205636 4.053418 4.872076 1.100794 0.000000 11 C 3.900031 2.813623 3.445399 1.363372 2.139606 12 H 4.872075 3.221418 4.206208 2.139598 2.468987 13 H 4.372062 2.572562 2.631492 3.388666 4.287428 14 H 2.630780 4.337593 4.371087 2.167705 2.469065 15 H 2.422642 3.869332 3.329409 2.178090 3.093253 16 H 3.331141 3.122169 2.422288 2.766064 3.851297 11 12 13 14 15 11 C 0.000000 12 H 1.100795 0.000000 13 H 2.167700 2.469070 0.000000 14 H 3.388667 4.287405 4.975988 0.000000 15 H 2.766033 3.851295 3.744441 1.847079 0.000000 16 H 2.178086 3.093232 1.847086 3.744597 2.132182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4302117 4.0001979 2.5164282 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6183129653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.940803944847E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-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 0.044794826 0.018739638 -0.019098617 2 6 -0.047502651 -0.013811349 0.014144175 3 6 -0.047514317 0.013783660 0.014118363 4 6 0.044810446 -0.018712406 -0.019064464 5 1 -0.002063941 -0.001243395 0.000298101 6 1 -0.002001713 -0.001282049 0.001368367 7 1 -0.002071759 0.001246799 0.000302590 8 1 -0.001997172 0.001275152 0.001367223 9 6 0.002968249 -0.007908033 0.005627315 10 1 0.001882977 0.000789000 -0.002191890 11 6 0.002962813 0.007909698 0.005618729 12 1 0.001885659 -0.000789141 -0.002193876 13 1 -0.000953803 0.000717221 0.000665731 14 1 -0.000951590 -0.000717473 0.000667016 15 1 0.002874777 0.001177527 -0.000814555 16 1 0.002877200 -0.001174850 -0.000814207 ------------------------------------------------------------------- Cartesian Forces: Max 0.047514317 RMS 0.015147490 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 = 0.000011769 at pt 45 Maximum DWI gradient std dev = 0.005162058 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99774 # 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 -1.405483 0.726005 0.216434 2 6 0 0.273610 1.391431 -0.493754 3 6 0 0.274826 -1.391440 -0.493481 4 6 0 -1.405208 -0.726897 0.215912 5 1 0 -1.378809 1.219124 1.203497 6 1 0 -2.079245 1.219115 -0.506241 7 1 0 -1.378864 -1.220785 1.202592 8 1 0 -2.078304 -1.219718 -0.507568 9 6 0 1.235638 0.679642 0.293591 10 1 0 1.852655 1.238800 1.012989 11 6 0 1.236139 -0.678652 0.293819 12 1 0 1.853495 -1.237100 1.013481 13 1 0 0.229016 -2.484909 -0.361302 14 1 0 0.227094 2.484930 -0.362024 15 1 0 0.128504 1.070434 -1.541381 16 1 0 0.129719 -1.070949 -1.541256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.940751 0.000000 3 C 2.794815 2.782871 0.000000 4 C 1.452902 2.794525 1.940971 0.000000 5 H 1.103708 2.375045 3.525519 2.182435 0.000000 6 H 1.104251 2.359189 3.515225 2.182383 1.847650 7 H 2.182477 3.525894 2.374969 1.103701 2.439910 8 H 2.182362 3.514227 2.359430 1.104244 3.060227 9 C 2.642655 1.432500 2.414957 2.993067 2.820338 10 H 3.393071 2.187912 3.417186 3.887540 3.237135 11 C 2.992861 2.414949 1.432490 2.642936 3.356638 12 H 3.887159 3.417158 2.187910 3.393459 4.064103 13 H 3.649018 3.878859 1.102382 2.468698 4.330538 14 H 2.468550 1.102386 3.878891 3.648870 2.575275 15 H 2.358317 1.105267 2.679613 2.944614 3.135037 16 H 2.945396 2.679791 1.105262 2.358391 3.879917 6 7 8 9 10 6 H 0.000000 7 H 3.060025 0.000000 8 H 2.438834 1.847664 0.000000 9 C 3.452421 3.357607 3.902773 0.000000 10 H 4.215244 4.065492 4.879431 1.100410 0.000000 11 C 3.902997 2.820995 3.452608 1.358294 2.138673 12 H 4.879445 3.237927 4.215796 2.138665 2.475901 13 H 4.366792 2.574695 2.635494 3.384753 4.288461 14 H 2.634821 4.331217 4.365829 2.169345 2.466972 15 H 2.442903 3.879591 3.344184 2.178437 3.086398 16 H 3.345918 3.134800 2.442541 2.766638 3.850665 11 12 13 14 15 11 C 0.000000 12 H 1.100412 0.000000 13 H 2.169342 2.466980 0.000000 14 H 3.384753 4.288438 4.969839 0.000000 15 H 2.766608 3.850666 3.747420 1.844289 0.000000 16 H 2.178431 3.086372 1.844298 3.747578 2.141384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471665 4.0410482 2.5331011 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7718510590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000032 0.000000 -0.000144 Rot= 1.000000 0.000000 -0.000106 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857875076020E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-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=3.23D-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 0.050801434 0.019207142 -0.021968075 2 6 -0.052950409 -0.016203340 0.017185390 3 6 -0.052963771 0.016172900 0.017156365 4 6 0.050817752 -0.019176374 -0.021929913 5 1 -0.001850864 -0.001446212 0.000094661 6 1 -0.001799931 -0.001484547 0.001401714 7 1 -0.001859014 0.001450240 0.000099330 8 1 -0.001795569 0.001477313 0.001400571 9 6 0.002131533 -0.006873798 0.005613808 10 1 0.002132577 0.000927719 -0.002600905 11 6 0.002126905 0.006874739 0.005605217 12 1 0.002135348 -0.000927821 -0.002602861 13 1 -0.001259495 0.000872826 0.000843874 14 1 -0.001257205 -0.000873235 0.000845193 15 1 0.002794122 0.001220439 -0.000572308 16 1 0.002796586 -0.001217990 -0.000572061 ------------------------------------------------------------------- Cartesian Forces: Max 0.052963771 RMS 0.016973151 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 = 0.000008685 at pt 45 Maximum DWI gradient std dev = 0.003851036 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24715 # 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 -1.389371 0.731775 0.209427 2 6 0 0.256967 1.386236 -0.488121 3 6 0 0.258179 -1.386254 -0.487856 4 6 0 -1.389090 -0.732658 0.208917 5 1 0 -1.384908 1.213759 1.203727 6 1 0 -2.085405 1.213646 -0.501494 7 1 0 -1.384993 -1.215404 1.202839 8 1 0 -2.084449 -1.214274 -0.502825 9 6 0 1.236138 0.677691 0.295258 10 1 0 1.860729 1.242406 1.003068 11 6 0 1.236637 -0.676701 0.295484 12 1 0 1.861579 -1.240706 1.003553 13 1 0 0.223930 -2.481552 -0.357943 14 1 0 0.222017 2.481571 -0.358660 15 1 0 0.138144 1.074705 -1.543309 16 1 0 0.139368 -1.075212 -1.543183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.904027 0.000000 3 C 2.772485 2.772490 0.000000 4 C 1.464434 2.772197 1.904252 0.000000 5 H 1.104970 2.363863 3.510164 2.185910 0.000000 6 H 1.105474 2.348760 3.500293 2.185781 1.843495 7 H 2.185954 3.510542 2.363822 1.104962 2.429163 8 H 2.185760 3.499299 2.348980 1.105466 3.049101 9 C 2.627468 1.440310 2.414444 2.981336 2.825344 10 H 3.384340 2.194626 3.420654 3.884955 3.251961 11 C 2.981129 2.414436 1.440301 2.627750 3.357267 12 H 3.884584 3.420627 2.194624 3.384731 4.074818 13 H 3.640072 3.870119 1.103507 2.445771 4.322325 14 H 2.445624 1.103513 3.870151 3.639929 2.574997 15 H 2.350104 1.106613 2.680431 2.944369 3.144079 16 H 2.945147 2.680618 1.106607 2.350188 3.886942 6 7 8 9 10 6 H 0.000000 7 H 3.048871 0.000000 8 H 2.427920 1.843510 0.000000 9 C 3.457558 3.358249 3.904198 0.000000 10 H 4.223329 4.076205 4.885429 1.100005 0.000000 11 C 3.904427 2.826029 3.457729 1.354392 2.138489 12 H 4.885457 3.252781 4.223861 2.138482 2.483112 13 H 4.359831 2.574453 2.637347 3.381132 4.289443 14 H 2.636709 4.323007 4.358881 2.170261 2.464794 15 H 2.459442 3.886628 3.355884 2.177967 3.078873 16 H 3.357618 3.143878 2.459074 2.766846 3.849393 11 12 13 14 15 11 C 0.000000 12 H 1.100007 0.000000 13 H 2.170260 2.464805 0.000000 14 H 3.381130 4.289421 4.963123 0.000000 15 H 2.766816 3.849397 3.749589 1.841113 0.000000 16 H 2.177959 3.078841 1.841124 3.749751 2.149918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662503 4.0847875 2.5506089 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9514443442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000017 0.000000 -0.000155 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) = 0.767303657884E-01 A.U. after 11 cycles NFock= 10 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=1.53D-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=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-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 0.055236940 0.018843305 -0.024194397 2 6 -0.056634062 -0.018144179 0.019857464 3 6 -0.056649549 0.018112327 0.019826547 4 6 0.055254223 -0.018810321 -0.024153410 5 1 -0.001492351 -0.001595908 -0.000141699 6 1 -0.001446205 -0.001628150 0.001343628 7 1 -0.001500356 0.001600515 -0.000136974 8 1 -0.001442237 0.001620843 0.001342691 9 6 0.001076471 -0.005665109 0.005328281 10 1 0.002284671 0.001033277 -0.002942093 11 6 0.001072691 0.005665125 0.005319661 12 1 0.002287455 -0.001033376 -0.002944020 13 1 -0.001558373 0.001007720 0.001012342 14 1 -0.001556034 -0.001008283 0.001013727 15 1 0.002532185 0.001197504 -0.000265960 16 1 0.002534530 -0.001195287 -0.000265790 ------------------------------------------------------------------- Cartesian Forces: Max 0.056649549 RMS 0.018282291 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 = 0.000006262 at pt 45 Maximum DWI gradient std dev = 0.002895551 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 = 1.49657 # 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 -1.373082 0.737047 0.202257 2 6 0 0.240403 1.380835 -0.482097 3 6 0 0.241611 -1.380862 -0.481841 4 6 0 -1.372796 -0.737920 0.201759 5 1 0 -1.389312 1.208241 1.203086 6 1 0 -2.089838 1.208059 -0.497290 7 1 0 -1.389423 -1.209870 1.202216 8 1 0 -2.088868 -1.208712 -0.498623 9 6 0 1.236293 0.676201 0.296725 10 1 0 1.868731 1.246119 0.992645 11 6 0 1.236791 -0.675211 0.296948 12 1 0 1.869590 -1.244419 0.993123 13 1 0 0.218154 -2.477956 -0.354226 14 1 0 0.216249 2.477973 -0.354938 15 1 0 0.146170 1.078605 -1.543988 16 1 0 0.147401 -1.079104 -1.543862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.867120 0.000000 3 C 2.749684 2.761698 0.000000 4 C 1.474968 2.749399 1.867349 0.000000 5 H 1.106321 2.350660 3.493186 2.188715 0.000000 6 H 1.106778 2.336687 3.484021 2.188527 1.839026 7 H 2.188760 3.493565 2.350651 1.106312 2.418111 8 H 2.188507 3.483035 2.336889 1.106770 3.037574 9 C 2.611793 1.447367 2.413932 2.969192 2.828137 10 H 3.375384 2.201014 3.423837 3.881934 3.265052 11 C 2.968986 2.413924 1.447357 2.612076 3.356322 12 H 3.881572 3.423812 2.201012 3.375776 4.084124 13 H 3.630145 3.860974 1.104740 2.422389 4.312449 14 H 2.422243 1.104746 3.861005 3.630006 2.572447 15 H 2.339692 1.108078 2.680717 2.941879 3.149751 16 H 2.942653 2.680913 1.108071 2.339786 3.890907 6 7 8 9 10 6 H 0.000000 7 H 3.037315 0.000000 8 H 2.416771 1.839043 0.000000 9 C 3.460705 3.357315 3.904122 0.000000 10 H 4.229849 4.085507 4.890058 1.099586 0.000000 11 C 3.904354 2.828847 3.460862 1.351412 2.138890 12 H 4.890097 3.265896 4.230363 2.138882 2.490538 13 H 4.351322 2.571936 2.637079 3.377729 4.290361 14 H 2.636472 4.313131 4.350386 2.170608 2.462547 15 H 2.472260 3.890604 3.364521 2.176815 3.070795 16 H 3.366254 3.149583 2.471887 2.766684 3.847532 11 12 13 14 15 11 C 0.000000 12 H 1.099587 0.000000 13 H 2.170608 2.462560 0.000000 14 H 3.377726 4.290339 4.955930 0.000000 15 H 2.766654 3.847539 3.750979 1.837657 0.000000 16 H 2.176806 3.070759 1.837669 3.751144 2.157709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873582 4.1312688 2.5689016 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1557024010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.671331884150E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-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 0.058414414 0.018040472 -0.025878060 2 6 -0.058997283 -0.019644727 0.022123070 3 6 -0.059015748 0.019612705 0.022091573 4 6 0.058433485 -0.018006558 -0.025835596 5 1 -0.001070683 -0.001701484 -0.000374630 6 1 -0.001021927 -0.001721205 0.001223643 7 1 -0.001078199 0.001706565 -0.000369942 8 1 -0.001018444 0.001714007 0.001223052 9 6 -0.000027138 -0.004544521 0.004911244 10 1 0.002361029 0.001110984 -0.003225271 11 6 -0.000030254 0.004543565 0.004902573 12 1 0.002363765 -0.001111112 -0.003227177 13 1 -0.001831393 0.001117120 0.001165838 14 1 -0.001829022 -0.001117808 0.001167297 15 1 0.002172644 0.001135792 0.000051132 16 1 0.002174754 -0.001133795 0.000051253 ------------------------------------------------------------------- Cartesian Forces: Max 0.059015748 RMS 0.019198720 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 = 0.002230783 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 = 1.74599 # 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 -1.356668 0.741871 0.194954 2 6 0 0.223948 1.375276 -0.475731 3 6 0 0.225150 -1.375312 -0.475484 4 6 0 -1.356376 -0.742734 0.194467 5 1 0 -1.392143 1.202621 1.201701 6 1 0 -2.092649 1.202421 -0.493673 7 1 0 -1.392278 -1.204233 1.200846 8 1 0 -2.091668 -1.203097 -0.495007 9 6 0 1.236141 0.675059 0.298013 10 1 0 1.876592 1.249913 0.981758 11 6 0 1.236638 -0.674070 0.298233 12 1 0 1.877460 -1.248214 0.982230 13 1 0 0.211754 -2.474171 -0.350170 14 1 0 0.209857 2.474186 -0.350877 15 1 0 0.152648 1.082139 -1.543577 16 1 0 0.153886 -1.082632 -1.543450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.830127 0.000000 3 C 2.726554 2.750588 0.000000 4 C 1.484605 2.726272 1.830359 0.000000 5 H 1.107741 2.335667 3.474813 2.190937 0.000000 6 H 1.108143 2.323106 3.466587 2.190722 1.834394 7 H 2.190984 3.475193 2.335685 1.107732 2.406854 8 H 2.190701 3.465611 2.323292 1.108134 3.025827 9 C 2.595716 1.453793 2.413383 2.956688 2.828931 10 H 3.366176 2.207084 3.426750 3.878473 3.276468 11 C 2.956482 2.413375 1.453783 2.595998 3.353910 12 H 3.878121 3.426726 2.207082 3.366568 4.092074 13 H 3.619397 3.851514 1.106063 2.398653 4.301115 14 H 2.398509 1.106069 3.851544 3.619262 2.567836 15 H 2.327296 1.109643 2.680512 2.937365 3.152372 16 H 2.938134 2.680718 1.109636 2.327398 3.892100 6 7 8 9 10 6 H 0.000000 7 H 3.025541 0.000000 8 H 2.405519 1.834412 0.000000 9 C 3.462039 3.354912 3.902648 0.000000 10 H 4.234858 4.093452 4.893381 1.099156 0.000000 11 C 3.902881 2.829662 3.462184 1.349129 2.139733 12 H 4.893431 3.277334 4.235356 2.139725 2.498127 13 H 4.341451 2.567356 2.634836 3.374487 4.291214 14 H 2.634256 4.301796 4.340529 2.170524 2.460237 15 H 2.481557 3.891806 3.370276 2.175114 3.062261 16 H 3.372005 3.152233 2.481180 2.766178 3.845148 11 12 13 14 15 11 C 0.000000 12 H 1.099157 0.000000 13 H 2.170525 2.460252 0.000000 14 H 3.374483 4.291193 4.948357 0.000000 15 H 2.766147 3.845156 3.751674 1.834011 0.000000 16 H 2.175103 3.062219 1.834025 3.751842 2.164772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5103125 4.1802685 2.5878895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3824666687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.571751700608E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-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 0.060431371 0.016986130 -0.027041499 2 6 -0.060210583 -0.020683716 0.023924653 3 6 -0.060233288 0.020652856 0.023893996 4 6 0.060453506 -0.016952679 -0.026999063 5 1 -0.000641314 -0.001771949 -0.000583517 6 1 -0.000581584 -0.001772676 0.001065197 7 1 -0.000648100 0.001777364 -0.000578944 8 1 -0.000578586 0.001765691 0.001065030 9 6 -0.001084118 -0.003597923 0.004439325 10 1 0.002379239 0.001165436 -0.003457546 11 6 -0.001086869 0.003596041 0.004430578 12 1 0.002381884 -0.001165621 -0.003459439 13 1 -0.002065888 0.001197683 0.001301426 14 1 -0.002063491 -0.001198440 0.001302953 15 1 0.001773012 0.001055369 0.000348368 16 1 0.001774809 -0.001053567 0.000348482 ------------------------------------------------------------------- Cartesian Forces: Max 0.060453506 RMS 0.019758871 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 = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001777276 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99543 # 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 -1.340172 0.746296 0.187543 2 6 0 0.207623 1.369603 -0.469066 3 6 0 0.208818 -1.369647 -0.468827 4 6 0 -1.339874 -0.747150 0.187068 5 1 0 -1.393573 1.196914 1.199695 6 1 0 -2.093988 1.196765 -0.490650 7 1 0 -1.393728 -1.198509 1.198855 8 1 0 -2.092998 -1.197463 -0.491984 9 6 0 1.235716 0.674175 0.299145 10 1 0 1.884292 1.253780 0.970403 11 6 0 1.236213 -0.673187 0.299363 12 1 0 1.885168 -1.252082 0.970870 13 1 0 0.204792 -2.470243 -0.345786 14 1 0 0.202902 2.470255 -0.346488 15 1 0 0.157710 1.085349 -1.542232 16 1 0 0.158952 -1.085836 -1.542105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.793130 0.000000 3 C 2.703220 2.739250 0.000000 4 C 1.493446 2.702943 1.793361 0.000000 5 H 1.109216 2.319140 3.455265 2.192643 0.000000 6 H 1.109553 2.308192 3.448168 2.192441 1.829712 7 H 2.192689 3.455645 2.319182 1.109207 2.395423 8 H 2.192419 3.447203 2.308363 1.109544 3.013970 9 C 2.579312 1.459706 2.412780 2.943873 2.827969 10 H 3.356721 2.212850 3.429426 3.874608 3.286367 11 C 2.943669 2.412772 1.459696 2.579593 3.350171 12 H 3.874265 3.429403 2.212849 3.357112 4.098791 13 H 3.607973 3.841825 1.107460 2.374652 4.288510 14 H 2.374511 1.107467 3.841854 3.607844 2.561409 15 H 2.313163 1.111295 2.679890 2.931089 3.152315 16 H 2.931853 2.680105 1.111288 2.313272 3.890855 6 7 8 9 10 6 H 0.000000 7 H 3.013657 0.000000 8 H 2.394229 1.829731 0.000000 9 C 3.461763 3.351179 3.899904 0.000000 10 H 4.238472 4.100162 4.895509 1.098718 0.000000 11 C 3.900138 2.828717 3.461898 1.347362 2.140912 12 H 4.895567 3.287250 4.238954 2.140904 2.505862 13 H 4.330396 2.560955 2.630814 3.371365 4.292018 14 H 2.630259 4.289189 4.329490 2.170126 2.457862 15 H 2.487646 3.890569 3.373416 2.172977 3.053325 16 H 3.375140 3.152201 2.487266 2.765368 3.842304 11 12 13 14 15 11 C 0.000000 12 H 1.098720 0.000000 13 H 2.170128 2.457878 0.000000 14 H 3.371361 4.291997 4.940498 0.000000 15 H 2.765337 3.842314 3.751790 1.830249 0.000000 16 H 2.172964 3.053277 1.830263 3.751962 2.171186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5349206 4.2315481 2.6074696 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6294480981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.470321662454E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=8.19D-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=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.36D-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 0.061211494 0.015729369 -0.027642889 2 6 -0.060238669 -0.021201867 0.025177696 3 6 -0.060267125 0.021173688 0.025149450 4 6 0.061238215 -0.015697976 -0.027602123 5 1 -0.000239460 -0.001813490 -0.000756529 6 1 -0.000160677 -0.001789203 0.000884600 7 1 -0.000245344 0.001819082 -0.000752150 8 1 -0.000158106 0.001782480 0.000884894 9 6 -0.002041505 -0.002828302 0.003949551 10 1 0.002352162 0.001199503 -0.003642414 11 6 -0.002044241 0.002825596 0.003940740 12 1 0.002354671 -0.001199770 -0.003644310 13 1 -0.002253405 0.001245671 0.001417614 14 1 -0.002250975 -0.001246421 0.001419187 15 1 0.001370771 0.000969925 0.000608260 16 1 0.001372197 -0.000968284 0.000608422 ------------------------------------------------------------------- Cartesian Forces: Max 0.061238215 RMS 0.019936020 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 = 0.001481668 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24487 # 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 -1.323628 0.750359 0.180043 2 6 0 0.191442 1.363859 -0.462138 3 6 0 0.192629 -1.363910 -0.461906 4 6 0 -1.323322 -0.751205 0.179578 5 1 0 -1.393781 1.191101 1.197176 6 1 0 -2.094018 1.191091 -0.488210 7 1 0 -1.393954 -1.192679 1.196350 8 1 0 -2.093019 -1.191810 -0.489542 9 6 0 1.235047 0.673482 0.300143 10 1 0 1.891856 1.257732 0.958519 11 6 0 1.235543 -0.672494 0.300359 12 1 0 1.892741 -1.256035 0.958979 13 1 0 0.197303 -2.466211 -0.341055 14 1 0 0.195422 2.466221 -0.341753 15 1 0 0.161510 1.088299 -1.540092 16 1 0 0.162757 -1.088782 -1.539965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.756194 0.000000 3 C 2.679788 2.727769 0.000000 4 C 1.501564 2.679516 1.756422 0.000000 5 H 1.110736 2.301326 3.434724 2.193861 0.000000 6 H 1.110994 2.292129 3.428917 2.193725 1.825063 7 H 2.193905 3.435105 2.301386 1.110726 2.383781 8 H 2.193702 3.427967 2.292285 1.110986 3.002036 9 C 2.562646 1.465198 2.412119 2.930789 2.825480 10 H 3.347057 2.218318 3.431907 3.870394 3.294968 11 C 2.930587 2.412111 1.465188 2.562923 3.345237 12 H 3.870062 3.431885 2.218317 3.347444 4.104441 13 H 3.595983 3.831987 1.108916 2.350448 4.274767 14 H 2.350312 1.108923 3.832016 3.595858 2.553389 15 H 2.297543 1.113020 2.678952 2.923315 3.149942 16 H 2.924073 2.679175 1.113013 2.297655 3.887495 6 7 8 9 10 6 H 0.000000 7 H 3.001698 0.000000 8 H 2.382902 1.825082 0.000000 9 C 3.460072 3.346250 3.896017 0.000000 10 H 4.240832 4.105804 4.896567 1.098273 0.000000 11 C 3.896250 2.826243 3.460197 1.345975 2.142357 12 H 4.896634 3.295864 4.241300 2.142349 2.513767 13 H 4.318294 2.552959 2.625209 3.368340 4.292802 14 H 2.624679 4.275444 4.317406 2.169508 2.455410 15 H 2.490869 3.887216 3.374234 2.170489 3.043988 16 H 3.375950 3.149851 2.490488 2.764304 3.839054 11 12 13 14 15 11 C 0.000000 12 H 1.098275 0.000000 13 H 2.169510 2.455427 0.000000 14 H 3.368336 4.292782 4.932432 0.000000 15 H 2.764272 3.839065 3.751468 1.826427 0.000000 16 H 2.170475 3.043935 1.826441 3.751643 2.177082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5610128 4.2848936 2.6275422 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8946358760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000152 0.000000 -0.000225 Rot= 1.000000 0.000000 -0.000178 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369051299371E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.23D-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 0.060549482 0.014235902 -0.027592005 2 6 -0.058904084 -0.021103174 0.025770676 3 6 -0.058939717 0.021079362 0.025746500 4 6 0.060582211 -0.014208331 -0.027554609 5 1 0.000112614 -0.001828408 -0.000885727 6 1 0.000216645 -0.001773870 0.000692078 7 1 0.000107751 0.001833999 -0.000881622 8 1 0.000218888 0.001767417 0.000692835 9 6 -0.002864866 -0.002208715 0.003456799 10 1 0.002288575 0.001213764 -0.003779438 11 6 -0.002867967 0.002205326 0.003447968 12 1 0.002290898 -0.001214141 -0.003781354 13 1 -0.002387149 0.001255889 0.001513430 14 1 -0.002384670 -0.001256544 0.001515018 15 1 0.000990190 0.000888596 0.000819588 16 1 0.000991200 -0.000887072 0.000819864 ------------------------------------------------------------------- Cartesian Forces: Max 0.060582211 RMS 0.019660391 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= -0.0004723027 Current lowest Hessian eigenvalue = 0.0020903516 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006290 at pt 19 Maximum DWI gradient std dev = 0.001315569 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 = 2.49432 # 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 -1.307066 0.754075 0.172464 2 6 0 0.175425 1.358089 -0.454971 3 6 0 0.176600 -1.358146 -0.454745 4 6 0 -1.306750 -0.754915 0.172009 5 1 0 -1.392932 1.185130 1.194230 6 1 0 -2.092884 1.185367 -0.486343 7 1 0 -1.393119 -1.186690 1.193417 8 1 0 -2.091878 -1.186107 -0.487672 9 6 0 1.234154 0.672927 0.301030 10 1 0 1.899360 1.261803 0.945964 11 6 0 1.234649 -0.671940 0.301244 12 1 0 1.900251 -1.260107 0.946418 13 1 0 0.189278 -2.462110 -0.335922 14 1 0 0.187405 2.462118 -0.336614 15 1 0 0.164209 1.091079 -1.537269 16 1 0 0.165459 -1.091557 -1.537140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.719386 0.000000 3 C 2.656338 2.716234 0.000000 4 C 1.508990 2.656074 1.719604 0.000000 5 H 1.112289 2.282438 3.413327 2.194570 0.000000 6 H 1.112452 2.275091 3.408961 2.194568 1.820510 7 H 2.194611 3.413710 2.282511 1.112278 2.371820 8 H 2.194542 3.408029 2.275231 1.112444 2.989998 9 C 2.545763 1.470337 2.411404 2.917460 2.821655 10 H 3.337252 2.223475 3.434241 3.865915 3.302529 11 C 2.917262 2.411396 1.470327 2.546035 3.339209 12 H 3.865594 3.434220 2.223475 3.337632 4.109216 13 H 3.583483 3.822079 1.110413 2.326072 4.259944 14 H 2.325944 1.110420 3.822105 3.583364 2.543943 15 H 2.280660 1.114805 2.677818 2.914283 3.145572 16 H 2.915036 2.678050 1.114798 2.280772 3.882302 6 7 8 9 10 6 H 0.000000 7 H 2.989635 0.000000 8 H 2.371475 1.820529 0.000000 9 C 3.457127 3.340223 3.891085 0.000000 10 H 4.242093 4.110568 4.896688 1.097822 0.000000 11 C 3.891318 2.822429 3.457244 1.344867 2.144030 12 H 4.896762 3.303436 4.242545 2.144022 2.521910 13 H 4.305227 2.543533 2.618184 3.365402 4.293616 14 H 2.617676 4.260616 4.304358 2.168750 2.452866 15 H 2.491547 3.882029 3.373004 2.167712 3.034195 16 H 3.374710 3.145499 2.491163 2.763039 3.835429 11 12 13 14 15 11 C 0.000000 12 H 1.097824 0.000000 13 H 2.168753 2.452883 0.000000 14 H 3.365398 4.293597 4.924229 0.000000 15 H 2.763007 3.835442 3.750869 1.822597 0.000000 16 H 2.167695 3.034135 1.822611 3.751047 2.182636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884625 4.3401365 2.6480177 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1765113825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000173 0.000000 -0.000250 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270382958460E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 0.058151524 0.012427954 -0.026765171 2 6 -0.055939788 -0.020261188 0.025569927 3 6 -0.055983425 0.020243454 0.025551406 4 6 0.058191056 -0.012406001 -0.026732726 5 1 0.000399407 -0.001814781 -0.000964160 6 1 0.000531740 -0.001725768 0.000493519 7 1 0.000395647 0.001820175 -0.000960415 8 1 0.000533777 0.001719566 0.000494713 9 6 -0.003522961 -0.001706363 0.002963720 10 1 0.002193923 0.001206024 -0.003863718 11 6 -0.003526785 0.001702470 0.002954936 12 1 0.002195994 -0.001206536 -0.003865669 13 1 -0.002459579 0.001221222 0.001587614 14 1 -0.002457035 -0.001221687 0.001589174 15 1 0.000647975 0.000817904 0.000973196 16 1 0.000648528 -0.000816446 0.000973655 ------------------------------------------------------------------- Cartesian Forces: Max 0.058191056 RMS 0.018834882 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 = 0.000007481 at pt 19 Maximum DWI gradient std dev = 0.001271908 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74377 # 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 -1.290515 0.757428 0.164807 2 6 0 0.159598 1.352346 -0.447569 3 6 0 0.160759 -1.352407 -0.447347 4 6 0 -1.290187 -0.758262 0.164361 5 1 0 -1.391160 1.178909 1.190924 6 1 0 -2.090702 1.179532 -0.485058 7 1 0 -1.391359 -1.180451 1.190124 8 1 0 -2.089689 -1.180293 -0.486382 9 6 0 1.233041 0.672475 0.301823 10 1 0 1.906939 1.266050 0.932486 11 6 0 1.233534 -0.671489 0.302034 12 1 0 1.907837 -1.264356 0.932934 13 1 0 0.180647 -2.457979 -0.330265 14 1 0 0.178783 2.457986 -0.330952 15 1 0 0.165956 1.093807 -1.533838 16 1 0 0.167207 -1.094280 -1.533708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.682783 0.000000 3 C 2.632932 2.704753 0.000000 4 C 1.515690 2.632679 1.682985 0.000000 5 H 1.113864 2.262651 3.391158 2.194689 0.000000 6 H 1.113910 2.257237 3.388394 2.194906 1.816115 7 H 2.194725 3.391543 2.262731 1.113854 2.359360 8 H 2.194878 3.387485 2.257357 1.113903 2.977773 9 C 2.528700 1.475158 2.410641 2.903891 2.816631 10 H 3.327422 2.228273 3.436481 3.861278 3.309356 11 C 2.903698 2.410633 1.475150 2.528963 3.332135 12 H 3.860969 3.436460 2.228275 3.327791 4.113331 13 H 3.570470 3.812188 1.111932 2.301531 4.244002 14 H 2.301415 1.111938 3.812213 3.570358 2.533153 15 H 2.262710 1.116631 2.676649 2.904203 3.139456 16 H 2.904949 2.676889 1.116625 2.262817 3.875502 6 7 8 9 10 6 H 0.000000 7 H 2.977387 0.000000 8 H 2.359826 1.816133 0.000000 9 C 3.453050 3.333150 3.885170 0.000000 10 H 4.242410 4.114670 4.896000 1.097363 0.000000 11 C 3.885401 2.817412 3.453157 1.343965 2.145927 12 H 4.896080 3.310269 4.242845 2.145919 2.530406 13 H 4.291209 2.532758 2.609842 3.362560 4.294533 14 H 2.609358 4.244672 4.290361 2.167928 2.450206 15 H 2.489939 3.875235 3.369960 2.164680 3.023813 16 H 3.371652 3.139397 2.489552 2.761629 3.831440 11 12 13 14 15 11 C 0.000000 12 H 1.097365 0.000000 13 H 2.167929 2.450223 0.000000 14 H 3.362557 4.294516 4.915965 0.000000 15 H 2.761597 3.831455 3.750198 1.818814 0.000000 16 H 2.164660 3.023746 1.818827 3.750379 2.188087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171944 4.3971618 2.6688139 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4741112023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.177294426653E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-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 0.053673144 0.010216353 -0.025019968 2 6 -0.051035989 -0.018529144 0.024428339 3 6 -0.051087115 0.018518930 0.024416680 4 6 0.053718938 -0.010201549 -0.024993674 5 1 0.000607275 -0.001766148 -0.000984491 6 1 0.000767326 -0.001639722 0.000292455 7 1 0.000604665 0.001771120 -0.000981184 8 1 0.000769277 0.001633737 0.000294027 9 6 -0.003976827 -0.001291206 0.002465215 10 1 0.002070739 0.001170517 -0.003884579 11 6 -0.003981733 0.001287048 0.002456610 12 1 0.002072483 -0.001171192 -0.003886578 13 1 -0.002460022 0.001132568 0.001637791 14 1 -0.002457411 -0.001132759 0.001639277 15 1 0.000357591 0.000763534 0.001059689 16 1 0.000357659 -0.000762086 0.001060389 ------------------------------------------------------------------- Cartesian Forces: Max 0.053718938 RMS 0.017348976 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 = 0.001371431 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99322 # 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 -1.274018 0.760351 0.157058 2 6 0 0.144010 1.346709 -0.439911 3 6 0 0.145154 -1.346773 -0.439692 4 6 0 -1.273674 -0.761182 0.156619 5 1 0 -1.388569 1.172293 1.187303 6 1 0 -2.087548 1.173490 -0.484410 7 1 0 -1.388775 -1.173817 1.186515 8 1 0 -2.086527 -1.174274 -0.485728 9 6 0 1.231698 0.672099 0.302533 10 1 0 1.914825 1.270564 0.917646 11 6 0 1.232190 -0.671115 0.302742 12 1 0 1.915729 -1.268873 0.918086 13 1 0 0.171251 -2.453869 -0.323857 14 1 0 0.169397 2.453875 -0.324538 15 1 0 0.166887 1.096664 -1.529840 16 1 0 0.168136 -1.097131 -1.529707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.646509 0.000000 3 C 2.609623 2.693482 0.000000 4 C 1.521534 2.609384 1.646687 0.000000 5 H 1.115447 2.242107 3.368250 2.194046 0.000000 6 H 1.115345 2.238713 3.367296 2.194599 1.811959 7 H 2.194074 3.368642 2.242187 1.115438 2.346111 8 H 2.194566 3.366416 2.238811 1.115340 2.965224 9 C 2.511487 1.479658 2.409838 2.890065 2.810482 10 H 3.317760 2.232609 3.438684 3.856641 3.315838 11 C 2.889879 2.409830 1.479651 2.511736 3.324001 12 H 3.856346 3.438665 2.232614 3.318113 4.117057 13 H 3.556866 3.802447 1.113445 2.276808 4.226783 14 H 2.276709 1.113450 3.802469 3.556763 2.520986 15 H 2.243867 1.118478 2.675682 2.893260 3.131777 16 H 2.893998 2.675928 1.118473 2.243964 3.867267 6 7 8 9 10 6 H 0.000000 7 H 2.964815 0.000000 8 H 2.347765 1.811975 0.000000 9 C 3.447907 3.325013 3.878281 0.000000 10 H 4.241953 4.118381 4.894640 1.096898 0.000000 11 C 3.878509 2.811267 3.448004 1.343214 2.148072 12 H 4.894728 3.316751 4.242369 2.148064 2.539438 13 H 4.276176 2.520603 2.600216 3.359849 4.295670 14 H 2.599758 4.227450 4.275353 2.167125 2.447400 15 H 2.486222 3.867008 3.365294 2.161405 3.012593 16 H 3.366968 3.131727 2.485830 2.760152 3.827066 11 12 13 14 15 11 C 0.000000 12 H 1.096900 0.000000 13 H 2.167124 2.447415 0.000000 14 H 3.359847 4.295655 4.907744 0.000000 15 H 2.760121 3.827082 3.749759 1.815154 0.000000 16 H 2.161381 3.012518 1.815164 3.749944 2.193795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471839 4.4559056 2.6898405 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7869557762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.933226646691E-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=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046761205 0.007535918 -0.022212241 2 6 -0.043892012 -0.015755039 0.022198714 3 6 -0.043947879 0.015753101 0.022194348 4 6 0.046810533 -0.007529160 -0.022192565 5 1 0.000720150 -0.001670503 -0.000938771 6 1 0.000904466 -0.001505591 0.000092232 7 1 0.000718687 0.001674804 -0.000935963 8 1 0.000906415 0.001499804 0.000094086 9 6 -0.004168610 -0.000937381 0.001948959 10 1 0.001918216 0.001096134 -0.003822715 11 6 -0.004174852 0.000933267 0.001940750 12 1 0.001919534 -0.001096988 -0.003824757 13 1 -0.002371670 0.000979253 0.001659398 14 1 -0.002369026 -0.000979118 0.001660760 15 1 0.000132636 0.000732052 0.001068400 16 1 0.000132208 -0.000730552 0.001069365 ------------------------------------------------------------------- Cartesian Forces: Max 0.046810533 RMS 0.015094588 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 = 0.000010070 at pt 19 Maximum DWI gradient std dev = 0.001682158 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 = 3.24267 # 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 -1.257658 0.762697 0.149185 2 6 0 0.128765 1.341323 -0.431927 3 6 0 0.129887 -1.341385 -0.431708 4 6 0 -1.257295 -0.763527 0.148752 5 1 0 -1.385244 1.165047 1.183391 6 1 0 -2.083448 1.167096 -0.484550 7 1 0 -1.385455 -1.166553 1.182616 8 1 0 -2.082418 -1.167905 -0.485858 9 6 0 1.230096 0.671780 0.303165 10 1 0 1.923442 1.275482 0.900645 11 6 0 1.230585 -0.670798 0.303370 12 1 0 1.924351 -1.273795 0.901075 13 1 0 0.160786 -2.449878 -0.316245 14 1 0 0.158944 2.449887 -0.316920 15 1 0 0.167137 1.099978 -1.525265 16 1 0 0.168383 -1.100438 -1.525126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610798 0.000000 3 C 2.586480 2.682708 0.000000 4 C 1.526224 2.586260 1.610941 0.000000 5 H 1.117026 2.220935 3.344603 2.192315 0.000000 6 H 1.116730 2.219687 3.345762 2.193377 1.808182 7 H 2.192332 3.345004 2.221007 1.117018 2.331600 8 H 2.193339 3.344916 2.219757 1.116728 2.952137 9 C 2.494172 1.483771 2.409011 2.875945 2.803232 10 H 3.308630 2.236279 3.440929 3.852270 3.322581 11 C 2.875766 2.409003 1.483766 2.494404 3.314713 12 H 3.851989 3.440911 2.236288 3.308963 4.120810 13 H 3.542492 3.793101 1.114919 2.251879 4.207945 14 H 2.251805 1.114922 3.793120 3.542402 2.507242 15 H 2.224316 1.120316 2.675351 2.881664 3.122649 16 H 2.882392 2.675603 1.120313 2.224396 3.857752 6 7 8 9 10 6 H 0.000000 7 H 2.951704 0.000000 8 H 2.335002 1.808194 0.000000 9 C 3.441715 3.315721 3.870368 0.000000 10 H 4.240952 4.122116 4.892795 1.096433 0.000000 11 C 3.870592 2.804017 3.441799 1.342578 2.150533 12 H 4.892889 3.323489 4.241344 2.150524 2.549277 13 H 4.259978 2.506864 2.589245 3.357357 4.297218 14 H 2.588817 4.208612 4.259186 2.166456 2.444411 15 H 2.480468 3.857502 3.359190 2.157867 3.000074 16 H 3.360841 3.122604 2.480068 2.758739 3.822249 11 12 13 14 15 11 C 0.000000 12 H 1.096435 0.000000 13 H 2.166453 2.444423 0.000000 14 H 3.357357 4.297206 4.899765 0.000000 15 H 2.758708 3.822267 3.750100 1.811745 0.000000 16 H 2.157837 2.999989 1.811751 3.750287 2.200416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784325 4.5163167 2.7109428 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1146323032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000243 0.000000 -0.000387 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) = 0.224857136894E-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=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-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 0.037119398 0.004405707 -0.018223152 2 6 -0.034298680 -0.011810013 0.018758083 3 6 -0.034353379 0.011815839 0.018760139 4 6 0.037166507 -0.004406730 -0.018209422 5 1 0.000714756 -0.001507539 -0.000819707 6 1 0.000920222 -0.001306445 -0.000100912 7 1 0.000714363 0.001510895 -0.000817422 8 1 0.000922166 0.001300890 -0.000098908 9 6 -0.004003140 -0.000621401 0.001391460 10 1 0.001729577 0.000962145 -0.003643521 11 6 -0.004010729 0.000617761 0.001383951 12 1 0.001730365 -0.000963173 -0.003645574 13 1 -0.002166392 0.000750524 0.001643656 14 1 -0.002163826 -0.000750074 0.001644856 15 1 -0.000010162 0.000732882 0.000987645 16 1 -0.000011045 -0.000731268 0.000988828 ------------------------------------------------------------------- Cartesian Forces: Max 0.037166507 RMS 0.011992402 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 = 0.000011091 at pt 19 Maximum DWI gradient std dev = 0.002406581 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49208 # 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 -1.241663 0.764140 0.141115 2 6 0 0.114113 1.336524 -0.423438 3 6 0 0.115209 -1.336581 -0.423217 4 6 0 -1.241278 -0.764972 0.140689 5 1 0 -1.381344 1.156754 1.179181 6 1 0 -2.078372 1.160124 -0.485860 7 1 0 -1.381555 -1.158245 1.178419 8 1 0 -2.077330 -1.160966 -0.487157 9 6 0 1.228177 0.671508 0.303684 10 1 0 1.933696 1.281001 0.879854 11 6 0 1.228662 -0.670526 0.303886 12 1 0 1.934609 -1.279321 0.880273 13 1 0 0.148674 -2.446252 -0.306404 14 1 0 0.146847 2.446264 -0.307073 15 1 0 0.166913 1.104520 -1.520019 16 1 0 0.168153 -1.104970 -1.519874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576221 0.000000 3 C 2.563708 2.673105 0.000000 4 C 1.529111 2.563514 1.576319 0.000000 5 H 1.118587 2.199340 3.320252 2.188862 0.000000 6 H 1.118027 2.200456 3.324042 2.190727 1.805055 7 H 2.188865 3.320668 2.199395 1.118581 2.314999 8 H 2.190684 3.323242 2.200490 1.118027 2.938181 9 C 2.476918 1.487311 2.408216 2.861512 2.794917 10 H 3.300876 2.238869 3.443345 3.848743 3.330844 11 C 2.861340 2.408209 1.487309 2.477127 3.304123 12 H 3.848479 3.443328 2.238880 3.301181 4.125452 13 H 3.527028 3.784744 1.116304 2.226783 4.186834 14 H 2.226741 1.116305 3.784760 3.526956 2.491416 15 H 2.204385 1.122098 2.676682 2.869835 3.112155 16 H 2.870546 2.676935 1.122098 2.204441 3.847237 6 7 8 9 10 6 H 0.000000 7 H 2.937722 0.000000 8 H 2.321091 1.805063 0.000000 9 C 3.434443 3.305125 3.861317 0.000000 10 H 4.239868 4.126735 4.890833 1.095997 0.000000 11 C 3.861536 2.795695 3.434511 1.342034 2.153432 12 H 4.890933 3.331740 4.240228 2.153423 2.560321 13 H 4.242392 2.491036 2.576767 3.355289 4.299526 14 H 2.576377 4.187503 4.241639 2.166117 2.441202 15 H 2.472626 3.847002 3.351993 2.153991 2.985308 16 H 3.353611 3.112107 2.472212 2.757696 3.816896 11 12 13 14 15 11 C 0.000000 12 H 1.095999 0.000000 13 H 2.166110 2.441208 0.000000 14 H 3.355291 4.299519 4.892517 0.000000 15 H 2.757668 3.816917 3.752490 1.808845 0.000000 16 H 2.153955 2.985209 1.808847 3.752680 2.209491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7108104 4.5781335 2.7316724 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4547768219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000288 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000317 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.310225490028E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024675234 0.001077668 -0.013027293 2 6 -0.022341478 -0.006667708 0.014072832 3 6 -0.022385437 0.006678795 0.014078586 4 6 0.024711039 -0.001084501 -0.013017412 5 1 0.000553397 -0.001241728 -0.000625673 6 1 0.000786199 -0.001014528 -0.000271958 7 1 0.000553870 0.001243880 -0.000623884 8 1 0.000787958 0.001009401 -0.000269970 9 6 -0.003306130 -0.000318508 0.000745021 10 1 0.001481816 0.000726956 -0.003280521 11 6 -0.003314566 0.000315942 0.000738713 12 1 0.001481965 -0.000728080 -0.003282494 13 1 -0.001793851 0.000441260 0.001572753 14 1 -0.001791625 -0.000440613 0.001573784 15 1 -0.000048601 0.000780656 0.000808142 16 1 -0.000049788 -0.000778893 0.000809374 ------------------------------------------------------------------- Cartesian Forces: Max 0.024711039 RMS 0.008060950 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 = 0.000011340 at pt 19 Maximum DWI gradient std dev = 0.004253076 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 = 3.74135 # 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 -1.226975 0.763941 0.132709 2 6 0 0.100890 1.333427 -0.413923 3 6 0 0.101956 -1.333475 -0.413697 4 6 0 -1.226567 -0.764781 0.132289 5 1 0 -1.377711 1.146689 1.174551 6 1 0 -2.072302 1.152331 -0.489471 7 1 0 -1.377914 -1.148165 1.173805 8 1 0 -2.071245 -1.153219 -0.490748 9 6 0 1.225947 0.671283 0.303868 10 1 0 1.948051 1.287227 0.851389 11 6 0 1.226425 -0.670303 0.304065 12 1 0 1.948964 -1.285557 0.851790 13 1 0 0.133871 -2.443826 -0.291362 14 1 0 0.132062 2.443845 -0.292020 15 1 0 0.166834 1.112833 -1.513800 16 1 0 0.168062 -1.113265 -1.513644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544780 0.000000 3 C 2.542395 2.666902 0.000000 4 C 1.528722 2.542236 1.544826 0.000000 5 H 1.120113 2.178160 3.295931 2.182400 0.000000 6 H 1.119166 2.182033 3.303388 2.185674 1.803180 7 H 2.182388 3.296368 2.178192 1.120110 2.294855 8 H 2.185634 3.302648 2.182025 1.119169 2.922976 9 C 2.460632 1.489770 2.407760 2.847200 2.786241 10 H 3.297138 2.239454 3.446242 3.847862 3.344380 11 C 2.847032 2.407752 1.489768 2.460814 3.292527 12 H 3.847611 3.446228 2.239463 3.297407 4.133614 13 H 3.510200 3.779385 1.117526 2.202150 4.162400 14 H 2.202147 1.117524 3.779399 3.510155 2.472420 15 H 2.185273 1.123717 2.683069 2.859477 3.100645 16 H 2.860158 2.683319 1.123719 2.185298 3.837082 6 7 8 9 10 6 H 0.000000 7 H 2.922490 0.000000 8 H 2.305551 1.803183 0.000000 9 C 3.426258 3.293521 3.851195 0.000000 10 H 4.240206 4.134868 4.889974 1.095719 0.000000 11 C 3.851402 2.787003 3.426305 1.341586 2.156903 12 H 4.890078 3.345249 4.240519 2.156894 2.572784 13 H 4.223599 2.472032 2.562802 3.354226 4.303241 14 H 2.562463 4.163077 4.222904 2.166482 2.437820 15 H 2.462629 3.836871 3.345239 2.149560 2.966019 16 H 3.346802 3.100587 2.462196 2.758094 3.811049 11 12 13 14 15 11 C 0.000000 12 H 1.095720 0.000000 13 H 2.166470 2.437816 0.000000 14 H 3.354231 4.303240 4.887671 0.000000 15 H 2.758069 3.811074 3.761019 1.807083 0.000000 16 H 2.149515 2.965902 1.807079 3.761208 2.226098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428109 4.6391654 2.7499514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7892589773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = -0.639428262105E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010330916 -0.001480494 -0.006991623 2 6 -0.009212243 -0.000769587 0.008492964 3 6 -0.009234210 0.000780673 0.008497548 4 6 0.010345542 0.001471839 -0.006982492 5 1 0.000178523 -0.000810119 -0.000381291 6 1 0.000477661 -0.000589866 -0.000384295 7 1 0.000179431 0.000810960 -0.000379937 8 1 0.000478736 0.000585807 -0.000382479 9 6 -0.001731085 0.000000498 -0.000097458 10 1 0.001090611 0.000299194 -0.002595277 11 6 -0.001738622 -0.000001156 -0.000101783 12 1 0.001090047 -0.000300161 -0.002596930 13 1 -0.001163460 0.000083040 0.001406611 14 1 -0.001162093 -0.000082462 0.001407552 15 1 0.000035682 0.000891085 0.000543979 16 1 0.000034564 -0.000889252 0.000544910 ------------------------------------------------------------------- Cartesian Forces: Max 0.010345542 RMS 0.003723447 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 = 0.000009373 at pt 33 Maximum DWI gradient std dev = 0.010586645 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 = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98943 # 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 -1.218929 0.761483 0.124404 2 6 0 0.092886 1.336410 -0.402305 3 6 0 0.093930 -1.336441 -0.402076 4 6 0 -1.218510 -0.762337 0.124001 5 1 0 -1.380500 1.135945 1.168943 6 1 0 -2.066547 1.145417 -0.498742 7 1 0 -1.380684 -1.137414 1.168224 8 1 0 -2.065477 -1.146369 -0.499978 9 6 0 1.224813 0.671135 0.302135 10 1 0 1.971538 1.291420 0.810880 11 6 0 1.225280 -0.670154 0.302326 12 1 0 1.972441 -1.289763 0.811259 13 1 0 0.118164 -2.445903 -0.262622 14 1 0 0.116370 2.445935 -0.263258 15 1 0 0.169209 1.134221 -1.506089 16 1 0 0.170419 -1.134615 -1.505918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526048 0.000000 3 C 2.530230 2.672851 0.000000 4 C 1.523820 2.530118 1.526058 0.000000 5 H 1.121334 2.163302 3.279442 2.172929 0.000000 6 H 1.119898 2.170006 3.291903 2.178646 1.803308 7 H 2.172909 3.279905 2.163317 1.121332 2.273360 8 H 2.178622 3.291239 2.169965 1.119903 2.909200 9 C 2.451862 1.489996 2.409392 2.838380 2.784791 10 H 3.306231 2.236778 3.449975 3.855662 3.374691 11 C 2.838203 2.409382 1.489991 2.452021 3.286808 12 H 3.855415 3.449964 2.236775 3.306459 4.153819 13 H 3.496417 3.784976 1.118455 2.184164 4.138238 14 H 2.184190 1.118451 3.784989 3.496410 2.451101 15 H 2.173561 1.124742 2.707154 2.860051 3.091504 16 H 2.860669 2.707385 1.124746 2.173558 3.836102 6 7 8 9 10 6 H 0.000000 7 H 2.908694 0.000000 8 H 2.291786 1.803308 0.000000 9 C 3.420438 3.287792 3.843529 0.000000 10 H 4.247653 4.155036 4.894758 1.095980 0.000000 11 C 3.843713 2.785527 3.420461 1.341289 2.159468 12 H 4.894857 3.375512 4.247904 2.159462 2.581184 13 H 4.210261 2.450716 2.552139 3.355525 4.307550 14 H 2.551847 4.138926 4.209648 2.167541 2.434816 15 H 2.452240 3.835941 3.347711 2.144393 2.939634 16 H 3.349174 3.091434 2.451792 2.764333 3.807523 11 12 13 14 15 11 C 0.000000 12 H 1.095982 0.000000 13 H 2.167524 2.434794 0.000000 14 H 3.355530 4.307555 4.891839 0.000000 15 H 2.764312 3.807551 3.790264 1.807765 0.000000 16 H 2.144342 2.939500 1.807759 3.790444 2.268836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610812 4.6802918 2.7535578 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9774039204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000545 0.000000 -0.000814 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) = -0.789178402894E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390666 -0.000963591 -0.002600885 2 6 -0.001008530 0.002916920 0.004429234 3 6 -0.001011489 -0.002911482 0.004429117 4 6 0.000390154 0.000957475 -0.002592258 5 1 -0.000307835 -0.000264797 -0.000223768 6 1 0.000138941 -0.000137386 -0.000391430 7 1 -0.000307010 0.000264887 -0.000222826 8 1 0.000138935 0.000135483 -0.000389793 9 6 0.000627900 0.000265001 -0.001177069 10 1 0.000408022 -0.000294724 -0.001506738 11 6 0.000624480 -0.000263724 -0.001179060 12 1 0.000407098 0.000294315 -0.001507655 13 1 -0.000359355 -0.000064145 0.001101644 14 1 -0.000359180 0.000064279 0.001102602 15 1 0.000113831 0.000975995 0.000364359 16 1 0.000113373 -0.000974506 0.000364525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429234 RMS 0.001356644 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 = 0.000002226 at pt 32 Maximum DWI gradient std dev = 0.033375905 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 = 4.22805 # 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 -1.220299 0.760303 0.118062 2 6 0 0.091172 1.345164 -0.390094 3 6 0 0.092211 -1.345185 -0.389868 4 6 0 -1.219879 -0.761173 0.117681 5 1 0 -1.395413 1.131075 1.162231 6 1 0 -2.063009 1.143000 -0.513089 7 1 0 -1.395565 -1.132541 1.161540 8 1 0 -2.061940 -1.143997 -0.514266 9 6 0 1.227340 0.670985 0.296863 10 1 0 1.993215 1.288868 0.779244 11 6 0 1.227800 -0.670001 0.297048 12 1 0 1.994105 -1.287214 0.779608 13 1 0 0.111463 -2.451872 -0.225310 14 1 0 0.109667 2.451918 -0.225914 15 1 0 0.172309 1.167162 -1.497954 16 1 0 0.173510 -1.167517 -1.497773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523234 0.000000 3 C 2.532539 2.690349 0.000000 4 C 1.521476 2.532458 1.523238 0.000000 5 H 1.121795 2.159973 3.279313 2.168524 0.000000 6 H 1.120254 2.167139 3.294119 2.175917 1.803475 7 H 2.168507 3.279783 2.159990 1.121793 2.263616 8 H 2.175904 3.293514 2.167099 1.120259 2.903593 9 C 2.455785 1.489062 2.413515 2.841137 2.799888 10 H 3.323133 2.233447 3.452372 3.868372 3.413850 11 C 2.840949 2.413499 1.489057 2.455935 3.297523 12 H 3.868121 3.452357 2.233436 3.323335 4.181310 13 H 3.494219 3.800665 1.119021 2.179124 4.127160 14 H 2.179149 1.119018 3.800680 3.494238 2.436563 15 H 2.171727 1.124998 2.747027 2.875228 3.087982 16 H 2.875781 2.747235 1.125002 2.171714 3.849762 6 7 8 9 10 6 H 0.000000 7 H 2.903094 0.000000 8 H 2.286998 1.803472 0.000000 9 C 3.421289 3.298484 3.843365 0.000000 10 H 4.259619 4.182487 4.902681 1.095918 0.000000 11 C 3.843529 2.800595 3.421300 1.340986 2.157670 12 H 4.902773 3.414624 4.259826 2.157664 2.576083 13 H 4.211206 2.436210 2.552982 3.357094 4.306188 14 H 2.552695 4.127844 4.210656 2.166613 2.431209 15 H 2.442783 3.849645 3.361691 2.140245 2.918242 16 H 3.363051 3.087906 2.442351 2.776935 3.811819 11 12 13 14 15 11 C 0.000000 12 H 1.095919 0.000000 13 H 2.166595 2.431178 0.000000 14 H 3.357095 4.306192 4.903790 0.000000 15 H 2.776916 3.811849 3.836761 1.809035 0.000000 16 H 2.140195 2.918109 1.809028 3.836927 2.334680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545664 4.6840766 2.7367332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9134901768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000276 0.000000 -0.000303 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) = -0.874117717024E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681685 -0.000072419 -0.001651015 2 6 -0.000283575 0.002620354 0.003404388 3 6 -0.000284233 -0.002617707 0.003403234 4 6 -0.000680743 0.000069164 -0.001644939 5 1 -0.000406768 -0.000083912 -0.000221621 6 1 0.000111352 -0.000047231 -0.000346020 7 1 -0.000405877 0.000083984 -0.000220818 8 1 0.000111105 0.000046345 -0.000344649 9 6 0.001094417 0.000126833 -0.001666146 10 1 0.000230066 -0.000238376 -0.000741518 11 6 0.001093379 -0.000126034 -0.001667707 12 1 0.000229695 0.000238204 -0.000741867 13 1 -0.000097777 0.000061530 0.000858800 14 1 -0.000097723 -0.000061684 0.000859520 15 1 0.000034193 0.000864878 0.000360289 16 1 0.000034173 -0.000863929 0.000360071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404388 RMS 0.001086781 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 = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031902741 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 = 4.47490 # 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 -1.223037 0.759982 0.112228 2 6 0 0.090134 1.354254 -0.377521 3 6 0 0.091172 -1.354267 -0.377300 4 6 0 -1.222611 -0.760862 0.111868 5 1 0 -1.414291 1.128612 1.154572 6 1 0 -2.058939 1.141201 -0.529424 7 1 0 -1.414400 -1.130072 1.153906 8 1 0 -2.057871 -1.142230 -0.530537 9 6 0 1.231100 0.670771 0.290113 10 1 0 2.010386 1.285106 0.755627 11 6 0 1.231558 -0.669786 0.290292 12 1 0 2.011269 -1.283452 0.755979 13 1 0 0.107969 -2.457207 -0.186367 14 1 0 0.106172 2.457264 -0.186943 15 1 0 0.173598 1.202649 -1.489261 16 1 0 0.174801 -1.202975 -1.489075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522311 0.000000 3 C 2.537092 2.708521 0.000000 4 C 1.520844 2.537029 1.522315 0.000000 5 H 1.122028 2.159055 3.282947 2.166583 0.000000 6 H 1.120615 2.164944 3.297496 2.174522 1.803211 7 H 2.166568 3.283408 2.159074 1.122026 2.258684 8 H 2.174513 3.296934 2.164908 1.120618 2.900088 9 C 2.462193 1.488183 2.417779 2.846409 2.820461 10 H 3.338374 2.230734 3.454446 3.879779 3.451385 11 C 2.846222 2.417759 1.488178 2.462332 3.313869 12 H 3.879533 3.454429 2.230720 3.338557 4.208491 13 H 3.494431 3.816293 1.119471 2.176460 4.119890 14 H 2.176480 1.119468 3.816311 3.494465 2.424208 15 H 2.170556 1.125129 2.789457 2.892817 3.084919 16 H 2.893324 2.789649 1.125134 2.170540 3.866572 6 7 8 9 10 6 H 0.000000 7 H 2.899605 0.000000 8 H 2.283432 1.803206 0.000000 9 C 3.423055 3.314791 3.844187 0.000000 10 H 4.269833 4.209616 4.908859 1.096083 0.000000 11 C 3.844344 2.821132 3.423056 1.340556 2.155159 12 H 4.908951 3.452112 4.270009 2.155153 2.568559 13 H 4.214466 2.423887 2.557046 3.357484 4.302493 14 H 2.556760 4.120557 4.213964 2.164394 2.426607 15 H 2.430903 3.866479 3.375954 2.137142 2.901743 16 H 3.377231 3.084838 2.430496 2.791452 3.820813 11 12 13 14 15 11 C 0.000000 12 H 1.096085 0.000000 13 H 2.164378 2.426575 0.000000 14 H 3.357482 4.302494 4.914471 0.000000 15 H 2.791433 3.820843 3.885407 1.809596 0.000000 16 H 2.137094 2.901613 1.809589 3.885564 2.405625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438389 4.6810141 2.7170558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8074666741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000005 0.000000 0.000014 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) = -0.941105847610E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584439 0.000008654 -0.001235237 2 6 -0.000181593 0.002030594 0.002666150 3 6 -0.000181302 -0.002029108 0.002665018 4 6 -0.000582697 -0.000009910 -0.001230838 5 1 -0.000338229 -0.000056958 -0.000215575 6 1 0.000119850 -0.000046190 -0.000270899 7 1 -0.000337374 0.000057064 -0.000214801 8 1 0.000119567 0.000045583 -0.000269885 9 6 0.000853121 0.000066957 -0.001506396 10 1 0.000185684 -0.000134455 -0.000469187 11 6 0.000853128 -0.000066987 -0.001507939 12 1 0.000185562 0.000134354 -0.000469461 13 1 -0.000058167 0.000128958 0.000675329 14 1 -0.000058030 -0.000129129 0.000675800 15 1 0.000002401 0.000713031 0.000354073 16 1 0.000002517 -0.000712457 0.000353849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666150 RMS 0.000860212 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 = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031306789 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 = 4.72428 # 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 -1.225717 0.759725 0.106485 2 6 0 0.089167 1.363228 -0.364868 3 6 0 0.090206 -1.363236 -0.364653 4 6 0 -1.225282 -0.760610 0.106145 5 1 0 -1.433577 1.126543 1.146477 6 1 0 -2.054346 1.139289 -0.546087 7 1 0 -1.433636 -1.127992 1.145837 8 1 0 -2.053277 -1.140345 -0.547137 9 6 0 1.234871 0.670543 0.282990 10 1 0 2.025865 1.281479 0.733827 11 6 0 1.235330 -0.669559 0.283161 12 1 0 2.026747 -1.279827 0.734163 13 1 0 0.104864 -2.461626 -0.146614 14 1 0 0.103069 2.461693 -0.147167 15 1 0 0.174347 1.239427 -1.480014 16 1 0 0.175556 -1.239732 -1.479823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521614 0.000000 3 C 2.541768 2.726464 0.000000 4 C 1.520335 2.541715 1.521617 0.000000 5 H 1.122205 2.158455 3.287009 2.164953 0.000000 6 H 1.120957 2.162784 3.300704 2.173101 1.802856 7 H 2.164939 3.287452 2.158475 1.122203 2.254536 8 H 2.173095 3.300177 2.162753 1.120961 2.896746 9 C 2.468521 1.487336 2.421974 2.851635 2.841506 10 H 3.352397 2.228141 3.456581 3.890252 3.487408 11 C 2.851459 2.421953 1.487332 2.468650 3.330820 12 H 3.890022 3.456563 2.228126 3.352564 4.234910 13 H 3.494512 3.831109 1.119919 2.174083 4.112645 14 H 2.174099 1.119916 3.831129 3.494555 2.411933 15 H 2.169625 1.125226 2.832837 2.911187 3.081657 16 H 2.911661 2.833018 1.125230 2.169609 3.884073 6 7 8 9 10 6 H 0.000000 7 H 2.896282 0.000000 8 H 2.279634 1.802850 0.000000 9 C 3.424330 3.331691 3.844521 0.000000 10 H 4.278611 4.235971 4.913807 1.096434 0.000000 11 C 3.844678 2.842138 3.424320 1.340103 2.152811 12 H 4.913907 3.488092 4.278760 2.152805 2.561306 13 H 4.217625 2.411637 2.561988 3.357374 4.298402 14 H 2.561704 4.113291 4.217165 2.161996 2.422024 15 H 2.418536 3.883990 3.390558 2.134601 2.886343 16 H 3.391765 3.081571 2.418157 2.806922 3.831501 11 12 13 14 15 11 C 0.000000 12 H 1.096436 0.000000 13 H 2.161981 2.421993 0.000000 14 H 3.357371 4.298402 4.923320 0.000000 15 H 2.806902 3.831528 3.934537 1.809833 0.000000 16 H 2.134556 2.886218 1.809826 3.934689 2.479160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322917 4.6779169 2.6978446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7001607655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000067 0.000000 0.000116 Rot= 1.000000 0.000000 0.000154 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993599375138E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-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 -0.000406842 0.000032398 -0.000942360 2 6 -0.000125298 0.001565323 0.002021279 3 6 -0.000124680 -0.001564453 0.002020392 4 6 -0.000405095 -0.000032703 -0.000939154 5 1 -0.000250124 -0.000047537 -0.000190873 6 1 0.000109915 -0.000039854 -0.000195349 7 1 -0.000249430 0.000047632 -0.000190156 8 1 0.000109624 0.000039412 -0.000194640 9 6 0.000598533 0.000068957 -0.001198979 10 1 0.000119331 -0.000100073 -0.000351155 11 6 0.000599007 -0.000069325 -0.001200444 12 1 0.000119284 0.000100011 -0.000351445 13 1 -0.000041462 0.000176205 0.000509735 14 1 -0.000041292 -0.000176351 0.000510040 15 1 -0.000005800 0.000571357 0.000346647 16 1 -0.000005671 -0.000571001 0.000346463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021279 RMS 0.000659583 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 = 0.041460146 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 = 4.97375 # 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 -1.228138 0.759493 0.100748 2 6 0 0.088232 1.372159 -0.352241 3 6 0 0.089273 -1.372163 -0.352033 4 6 0 -1.227693 -0.760380 0.100427 5 1 0 -1.452344 1.124479 1.138177 6 1 0 -2.049466 1.137403 -0.562465 7 1 0 -1.452354 -1.125915 1.137563 8 1 0 -2.048396 -1.138483 -0.563453 9 6 0 1.238364 0.670317 0.275763 10 1 0 2.040310 1.277942 0.712432 11 6 0 1.238826 -0.669336 0.275923 12 1 0 2.041196 -1.276292 0.712748 13 1 0 0.101889 -2.465197 -0.106419 14 1 0 0.100096 2.465273 -0.106954 15 1 0 0.175010 1.277238 -1.470168 16 1 0 0.176229 -1.277528 -1.469974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520983 0.000000 3 C 2.546476 2.744322 0.000000 4 C 1.519873 2.546427 1.520986 0.000000 5 H 1.122383 2.157792 3.290977 2.163351 0.000000 6 H 1.121270 2.160800 3.303999 2.171708 1.802472 7 H 2.163336 3.291398 2.157811 1.122381 2.250394 8 H 2.171704 3.303500 2.160772 1.121273 2.893410 9 C 2.474311 1.486531 2.426162 2.856409 2.861806 10 H 3.365368 2.225537 3.458712 3.899891 3.521852 11 C 2.856247 2.426141 1.486528 2.474430 3.347185 12 H 3.899680 3.458694 2.225523 3.365522 4.260225 13 H 3.494355 3.845247 1.120361 2.171860 4.104928 14 H 2.171873 1.120359 3.845269 3.494405 2.399615 15 H 2.169023 1.125300 2.876960 2.930227 3.078162 16 H 2.930677 2.877136 1.125304 2.169008 3.901838 6 7 8 9 10 6 H 0.000000 7 H 2.892965 0.000000 8 H 2.275886 1.802466 0.000000 9 C 3.424999 3.348001 3.844325 0.000000 10 H 4.286185 4.261216 4.917775 1.096816 0.000000 11 C 3.844484 2.862400 3.424979 1.339653 2.150536 12 H 4.917886 3.522495 4.286309 2.150531 2.554235 13 H 4.220786 2.399341 2.567641 3.356946 4.294076 14 H 2.567362 4.105552 4.220364 2.159628 2.417763 15 H 2.406609 3.901758 3.406079 2.132451 2.871077 16 H 3.407224 3.078070 2.406256 2.823088 3.842931 11 12 13 14 15 11 C 0.000000 12 H 1.096818 0.000000 13 H 2.159614 2.417735 0.000000 14 H 3.356944 4.294076 4.930471 0.000000 15 H 2.823063 3.842953 3.983840 1.809804 0.000000 16 H 2.132409 2.870954 1.809797 3.983990 2.554766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198221 4.6759116 2.6794311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5958144481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000074 0.000000 0.000179 Rot= 1.000000 0.000000 0.000160 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103340097664E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256373 0.000049046 -0.000701456 2 6 -0.000078864 0.001182775 0.001470397 3 6 -0.000078215 -0.001182246 0.001469779 4 6 -0.000254982 -0.000048996 -0.000699182 5 1 -0.000173634 -0.000040024 -0.000162203 6 1 0.000094745 -0.000032038 -0.000132716 7 1 -0.000173137 0.000040083 -0.000161576 8 1 0.000094455 0.000031720 -0.000132258 9 6 0.000391551 0.000079272 -0.000910111 10 1 0.000060165 -0.000081354 -0.000266571 11 6 0.000392099 -0.000079678 -0.000911343 12 1 0.000060113 0.000081326 -0.000266847 13 1 -0.000028538 0.000209899 0.000363703 14 1 -0.000028365 -0.000210018 0.000363906 15 1 -0.000010561 0.000441691 0.000338311 16 1 -0.000010460 -0.000441457 0.000338166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470397 RMS 0.000490181 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 = 0.057105400 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 = 5.22322 # 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 -1.230288 0.759287 0.094998 2 6 0 0.087326 1.381059 -0.339642 3 6 0 0.088371 -1.381059 -0.339439 4 6 0 -1.229833 -0.760176 0.094695 5 1 0 -1.470504 1.122365 1.129716 6 1 0 -2.044344 1.135572 -0.578510 7 1 0 -1.470465 -1.123789 1.129127 8 1 0 -2.043274 -1.136675 -0.579440 9 6 0 1.241551 0.670095 0.268461 10 1 0 2.053869 1.274464 0.691224 11 6 0 1.242017 -0.669116 0.268610 12 1 0 2.054760 -1.272816 0.691518 13 1 0 0.099033 -2.467910 -0.065888 14 1 0 0.097244 2.467995 -0.066407 15 1 0 0.175634 1.315918 -1.459640 16 1 0 0.176863 -1.316196 -1.459442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520401 0.000000 3 C 2.551211 2.762118 0.000000 4 C 1.519464 2.551165 1.520404 0.000000 5 H 1.122573 2.157028 3.294790 2.161748 0.000000 6 H 1.121557 2.159013 3.307425 2.170368 1.802083 7 H 2.161732 3.295187 2.157046 1.122572 2.246154 8 H 2.170365 3.306953 2.158989 1.121560 2.890076 9 C 2.479523 1.485764 2.430349 2.860701 2.881242 10 H 3.377363 2.222913 3.460817 3.908748 3.554802 11 C 2.860554 2.430329 1.485761 2.479633 3.362838 12 H 3.908558 3.460801 2.222898 3.377506 4.284437 13 H 3.493964 3.858710 1.120799 2.169799 4.096705 14 H 2.169809 1.120797 3.858735 3.494020 2.387313 15 H 2.168721 1.125360 2.921669 2.949824 3.074410 16 H 2.950253 2.921841 1.125364 2.168708 3.919712 6 7 8 9 10 6 H 0.000000 7 H 2.889650 0.000000 8 H 2.272247 1.802076 0.000000 9 C 3.425075 3.363599 3.843622 0.000000 10 H 4.292653 4.285360 4.920850 1.097202 0.000000 11 C 3.843785 2.881801 3.425046 1.339211 2.148304 12 H 4.920972 3.555408 4.292756 2.148299 2.547280 13 H 4.223971 2.387059 2.573986 3.356220 4.289519 14 H 2.573713 4.097307 4.223584 2.157318 2.413898 15 H 2.395249 3.919634 3.422502 2.130633 2.855819 16 H 3.423590 3.074314 2.394920 2.839817 3.854872 11 12 13 14 15 11 C 0.000000 12 H 1.097204 0.000000 13 H 2.157304 2.413873 0.000000 14 H 3.356220 4.289521 4.935906 0.000000 15 H 2.839786 3.854885 4.033085 1.809564 0.000000 16 H 2.130594 2.855698 1.809557 4.033235 2.632115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064668 4.6750984 2.6618125 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4948528950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000072 0.000000 0.000235 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106237280264E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=2.49D-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 -0.000144253 0.000061675 -0.000497185 2 6 -0.000041077 0.000855580 0.001005782 3 6 -0.000040498 -0.000855259 0.001005405 4 6 -0.000143298 -0.000061516 -0.000495705 5 1 -0.000111800 -0.000033096 -0.000136189 6 1 0.000080132 -0.000025393 -0.000081981 7 1 -0.000111488 0.000033109 -0.000135672 8 1 0.000079858 0.000025173 -0.000081736 9 6 0.000235026 0.000089341 -0.000659100 10 1 0.000013560 -0.000066799 -0.000197260 11 6 0.000235462 -0.000089669 -0.000659973 12 1 0.000013485 0.000066793 -0.000197481 13 1 -0.000017916 0.000235145 0.000235559 14 1 -0.000017748 -0.000235247 0.000235698 15 1 -0.000014757 0.000322669 0.000329977 16 1 -0.000014688 -0.000322504 0.000329861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005782 RMS 0.000349258 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 = 0.081862065 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47269 # 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 -1.232213 0.759107 0.089227 2 6 0 0.086445 1.389858 -0.327039 3 6 0 0.087494 -1.389855 -0.326840 4 6 0 -1.231748 -0.759998 0.088941 5 1 0 -1.488189 1.120227 1.121064 6 1 0 -2.038970 1.133790 -0.594323 7 1 0 -1.488108 -1.121640 1.120499 8 1 0 -2.037900 -1.134912 -0.595201 9 6 0 1.244486 0.669879 0.261082 10 1 0 2.066678 1.271062 0.670075 11 6 0 1.244956 -0.668903 0.261222 12 1 0 2.067574 -1.269415 0.670347 13 1 0 0.096304 -2.469692 -0.025136 14 1 0 0.094517 2.469785 -0.025644 15 1 0 0.176198 1.355174 -1.448331 16 1 0 0.177440 -1.355443 -1.448130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519863 0.000000 3 C 2.555930 2.779713 0.000000 4 C 1.519105 2.555886 1.519866 0.000000 5 H 1.122773 2.156195 3.298441 2.160158 0.000000 6 H 1.121823 2.157406 3.310918 2.169076 1.801693 7 H 2.160143 3.298819 2.156212 1.122772 2.241867 8 H 2.169074 3.310470 2.157385 1.121825 2.886763 9 C 2.484257 1.485030 2.434499 2.864597 2.899982 10 H 3.388534 2.220286 3.462873 3.916955 3.586534 11 C 2.864465 2.434480 1.485027 2.484359 3.377927 12 H 3.916784 3.462857 2.220272 3.388668 4.307782 13 H 3.493305 3.871352 1.121227 2.167900 4.088020 14 H 2.167908 1.121225 3.871380 3.493366 2.375122 15 H 2.168641 1.125414 2.966613 2.969760 3.070372 16 H 2.970170 2.966783 1.125418 2.168629 3.937514 6 7 8 9 10 6 H 0.000000 7 H 2.886353 0.000000 8 H 2.268703 1.801686 0.000000 9 C 3.424619 3.378640 3.842466 0.000000 10 H 4.298126 4.308644 4.923128 1.097586 0.000000 11 C 3.842633 2.900511 3.424582 1.338782 2.146125 12 H 4.923260 3.587109 4.298211 2.146120 2.540477 13 H 4.227109 2.374886 2.580975 3.355167 4.284732 14 H 2.580706 4.088604 4.226752 2.155064 2.410473 15 H 2.384389 3.937438 3.439562 2.129076 2.840534 16 H 3.440602 3.070271 2.384083 2.856908 3.867110 11 12 13 14 15 11 C 0.000000 12 H 1.097588 0.000000 13 H 2.155051 2.410450 0.000000 14 H 3.355169 4.284737 4.939477 0.000000 15 H 2.856869 3.867114 4.081846 1.809163 0.000000 16 H 2.129040 2.840414 1.809156 4.081998 2.710617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925738 4.6752140 2.6449509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974773086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = -0.108212492637E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-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 -0.000064734 0.000071104 -0.000322840 2 6 -0.000010680 0.000574582 0.000614988 3 6 -0.000010204 -0.000574408 0.000614832 4 6 -0.000064173 -0.000070930 -0.000322073 5 1 -0.000062107 -0.000026887 -0.000113934 6 1 0.000067206 -0.000020103 -0.000040333 7 1 -0.000061954 0.000026862 -0.000113547 8 1 0.000066970 0.000019971 -0.000040259 9 6 0.000119918 0.000098197 -0.000441962 10 1 -0.000022703 -0.000054905 -0.000139706 11 6 0.000120206 -0.000098420 -0.000442442 12 1 -0.000022794 0.000054909 -0.000139853 13 1 -0.000009229 0.000252423 0.000123752 14 1 -0.000009065 -0.000252511 0.000123846 15 1 -0.000018349 0.000214010 0.000319811 16 1 -0.000018307 -0.000213893 0.000319723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614988 RMS 0.000234137 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 = 0.124411692 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 = 5.72217 # 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 -1.233975 0.758949 0.083430 2 6 0 0.085582 1.398466 -0.314388 3 6 0 0.086635 -1.398460 -0.314192 4 6 0 -1.233504 -0.759840 0.083154 5 1 0 -1.505577 1.118099 1.112177 6 1 0 -2.033320 1.132052 -0.610029 7 1 0 -1.505467 -1.119511 1.111623 8 1 0 -2.032246 -1.133185 -0.610873 9 6 0 1.247241 0.669669 0.253622 10 1 0 2.078878 1.267768 0.648828 11 6 0 1.247713 -0.668694 0.253754 12 1 0 2.079778 -1.266119 0.649083 13 1 0 0.093704 -2.470461 0.015727 14 1 0 0.091921 2.470562 0.015226 15 1 0 0.176678 1.394674 -1.436157 16 1 0 0.177937 -1.394937 -1.435949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519365 0.000000 3 C 2.560572 2.796927 0.000000 4 C 1.518789 2.560530 1.519370 0.000000 5 H 1.122977 2.155337 3.301929 2.158604 0.000000 6 H 1.122071 2.155951 3.314396 2.167825 1.801305 7 H 2.158587 3.302295 2.155353 1.122976 2.237610 8 H 2.167825 3.313964 2.155933 1.122073 2.883498 9 C 2.488648 1.484329 2.438561 2.868214 2.918255 10 H 3.399054 2.217678 3.464854 3.924673 3.617376 11 C 2.868092 2.438542 1.484326 2.488745 3.392658 12 H 3.924516 3.464839 2.217664 3.399181 4.330557 13 H 3.492334 3.882993 1.121642 2.166160 4.078929 14 H 2.166165 1.121640 3.883025 3.492401 2.363145 15 H 2.168693 1.125468 3.011397 2.989791 3.066020 16 H 2.990189 3.011566 1.125472 2.168683 3.955062 6 7 8 9 10 6 H 0.000000 7 H 2.883098 0.000000 8 H 2.265238 1.801298 0.000000 9 C 3.423707 3.393336 3.840920 0.000000 10 H 4.302710 4.331375 4.924709 1.097966 0.000000 11 C 3.841092 2.918763 3.423662 1.338363 2.144016 12 H 4.924852 3.617930 4.302778 2.144011 2.533888 13 H 4.230118 2.362922 2.588550 3.353753 4.279730 14 H 2.588281 4.079505 4.229785 2.152862 2.407523 15 H 2.373930 3.954986 3.456950 2.127696 2.825179 16 H 3.457958 3.065914 2.373641 2.874137 3.879417 11 12 13 14 15 11 C 0.000000 12 H 1.097968 0.000000 13 H 2.152849 2.407503 0.000000 14 H 3.353757 4.279737 4.941023 0.000000 15 H 2.874092 3.879412 4.129663 1.808655 0.000000 16 H 2.127662 2.825058 1.808648 4.129818 2.789611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785770 4.6758919 2.6288040 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3038370548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = -0.109401271661E-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=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007908 0.000078183 -0.000172666 2 6 0.000014067 0.000337413 0.000283625 3 6 0.000014418 -0.000337377 0.000283655 4 6 -0.000007673 -0.000078062 -0.000172550 5 1 -0.000021305 -0.000021579 -0.000095000 6 1 0.000055908 -0.000015959 -0.000005177 7 1 -0.000021275 0.000021539 -0.000094802 8 1 0.000055768 0.000015922 -0.000005216 9 6 0.000033994 0.000105988 -0.000252840 10 1 -0.000051745 -0.000045494 -0.000091145 11 6 0.000034153 -0.000106108 -0.000252982 12 1 -0.000051835 0.000045491 -0.000091219 13 1 -0.000002184 0.000262274 0.000026558 14 1 -0.000002016 -0.000262301 0.000026622 15 1 -0.000021191 0.000116411 0.000306574 16 1 -0.000021177 -0.000116340 0.000306564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337413 RMS 0.000145872 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 = 0.209947653 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 = 5.97166 # 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 -1.235620 0.758808 0.077611 2 6 0 0.084730 1.406811 -0.301658 3 6 0 0.085790 -1.406807 -0.301452 4 6 0 -1.235149 -0.759700 0.077316 5 1 0 -1.522782 1.116002 1.103029 6 1 0 -2.027375 1.130365 -0.625693 7 1 0 -1.522709 -1.117446 1.102431 8 1 0 -2.026275 -1.131474 -0.626587 9 6 0 1.249873 0.669467 0.246071 10 1 0 2.090573 1.264610 0.627357 11 6 0 1.250347 -0.668489 0.246204 12 1 0 2.091474 -1.262951 0.627614 13 1 0 0.091236 -2.470159 0.056638 14 1 0 0.089458 2.470273 0.056108 15 1 0 0.177046 1.434137 -1.423063 16 1 0 0.178344 -1.434426 -1.422835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518906 0.000000 3 C 2.565093 2.813619 0.000000 4 C 1.518508 2.565049 1.518912 0.000000 5 H 1.123179 2.154486 3.305244 2.157099 0.000000 6 H 1.122305 2.154625 3.317807 2.166608 1.800917 7 H 2.157082 3.305631 2.154504 1.123179 2.233448 8 H 2.166609 3.317350 2.154609 1.122308 2.880316 9 C 2.492797 1.483658 2.442496 2.871643 2.936220 10 H 3.409049 2.215106 3.466744 3.932023 3.647558 11 C 2.871520 2.442475 1.483656 2.492897 3.407169 12 H 3.931865 3.466728 2.215091 3.409180 4.352962 13 H 3.491019 3.893497 1.122041 2.164578 4.069465 14 H 2.164580 1.122038 3.893535 3.491098 2.351470 15 H 2.168805 1.125530 3.055700 3.009710 3.061334 16 H 3.010134 3.055885 1.125535 2.168795 3.972216 6 7 8 9 10 6 H 0.000000 7 H 2.879888 0.000000 8 H 2.261839 1.800910 0.000000 9 C 3.422390 3.407877 3.839019 0.000000 10 H 4.306466 4.353814 4.925650 1.098340 0.000000 11 C 3.839211 2.936754 3.422334 1.337956 2.141992 12 H 4.925816 3.648142 4.306525 2.141987 2.527562 13 H 4.232950 2.351241 2.596677 3.351952 4.274526 14 H 2.596380 4.070087 4.232609 2.150709 2.405080 15 H 2.363799 3.972136 3.474386 2.126426 2.809724 16 H 3.475454 3.061213 2.363501 2.891330 3.891620 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 H 2.150695 2.405060 0.000000 14 H 3.351958 4.274535 4.940433 0.000000 15 H 2.891274 3.891606 4.176172 1.808092 0.000000 16 H 2.126392 2.809593 1.808086 4.176344 2.868563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768478 4.6648088 2.6133415 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2140445094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = -0.109916478078E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-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 0.000034005 0.000083403 -0.000041989 2 6 0.000034666 0.000141219 -0.000001021 3 6 0.000034689 -0.000141454 -0.000000904 4 6 0.000033943 -0.000083711 -0.000042509 5 1 0.000013038 -0.000017131 -0.000078404 6 1 0.000045704 -0.000012654 0.000025142 7 1 0.000013073 0.000017199 -0.000078812 8 1 0.000045988 0.000012814 0.000025260 9 6 -0.000032294 0.000112835 -0.000086651 10 1 -0.000075514 -0.000038206 -0.000049228 11 6 -0.000032275 -0.000112898 -0.000086609 12 1 -0.000075555 0.000038154 -0.000049220 13 1 0.000003468 0.000266133 -0.000058082 14 1 0.000003669 -0.000265727 -0.000057931 15 1 -0.000023275 0.000030176 0.000290239 16 1 -0.000023330 -0.000030151 0.000290718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290718 RMS 0.000098201 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 = 0.446682570 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 = 6.22119 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000846 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 -1.497968 0.684094 0.254734 2 6 0 0.373048 1.418855 -0.520608 3 6 0 0.374285 -1.418799 -0.520286 4 6 0 -1.497732 -0.685042 0.254140 5 1 0 -1.315572 1.243716 1.183759 6 1 0 -2.016392 1.244564 -0.537650 7 1 0 -1.315393 -1.245468 1.182688 8 1 0 -2.015612 -1.244977 -0.538966 9 6 0 1.226598 0.704187 0.280554 10 1 0 1.809963 1.220878 1.059868 11 6 0 1.227123 -0.703203 0.280817 12 1 0 1.810721 -1.219165 1.060442 13 1 0 0.250767 -2.500906 -0.376508 14 1 0 0.248759 2.500932 -0.377277 15 1 0 0.048265 1.042711 -1.502965 16 1 0 0.049386 -1.043368 -1.502874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.154467 0.000000 3 C 2.920300 2.837654 0.000000 4 C 1.369137 2.920006 2.154666 0.000000 5 H 1.099787 2.405613 3.584463 2.148833 0.000000 6 H 1.100347 2.395849 3.578987 2.149261 1.858602 7 H 2.148870 3.584782 2.405240 1.099785 2.489185 8 H 2.149240 3.577993 2.396283 1.100339 3.106676 9 C 2.724762 1.371553 2.423809 3.058206 2.751271 10 H 3.446561 2.145186 3.394990 3.901612 3.128073 11 C 3.058005 2.423810 1.371559 2.725046 3.327325 12 H 3.901152 3.394963 2.145205 3.446922 3.981796 13 H 3.687922 3.924314 1.098583 2.598524 4.348568 14 H 2.598344 1.098582 3.924347 3.687730 2.542549 15 H 2.368322 1.100906 2.670389 2.909065 3.019758 16 H 2.909917 2.670608 1.100903 2.368348 3.783102 6 7 8 9 10 6 H 0.000000 7 H 3.106642 0.000000 8 H 2.489542 1.858602 0.000000 9 C 3.387986 3.328170 3.870760 0.000000 10 H 4.146519 3.983190 4.824080 1.102096 0.000000 11 C 3.870927 2.751692 3.388347 1.407390 2.156088 12 H 4.823967 3.128614 4.147240 2.156086 2.440044 13 H 4.381156 2.541668 2.596194 3.414176 4.283217 14 H 2.595205 4.349204 4.380109 2.148768 2.478161 15 H 2.288097 3.782600 3.228375 2.164257 3.115034 16 H 3.230129 3.019224 2.287790 2.760506 3.846309 11 12 13 14 15 11 C 0.000000 12 H 1.102098 0.000000 13 H 2.148740 2.478133 0.000000 14 H 3.414200 4.283210 5.001839 0.000000 15 H 2.760398 3.846218 3.723861 1.853046 0.000000 16 H 2.164331 3.115092 1.853017 3.724082 2.086080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3623365 3.8230237 2.4376181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0964901097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.001256 0.000000 0.003346 Rot= 0.999997 0.000000 -0.002377 0.000000 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110704274376 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=9.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010511394 -0.002896953 0.004200116 2 6 0.010462638 0.003559107 -0.003657394 3 6 0.010466331 -0.003553807 -0.003639990 4 6 -0.010498756 0.002886092 0.004199166 5 1 0.000550691 0.000025402 -0.000424982 6 1 0.000642638 0.000029556 -0.000065386 7 1 0.000548969 -0.000021209 -0.000421646 8 1 0.000641132 -0.000031957 -0.000064244 9 6 -0.000560455 0.002688198 -0.000881735 10 1 -0.000317305 -0.000177393 0.000312612 11 6 -0.000572260 -0.002691081 -0.000903864 12 1 -0.000317514 0.000177023 0.000308437 13 1 0.000346353 -0.000172675 -0.000211198 14 1 0.000348618 0.000171733 -0.000209978 15 1 -0.000617117 -0.000070516 0.000727426 16 1 -0.000612568 0.000078480 0.000732660 ------------------------------------------------------------------- Cartesian Forces: Max 0.010511394 RMS 0.003430335 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 = 0.000017739 at pt 1 Maximum DWI gradient std dev = 0.027578437 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # 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 -1.514099 0.678765 0.261140 2 6 0 0.389472 1.424298 -0.525670 3 6 0 0.390703 -1.424232 -0.525333 4 6 0 -1.513847 -0.679730 0.260553 5 1 0 -1.305485 1.246307 1.179494 6 1 0 -2.007302 1.247223 -0.541201 7 1 0 -1.305303 -1.248007 1.178467 8 1 0 -2.006531 -1.247662 -0.542471 9 6 0 1.225537 0.708520 0.278969 10 1 0 1.804908 1.218190 1.066026 11 6 0 1.226061 -0.707538 0.279215 12 1 0 1.805680 -1.216491 1.066554 13 1 0 0.257960 -2.504791 -0.380564 14 1 0 0.255982 2.504819 -0.381301 15 1 0 0.036010 1.039998 -1.494459 16 1 0 0.037152 -1.040568 -1.494339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190541 0.000000 3 C 2.944385 2.848530 0.000000 4 C 1.358494 2.944096 2.190710 0.000000 5 H 1.099545 2.410839 3.593782 2.144175 0.000000 6 H 1.100065 2.403356 3.589895 2.144633 1.858316 7 H 2.144186 3.594100 2.410483 1.099544 2.494314 8 H 2.144621 3.588939 2.403789 1.100060 3.110709 9 C 2.739856 1.363373 2.427443 3.071124 2.739751 10 H 3.457547 2.139962 3.393345 3.907048 3.112590 11 C 3.070934 2.427436 1.363367 2.740112 3.322159 12 H 3.906613 3.393315 2.139958 3.457892 3.969570 13 H 3.699596 3.933966 1.098266 2.623201 4.353032 14 H 2.623050 1.098266 3.933997 3.699408 2.541282 15 H 2.369695 1.100534 2.671599 2.905097 2.998700 16 H 2.905889 2.671706 1.100531 2.369694 3.765881 6 7 8 9 10 6 H 0.000000 7 H 3.110664 0.000000 8 H 2.494885 1.858318 0.000000 9 C 3.378480 3.322988 3.866223 0.000000 10 H 4.137265 3.970917 4.816094 1.102222 0.000000 11 C 3.866368 2.740176 3.378838 1.416059 2.159298 12 H 4.815973 3.113155 4.137981 2.159288 2.434682 13 H 4.385752 2.540449 2.595093 3.420024 4.283254 14 H 2.594141 4.353641 4.384753 2.145386 2.479787 15 H 2.264236 3.765451 3.211175 2.160995 3.117184 16 H 3.212826 2.998184 2.263975 2.759745 3.844791 11 12 13 14 15 11 C 0.000000 12 H 1.102223 0.000000 13 H 2.145378 2.479779 0.000000 14 H 3.420025 4.283223 5.009611 0.000000 15 H 2.759714 3.844771 3.722305 1.852892 0.000000 16 H 2.160996 3.117180 1.852890 3.722433 2.080566 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3435972 3.7829981 2.4181651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9505911654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000370 0.000002 0.000120 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) = 0.108374712865 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=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 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=9.44D-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 -0.016617733 -0.003993248 0.006610952 2 6 0.016278708 0.005901757 -0.005810805 3 6 0.016273964 -0.005889116 -0.005802803 4 6 -0.016611754 0.003979515 0.006610796 5 1 0.000727367 0.000095906 -0.000482332 6 1 0.000738101 0.000118205 -0.000128614 7 1 0.000730322 -0.000094840 -0.000481459 8 1 0.000736057 -0.000118624 -0.000126496 9 6 -0.000570635 0.003598970 -0.001175119 10 1 -0.000427245 -0.000256397 0.000492557 11 6 -0.000566254 -0.003599925 -0.001177031 12 1 -0.000426831 0.000255778 0.000491691 13 1 0.000743096 -0.000369954 -0.000419026 14 1 0.000743385 0.000370553 -0.000417926 15 1 -0.000874809 -0.000105081 0.000907562 16 1 -0.000875738 0.000106503 0.000908054 ------------------------------------------------------------------- Cartesian Forces: Max 0.016617733 RMS 0.005354140 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 = 0.000017176 at pt 67 Maximum DWI gradient std dev = 0.020544723 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 = 0.24934 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 -1.530708 0.674639 0.267711 2 6 0 0.405780 1.430241 -0.531265 3 6 0 0.407008 -1.430162 -0.530920 4 6 0 -1.530452 -0.675618 0.267124 5 1 0 -1.297430 1.248501 1.175891 6 1 0 -2.000639 1.249582 -0.543586 7 1 0 -1.297212 -1.250191 1.174864 8 1 0 -1.999891 -1.250022 -0.544832 9 6 0 1.224988 0.712106 0.277779 10 1 0 1.800441 1.215426 1.071962 11 6 0 1.225515 -0.711125 0.278023 12 1 0 1.801215 -1.213732 1.072481 13 1 0 0.268145 -2.509660 -0.385998 14 1 0 0.266167 2.509694 -0.386726 15 1 0 0.025669 1.038361 -1.486476 16 1 0 0.026799 -1.038921 -1.486352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.226945 0.000000 3 C 2.970310 2.860404 0.000000 4 C 1.350257 2.970027 2.227097 0.000000 5 H 1.099330 2.418332 3.604656 2.140652 0.000000 6 H 1.099817 2.413222 3.602492 2.141196 1.857715 7 H 2.140658 3.604965 2.417944 1.099331 2.498692 8 H 2.141186 3.601562 2.413671 1.099812 3.113994 9 C 2.755969 1.356971 2.431542 3.085180 2.730735 10 H 3.469269 2.135781 3.392643 3.913906 3.099790 11 C 3.084999 2.431535 1.356967 2.756217 3.318366 12 H 3.913478 3.392615 2.135779 3.469607 3.959152 13 H 3.715234 3.944980 1.097998 2.650515 4.360538 14 H 2.650372 1.097999 3.945009 3.715046 2.545036 15 H 2.373137 1.100219 2.674343 2.904195 2.980427 16 H 2.904971 2.674431 1.100217 2.373120 3.751456 6 7 8 9 10 6 H 0.000000 7 H 3.113960 0.000000 8 H 2.499604 1.857718 0.000000 9 C 3.371674 3.319166 3.863480 0.000000 10 H 4.130299 3.960468 4.809884 1.102363 0.000000 11 C 3.863610 2.731129 3.372054 1.423231 2.161592 12 H 4.809749 3.100332 4.131032 2.161583 2.429159 13 H 4.393645 2.544188 2.599212 3.425773 4.283671 14 H 2.598248 4.361129 4.392662 2.142948 2.481309 15 H 2.244901 3.751029 3.197856 2.158101 3.118777 16 H 3.199463 2.979885 2.244660 2.759332 3.843548 11 12 13 14 15 11 C 0.000000 12 H 1.102364 0.000000 13 H 2.142944 2.481308 0.000000 14 H 3.425772 4.283639 5.019354 0.000000 15 H 2.759310 3.843533 3.722673 1.852595 0.000000 16 H 2.158099 3.118772 1.852592 3.722787 2.077283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218844 3.7394120 2.3967642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7687853315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000411 0.000000 0.000106 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) = 0.105388885914 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=2.10D-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 -0.019253235 -0.003402597 0.007619156 2 6 0.018318286 0.007127067 -0.006979303 3 6 0.018315123 -0.007112232 -0.006970464 4 6 -0.019248033 0.003386931 0.007617823 5 1 0.000603664 0.000103262 -0.000420695 6 1 0.000530092 0.000133156 -0.000061926 7 1 0.000606988 -0.000102252 -0.000421157 8 1 0.000527563 -0.000133395 -0.000060139 9 6 -0.000160891 0.003356732 -0.000965415 10 1 -0.000405110 -0.000284193 0.000531637 11 6 -0.000157153 -0.003357865 -0.000966707 12 1 -0.000405041 0.000283742 0.000530905 13 1 0.001161188 -0.000526992 -0.000612056 14 1 0.001160996 0.000527733 -0.000611449 15 1 -0.000796662 -0.000016857 0.000884650 16 1 -0.000797774 0.000017762 0.000885141 ------------------------------------------------------------------- Cartesian Forces: Max 0.019253235 RMS 0.006096531 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 = 0.000012540 at pt 45 Maximum DWI gradient std dev = 0.012453752 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 = 0.74811 # 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 -1.547677 0.671648 0.274387 2 6 0 0.421888 1.436552 -0.537266 3 6 0 0.423113 -1.436460 -0.536914 4 6 0 -1.547417 -0.672640 0.273798 5 1 0 -1.291983 1.250312 1.173192 6 1 0 -1.997113 1.251592 -0.544595 7 1 0 -1.291730 -1.251996 1.172161 8 1 0 -1.996390 -1.252032 -0.545823 9 6 0 1.224911 0.714971 0.276946 10 1 0 1.796770 1.212650 1.077477 11 6 0 1.225442 -0.713991 0.277190 12 1 0 1.797544 -1.210960 1.077989 13 1 0 0.281944 -2.515571 -0.392983 14 1 0 0.279962 2.515614 -0.393707 15 1 0 0.017702 1.038113 -1.479457 16 1 0 0.018820 -1.038666 -1.479329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263414 0.000000 3 C 2.997723 2.873013 0.000000 4 C 1.344288 2.997445 2.263551 0.000000 5 H 1.099128 2.428519 3.617287 2.138201 0.000000 6 H 1.099572 2.426072 3.617068 2.138847 1.856880 7 H 2.138203 3.617585 2.428097 1.099130 2.502308 8 H 2.138838 3.616161 2.426538 1.099567 3.116557 9 C 2.772928 1.352209 2.435961 3.100206 2.724813 10 H 3.481805 2.132564 3.392783 3.922220 3.090465 11 C 3.100031 2.435955 1.352205 2.773169 3.316434 12 H 3.921797 3.392757 2.132562 3.482137 3.951215 13 H 3.735138 3.957231 1.097782 2.680961 4.371730 14 H 2.680825 1.097782 3.957258 3.734948 2.554833 15 H 2.379217 1.099929 2.678854 2.906918 2.965949 16 H 2.907680 2.678927 1.099928 2.379186 3.740788 6 7 8 9 10 6 H 0.000000 7 H 3.116532 0.000000 8 H 2.503625 1.856883 0.000000 9 C 3.368135 3.317206 3.863008 0.000000 10 H 4.126279 3.952503 4.806019 1.102523 0.000000 11 C 3.863122 2.725175 3.368536 1.428963 2.163059 12 H 4.805868 3.090982 4.127031 2.163051 2.423611 13 H 4.405520 2.553968 2.609731 3.431384 4.284458 14 H 2.608752 4.372304 4.404551 2.141266 2.482499 15 H 2.231371 3.740360 3.189514 2.155627 3.119849 16 H 3.191080 2.965376 2.231150 2.759421 3.842758 11 12 13 14 15 11 C 0.000000 12 H 1.102524 0.000000 13 H 2.141263 2.482501 0.000000 14 H 3.431382 4.284425 5.031185 0.000000 15 H 2.759405 3.842746 3.725442 1.852199 0.000000 16 H 2.155623 3.119844 1.852196 3.725543 2.076779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2977041 3.6926294 2.3736413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5510380107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000453 0.000000 0.000079 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) = 0.102235738096 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-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 -0.019522878 -0.002382100 0.007677927 2 6 0.018080698 0.007380468 -0.007239772 3 6 0.018078761 -0.007366020 -0.007231582 4 6 -0.019518629 0.002366645 0.007676036 5 1 0.000340427 0.000084572 -0.000298883 6 1 0.000194090 0.000119751 0.000048433 7 1 0.000343636 -0.000084001 -0.000299677 8 1 0.000191576 -0.000119994 0.000049851 9 6 0.000276131 0.002662096 -0.000659467 10 1 -0.000319279 -0.000277582 0.000486237 11 6 0.000279032 -0.002662710 -0.000660390 12 1 -0.000319295 0.000277216 0.000485644 13 1 0.001519725 -0.000624636 -0.000759854 14 1 0.001519303 0.000625614 -0.000759615 15 1 -0.000571104 0.000109514 0.000742304 16 1 -0.000572195 -0.000108830 0.000742808 ------------------------------------------------------------------- Cartesian Forces: Max 0.019522878 RMS 0.006095355 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= -0.0027888062 Current lowest Hessian eigenvalue = 0.0001581806 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007661 at pt 34 Maximum DWI gradient std dev = 0.009335973 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 = 0.99745 # 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 -1.564837 0.669558 0.281086 2 6 0 0.437730 1.443026 -0.543478 3 6 0 0.438954 -1.442921 -0.543119 4 6 0 -1.564574 -0.670564 0.280495 5 1 0 -1.289411 1.251759 1.171515 6 1 0 -1.996980 1.253268 -0.544191 7 1 0 -1.289125 -1.253441 1.170477 8 1 0 -1.996281 -1.253708 -0.545403 9 6 0 1.225218 0.717211 0.276376 10 1 0 1.793997 1.209916 1.082406 11 6 0 1.225751 -0.716232 0.276619 12 1 0 1.794770 -1.208229 1.082913 13 1 0 0.299569 -2.522409 -0.401518 14 1 0 0.297583 2.522463 -0.402241 15 1 0 0.012169 1.039309 -1.473620 16 1 0 0.013275 -1.039856 -1.473489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299658 0.000000 3 C 3.026063 2.885947 0.000000 4 C 1.340122 3.025791 2.299782 0.000000 5 H 1.098946 2.441475 3.631599 2.136576 0.000000 6 H 1.099339 2.442093 3.633622 2.137338 1.855884 7 H 2.136577 3.631887 2.441018 1.098947 2.505200 8 H 2.137331 3.632738 2.442576 1.099335 3.118468 9 C 2.790466 1.348742 2.440482 3.115907 2.722200 10 H 3.495120 2.130094 3.393526 3.931827 3.084979 11 C 3.115737 2.440477 1.348739 2.790701 3.316605 12 H 3.931408 3.393502 2.130093 3.495447 3.946083 13 H 3.759071 3.970379 1.097622 2.714683 4.386757 14 H 2.714553 1.097622 3.970403 3.758879 2.570981 15 H 2.388023 1.099661 2.685040 2.913194 2.955670 16 H 2.913943 2.685103 1.099660 2.387978 3.734238 6 7 8 9 10 6 H 0.000000 7 H 3.118451 0.000000 8 H 2.506976 1.855887 0.000000 9 C 3.367974 3.317349 3.864958 0.000000 10 H 4.125434 3.947344 4.804728 1.102702 0.000000 11 C 3.865055 2.722532 3.368397 1.433443 2.163848 12 H 4.804561 3.085470 4.126204 2.163841 2.418145 13 H 4.421564 2.570097 2.627020 3.436787 4.285510 14 H 2.626028 4.387315 4.420608 2.140085 2.483186 15 H 2.224027 3.733807 3.186437 2.153538 3.120463 16 H 3.187967 2.955067 2.223824 2.760094 3.842531 11 12 13 14 15 11 C 0.000000 12 H 1.102703 0.000000 13 H 2.140084 2.483189 0.000000 14 H 3.436785 4.285477 5.044872 0.000000 15 H 2.760080 3.842520 3.730662 1.851773 0.000000 16 H 2.153534 3.120459 1.851770 3.730753 2.079164 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720693 3.6434627 2.3492716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3031813836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000489 0.000000 0.000043 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991905425382E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018420492 -0.001506233 0.007182260 2 6 0.016682383 0.006968416 -0.006860720 3 6 0.016681480 -0.006955331 -0.006853730 4 6 -0.018417278 0.001491957 0.007180633 5 1 0.000060734 0.000059769 -0.000168043 6 1 -0.000136297 0.000096906 0.000151525 7 1 0.000063526 -0.000059545 -0.000168951 8 1 -0.000138573 -0.000097229 0.000152608 9 6 0.000586015 0.001938072 -0.000423472 10 1 -0.000212761 -0.000251351 0.000398331 11 6 0.000588065 -0.001938224 -0.000424318 12 1 -0.000212777 0.000251065 0.000397810 13 1 0.001768336 -0.000655161 -0.000846103 14 1 0.001767824 0.000656306 -0.000846120 15 1 -0.000329616 0.000224390 0.000563877 16 1 -0.000330569 -0.000223806 0.000564414 ------------------------------------------------------------------- Cartesian Forces: Max 0.018420492 RMS 0.005687106 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 = 0.007201364 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24680 # 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 -1.582051 0.668115 0.287734 2 6 0 0.453269 1.449475 -0.549722 3 6 0 0.454493 -1.449358 -0.549357 4 6 0 -1.581785 -0.669134 0.287142 5 1 0 -1.289695 1.252881 1.170858 6 1 0 -2.000165 1.254635 -0.542477 7 1 0 -1.289379 -1.254564 1.169812 8 1 0 -1.999490 -1.255078 -0.543677 9 6 0 1.225821 0.718940 0.275973 10 1 0 1.792199 1.207272 1.086609 11 6 0 1.226356 -0.717961 0.276215 12 1 0 1.792972 -1.205588 1.087109 13 1 0 0.320901 -2.529950 -0.411448 14 1 0 0.318908 2.530017 -0.412172 15 1 0 0.008835 1.041870 -1.468986 16 1 0 0.009930 -1.042411 -1.468849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.335462 0.000000 3 C 3.054820 2.898832 0.000000 4 C 1.337250 3.054553 2.335574 0.000000 5 H 1.098786 2.457025 3.647387 2.135513 0.000000 6 H 1.099125 2.461169 3.651981 2.136398 1.854801 7 H 2.135513 3.647663 2.456537 1.098788 2.507446 8 H 2.136392 3.651118 2.461668 1.099121 3.119823 9 C 2.808356 1.346213 2.444920 3.132017 2.722818 10 H 3.509195 2.128138 3.394631 3.942564 3.083382 11 C 3.131851 2.444916 1.346210 2.808587 3.318904 12 H 3.942150 3.394610 2.128138 3.509518 3.943846 13 H 3.786516 3.984026 1.097518 2.751523 4.405398 14 H 2.751398 1.097518 3.984047 3.786324 2.593196 15 H 2.399307 1.099414 2.692684 2.922601 2.949489 16 H 2.923335 2.692738 1.099413 2.399250 3.731682 6 7 8 9 10 6 H 0.000000 7 H 3.119812 0.000000 8 H 2.509713 1.854805 0.000000 9 C 3.371026 3.319624 3.869264 0.000000 10 H 4.127734 3.945083 4.806027 1.102897 0.000000 11 C 3.869345 2.723120 3.371468 1.436902 2.164125 12 H 4.805844 3.083849 4.128520 2.164119 2.412860 13 H 4.441576 2.592295 2.650849 3.441906 4.286691 14 H 2.649845 4.405941 4.440631 2.139167 2.483261 15 H 2.222559 3.731250 3.188343 2.151795 3.120707 16 H 3.189838 2.948855 2.222373 2.761368 3.842905 11 12 13 14 15 11 C 0.000000 12 H 1.102898 0.000000 13 H 2.139166 2.483264 0.000000 14 H 3.441904 4.286660 5.059968 0.000000 15 H 2.761357 3.842894 3.738137 1.851374 0.000000 16 H 2.151792 3.120703 1.851370 3.738219 2.084281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459924 3.5927473 2.3241259 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0327472933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000518 0.000000 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) = 0.963884872621E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=5.10D-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=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016653809 -0.000913735 0.006414759 2 6 0.014809883 0.006197120 -0.006128627 3 6 0.014809748 -0.006185731 -0.006123003 4 6 -0.016651683 0.000901071 0.006413744 5 1 -0.000166817 0.000038197 -0.000057818 6 1 -0.000390871 0.000073759 0.000222240 7 1 -0.000164521 -0.000038221 -0.000058699 8 1 -0.000392837 -0.000074163 0.000223066 9 6 0.000761426 0.001345698 -0.000283736 10 1 -0.000108991 -0.000216433 0.000298096 11 6 0.000762836 -0.001345523 -0.000284603 12 1 -0.000108967 0.000216219 0.000297628 13 1 0.001887293 -0.000625165 -0.000869288 14 1 0.001886773 0.000626400 -0.000869456 15 1 -0.000139338 0.000303868 0.000402573 16 1 -0.000140125 -0.000303361 0.000403124 ------------------------------------------------------------------- Cartesian Forces: Max 0.016653809 RMS 0.005092122 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 = 0.005664319 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 = 1.49618 # 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 -1.599238 0.667105 0.294275 2 6 0 0.468502 1.455761 -0.555868 3 6 0 0.469726 -1.455632 -0.555497 4 6 0 -1.598971 -0.668136 0.293682 5 1 0 -1.292580 1.253733 1.171124 6 1 0 -2.006336 1.255726 -0.539663 7 1 0 -1.292236 -1.255420 1.170068 8 1 0 -2.005684 -1.256173 -0.540852 9 6 0 1.226665 0.720269 0.275660 10 1 0 1.791435 1.204752 1.089996 11 6 0 1.227201 -0.719290 0.275901 12 1 0 1.792209 -1.203071 1.090490 13 1 0 0.345515 -2.537905 -0.422505 14 1 0 0.343516 2.537987 -0.423231 15 1 0 0.007259 1.045610 -1.465395 16 1 0 0.008345 -1.046145 -1.465253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.370711 0.000000 3 C 3.083624 2.911393 0.000000 4 C 1.335241 3.083362 2.370815 0.000000 5 H 1.098652 2.474819 3.664370 2.134798 0.000000 6 H 1.098934 2.482962 3.671866 2.135804 1.853710 7 H 2.134798 3.664635 2.474302 1.098654 2.509153 8 H 2.135797 3.671023 2.483476 1.098930 3.120738 9 C 2.826465 1.344320 2.449148 3.148367 2.726360 10 H 3.524046 2.126505 3.395910 3.954324 3.085471 11 C 3.148204 2.449144 1.344318 2.826691 3.323183 12 H 3.953913 3.395891 2.126505 3.524367 3.944403 13 H 3.816795 3.997784 1.097465 2.791054 4.427135 14 H 2.790934 1.097465 3.997802 3.816602 2.620703 15 H 2.412580 1.099186 2.701481 2.934494 2.946885 16 H 2.935215 2.701529 1.099185 2.412511 3.732603 6 7 8 9 10 6 H 0.000000 7 H 3.120732 0.000000 8 H 2.511900 1.853713 0.000000 9 C 3.376945 3.323879 3.875705 0.000000 10 H 4.132971 3.945616 4.809774 1.103101 0.000000 11 C 3.875770 2.726634 3.377406 1.439559 2.164035 12 H 4.809576 3.085916 4.133773 2.164030 2.407823 13 H 4.465038 2.619787 2.680481 3.446673 4.287869 14 H 2.679468 4.427666 4.464104 2.138341 2.482709 15 H 2.226139 3.732170 3.194515 2.150365 3.120678 16 H 3.195976 2.946222 2.225970 2.763204 3.843858 11 12 13 14 15 11 C 0.000000 12 H 1.103102 0.000000 13 H 2.138341 2.482712 0.000000 14 H 3.446671 4.287841 5.075892 0.000000 15 H 2.763194 3.843847 3.747481 1.851044 0.000000 16 H 2.150363 3.120676 1.851041 3.747553 2.091755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202990 3.5411686 2.2985803 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7470404550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000538 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938845640182E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014670760 -0.000554798 0.005556816 2 6 0.012841903 0.005297971 -0.005267462 3 6 0.012842281 -0.005288280 -0.005263104 4 6 -0.014669637 0.000543830 0.005556418 5 1 -0.000319420 0.000022392 0.000020402 6 1 -0.000550850 0.000053460 0.000256394 7 1 -0.000317609 -0.000022569 0.000019625 8 1 -0.000552511 -0.000053917 0.000257042 9 6 0.000850904 0.000909344 -0.000214058 10 1 -0.000019200 -0.000180190 0.000204132 11 6 0.000851912 -0.000908961 -0.000214966 12 1 -0.000019127 0.000180045 0.000203709 13 1 0.001883231 -0.000550532 -0.000839040 14 1 0.001882749 0.000551773 -0.000839274 15 1 -0.000016619 0.000343565 0.000281414 16 1 -0.000017248 -0.000343133 0.000281953 ------------------------------------------------------------------- Cartesian Forces: Max 0.014670760 RMS 0.004443866 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 = 0.000000822 at pt 34 Maximum DWI gradient std dev = 0.004648995 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74558 # 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 -1.616385 0.666371 0.300672 2 6 0 0.483449 1.461798 -0.561838 3 6 0 0.484673 -1.461658 -0.561462 4 6 0 -1.616117 -0.667416 0.300079 5 1 0 -1.297686 1.254372 1.172153 6 1 0 -2.015047 1.256574 -0.536002 7 1 0 -1.297317 -1.256063 1.171088 8 1 0 -2.014417 -1.257027 -0.537181 9 6 0 1.227736 0.721290 0.275384 10 1 0 1.791746 1.202373 1.092539 11 6 0 1.228274 -0.720310 0.275624 12 1 0 1.792521 -1.200693 1.093028 13 1 0 0.372770 -2.545966 -0.434359 14 1 0 0.370763 2.546066 -0.435090 15 1 0 0.006946 1.050281 -1.462588 16 1 0 0.008022 -1.050811 -1.462439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405396 0.000000 3 C 3.112271 2.923456 0.000000 4 C 1.333787 3.112013 2.405493 0.000000 5 H 1.098541 2.494432 3.682261 2.134286 0.000000 6 H 1.098770 2.507043 3.692971 2.135395 1.852675 7 H 2.134287 3.682516 2.493891 1.098543 2.510435 8 H 2.135389 3.692147 2.507572 1.098767 3.121322 9 C 2.844764 1.342854 2.453103 3.164904 2.732422 10 H 3.539733 2.125066 3.397237 3.967069 3.090895 11 C 3.164742 2.453100 1.342852 2.844988 3.329205 12 H 3.966661 3.397221 2.125066 3.540052 3.947529 13 H 3.849171 4.011318 1.097452 2.832671 4.451278 14 H 2.832553 1.097452 4.011334 3.848978 2.652438 15 H 2.427278 1.098978 2.711105 2.948188 2.947130 16 H 2.948894 2.711147 1.098977 2.427198 3.736284 6 7 8 9 10 6 H 0.000000 7 H 3.121320 0.000000 8 H 2.513601 1.852678 0.000000 9 C 3.385339 3.329881 3.884013 0.000000 10 H 4.140864 3.948720 4.815757 1.103309 0.000000 11 C 3.884061 2.732672 3.385817 1.441600 2.163692 12 H 4.815545 3.091320 4.141682 2.163687 2.403067 13 H 4.491248 2.651510 2.714885 3.451038 4.288934 14 H 2.713865 4.451796 4.490325 2.137518 2.481603 15 H 2.233735 3.735850 3.204053 2.149212 3.120468 16 H 3.205483 2.946439 2.233582 2.765514 3.845312 11 12 13 14 15 11 C 0.000000 12 H 1.103310 0.000000 13 H 2.137518 2.481605 0.000000 14 H 3.451036 4.288909 5.092032 0.000000 15 H 2.765505 3.845301 3.758201 1.850807 0.000000 16 H 2.149210 3.120466 1.850804 3.758264 2.101093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955708 3.4891744 2.2728772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4519395119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000547 0.000000 -0.000072 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916906134520E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-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=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012724490 -0.000345968 0.004713215 2 6 0.010967549 0.004409411 -0.004413324 3 6 0.010968223 -0.004401277 -0.004410015 4 6 -0.012724193 0.000336596 0.004713278 5 1 -0.000402410 0.000011781 0.000067322 6 1 -0.000628021 0.000036753 0.000261047 7 1 -0.000401032 -0.000012032 0.000066680 8 1 -0.000629409 -0.000037231 0.000261572 9 6 0.000904797 0.000605677 -0.000186116 10 1 0.000052156 -0.000146916 0.000125729 11 6 0.000905598 -0.000605163 -0.000187041 12 1 0.000052277 0.000146831 0.000125347 13 1 0.001779688 -0.000450781 -0.000770302 14 1 0.001779268 0.000451960 -0.000770536 15 1 0.000050246 0.000349740 0.000201318 16 1 0.000049752 -0.000349381 0.000201825 ------------------------------------------------------------------- Cartesian Forces: Max 0.012724490 RMS 0.003815677 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 = 0.004178278 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 = 1.99501 # 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 -1.633532 0.665814 0.306906 2 6 0 0.498143 1.467536 -0.567591 3 6 0 0.499369 -1.467385 -0.567211 4 6 0 -1.633265 -0.666871 0.306313 5 1 0 -1.304616 1.254848 1.173768 6 1 0 -2.025868 1.257208 -0.531734 7 1 0 -1.304226 -1.256545 1.172695 8 1 0 -2.025261 -1.257668 -0.532904 9 6 0 1.229070 0.722077 0.275103 10 1 0 1.793153 1.200133 1.094263 11 6 0 1.229609 -0.721097 0.275341 12 1 0 1.793931 -1.198454 1.094745 13 1 0 0.401905 -2.553850 -0.446666 14 1 0 0.399891 2.553969 -0.447401 15 1 0 0.007475 1.055628 -1.460291 16 1 0 0.008543 -1.056152 -1.460135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439579 0.000000 3 C 3.140683 2.934922 0.000000 4 C 1.332685 3.140430 2.439671 0.000000 5 H 1.098451 2.515453 3.700800 2.133891 0.000000 6 H 1.098632 2.533014 3.715036 2.135074 1.851742 7 H 2.133892 3.701046 2.514891 1.098453 2.511393 8 H 2.135068 3.714230 2.533557 1.098630 3.121665 9 C 2.863332 1.341676 2.456767 3.181684 2.740622 10 H 3.556347 2.123750 3.398533 3.980818 3.099272 11 C 3.181524 2.456764 1.341675 2.863554 3.336738 12 H 3.980413 3.398519 2.123750 3.556666 3.952965 13 H 3.882926 4.024355 1.097468 2.875689 4.477075 14 H 2.875573 1.097468 4.024368 3.882733 2.687238 15 H 2.442917 1.098789 2.721240 2.963093 2.949497 16 H 2.963783 2.721276 1.098788 2.442829 3.741998 6 7 8 9 10 6 H 0.000000 7 H 3.121666 0.000000 8 H 2.514876 1.851745 0.000000 9 C 3.395876 3.337395 3.893961 0.000000 10 H 4.151151 3.954134 4.823769 1.103518 0.000000 11 C 3.893994 2.740851 3.396372 1.443174 2.163178 12 H 4.823544 3.099682 4.151984 2.163174 2.398588 13 H 4.519456 2.686301 2.752936 3.454975 4.289805 14 H 2.751910 4.477582 4.518544 2.136674 2.480076 15 H 2.244401 3.741566 3.216115 2.148288 3.120140 16 H 3.217513 2.948781 2.244264 2.768182 3.847156 11 12 13 14 15 11 C 0.000000 12 H 1.103518 0.000000 13 H 2.136673 2.480077 0.000000 14 H 3.454973 4.289783 5.107819 0.000000 15 H 2.768173 3.847144 3.769793 1.850665 0.000000 16 H 2.148288 3.120139 1.850662 3.769848 2.111780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721871 3.4369706 2.2471321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1515104176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000542 0.000000 -0.000097 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897958991787E-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=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010939185 -0.000223529 0.003936716 2 6 0.009266723 0.003596266 -0.003630749 3 6 0.009267525 -0.003589497 -0.003628249 4 6 -0.010939514 0.000215577 0.003937052 5 1 -0.000433077 0.000004939 0.000089505 6 1 -0.000645706 0.000023690 0.000246647 7 1 -0.000432071 -0.000005214 0.000089002 8 1 -0.000646853 -0.000024163 0.000247079 9 6 0.000957621 0.000401533 -0.000182674 10 1 0.000104302 -0.000118462 0.000065788 11 6 0.000958351 -0.000400931 -0.000183582 12 1 0.000104461 0.000118429 0.000065445 13 1 0.001607363 -0.000344132 -0.000678281 14 1 0.001607009 0.000345203 -0.000678475 15 1 0.000081717 0.000332209 0.000152154 16 1 0.000081335 -0.000331917 0.000152621 ------------------------------------------------------------------- Cartesian Forces: Max 0.010939514 RMS 0.003242275 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 = 0.004261589 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24445 # 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 -1.650762 0.665371 0.312968 2 6 0 0.512617 1.472941 -0.573101 3 6 0 0.513845 -1.472780 -0.572717 4 6 0 -1.650496 -0.666441 0.312375 5 1 0 -1.313037 1.255202 1.175800 6 1 0 -2.038468 1.257656 -0.527049 7 1 0 -1.312628 -1.256906 1.174720 8 1 0 -2.037881 -1.258124 -0.528210 9 6 0 1.230750 0.722690 0.274779 10 1 0 1.795659 1.198023 1.095231 11 6 0 1.231289 -0.721708 0.275016 12 1 0 1.796440 -1.196344 1.095706 13 1 0 0.432118 -2.561317 -0.459084 14 1 0 0.430096 2.561455 -0.459823 15 1 0 0.008582 1.061406 -1.458285 16 1 0 0.009642 -1.061925 -1.458122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473357 0.000000 3 C 3.168856 2.945721 0.000000 4 C 1.331812 3.168608 2.473447 0.000000 5 H 1.098380 2.537534 3.719770 2.133563 0.000000 6 H 1.098520 2.560567 3.737869 2.134785 1.850933 7 H 2.133565 3.720008 2.536955 1.098381 2.512108 8 H 2.134778 3.737081 2.561125 1.098517 3.121836 9 C 2.882335 1.340705 2.460140 3.198855 2.750683 10 H 3.573999 2.122524 3.399748 3.995631 3.110265 11 C 3.198695 2.460138 1.340704 2.882557 3.345621 12 H 3.995230 3.399735 2.122523 3.574321 3.960471 13 H 3.917394 4.036672 1.097500 2.919415 4.503802 14 H 2.919300 1.097499 4.036683 3.917201 2.723981 15 H 2.459187 1.098619 2.731596 2.978797 2.953411 16 H 2.979472 2.731628 1.098619 2.459090 3.749146 6 7 8 9 10 6 H 0.000000 7 H 3.121840 0.000000 8 H 2.515781 1.850936 0.000000 9 C 3.408357 3.346261 3.905427 0.000000 10 H 4.163637 3.961621 4.833658 1.103723 0.000000 11 C 3.905445 2.750894 3.408869 1.444398 2.162552 12 H 4.833422 3.110662 4.164485 2.162549 2.394366 13 H 4.548953 2.723040 2.793561 3.458478 4.290428 14 H 2.792529 4.504298 4.548052 2.135824 2.478287 15 H 2.257460 3.748717 3.230057 2.147542 3.119736 16 H 3.231425 2.952672 2.257339 2.771083 3.849263 11 12 13 14 15 11 C 0.000000 12 H 1.103724 0.000000 13 H 2.135823 2.478286 0.000000 14 H 3.458477 4.290410 5.122773 0.000000 15 H 2.771073 3.849252 3.781786 1.850608 0.000000 16 H 2.147542 3.119736 1.850605 3.781833 2.123331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504049 3.3845691 2.2213650 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8481699632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000522 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881780393022E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.66D-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 -0.009362578 -0.000148888 0.003248355 2 6 0.007761821 0.002879244 -0.002940959 3 6 0.007762626 -0.002873653 -0.002939061 4 6 -0.009363341 0.000142159 0.003248806 5 1 -0.000429931 0.000000596 0.000094787 6 1 -0.000626626 0.000014090 0.000222391 7 1 -0.000429235 -0.000000871 0.000094411 8 1 -0.000627566 -0.000014538 0.000222745 9 6 0.001026549 0.000266703 -0.000194736 10 1 0.000138768 -0.000094987 0.000023338 11 6 0.001027285 -0.000266032 -0.000195590 12 1 0.000138957 0.000094997 0.000023032 13 1 0.001396537 -0.000244482 -0.000575643 14 1 0.001396247 0.000245422 -0.000575779 15 1 0.000095392 0.000300099 0.000121738 16 1 0.000095096 -0.000299862 0.000122164 ------------------------------------------------------------------- Cartesian Forces: Max 0.009363341 RMS 0.002736280 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 = 0.004765226 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 = 2.49390 # 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 -1.668179 0.665006 0.318845 2 6 0 0.526885 1.477975 -0.578339 3 6 0 0.528114 -1.477804 -0.577952 4 6 0 -1.667914 -0.666088 0.318254 5 1 0 -1.322706 1.255463 1.178104 6 1 0 -2.052628 1.257948 -0.522086 7 1 0 -1.322283 -1.257174 1.177017 8 1 0 -2.052061 -1.258426 -0.523239 9 6 0 1.232904 0.723172 0.274372 10 1 0 1.799254 1.196032 1.095528 11 6 0 1.233445 -0.722189 0.274607 12 1 0 1.800040 -1.194352 1.095996 13 1 0 0.462614 -2.568179 -0.471279 14 1 0 0.460585 2.568337 -0.472022 15 1 0 0.010161 1.067391 -1.456433 16 1 0 0.011214 -1.067905 -1.456262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506824 0.000000 3 C 3.196808 2.955779 0.000000 4 C 1.331095 3.196566 2.506912 0.000000 5 H 1.098324 2.560389 3.738985 2.133276 0.000000 6 H 1.098429 2.589491 3.761341 2.134500 1.850254 7 H 2.133279 3.739216 2.559797 1.098325 2.512637 8 H 2.134493 3.760571 2.590063 1.098427 3.121884 9 C 2.902007 1.339891 2.463225 3.216631 2.762464 10 H 3.592814 2.121378 3.400842 4.011596 3.123617 11 C 3.216472 2.463223 1.339889 2.902230 3.355789 12 H 4.011199 3.400832 2.121377 3.593139 3.969871 13 H 3.951970 4.048081 1.097537 2.963185 4.530791 14 H 2.963068 1.097537 4.048090 3.951778 2.761644 15 H 2.475955 1.098469 2.741901 2.995063 2.958495 16 H 2.995722 2.741928 1.098468 2.475851 3.757294 6 7 8 9 10 6 H 0.000000 7 H 3.121889 0.000000 8 H 2.516374 1.850256 0.000000 9 C 3.422725 3.356414 3.918406 0.000000 10 H 4.178217 3.971001 4.845348 1.103923 0.000000 11 C 3.918410 2.762661 3.423253 1.445361 2.161856 12 H 4.845102 3.124005 4.179080 2.161853 2.390385 13 H 4.579112 2.760701 2.835798 3.461551 4.290778 14 H 2.834759 4.531277 4.578222 2.134997 2.476382 15 H 2.272535 3.756870 3.245464 2.146922 3.119280 16 H 3.246801 2.957735 2.272429 2.774090 3.851510 11 12 13 14 15 11 C 0.000000 12 H 1.103923 0.000000 13 H 2.134996 2.476380 0.000000 14 H 3.461550 4.290763 5.136516 0.000000 15 H 2.774081 3.851499 3.793760 1.850618 0.000000 16 H 2.146923 3.119280 1.850615 3.793799 2.135296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304336 3.3318565 2.1955381 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5431339918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000482 0.000000 -0.000114 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868088368035E-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=6.34D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.11D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008001684 -0.000100955 0.002651917 2 6 0.006449360 0.002259025 -0.002344895 3 6 0.006450093 -0.002254440 -0.002343439 4 6 -0.008002718 0.000095263 0.002652370 5 1 -0.000407734 -0.000002119 0.000089822 6 1 -0.000587844 0.000007542 0.000194601 7 1 -0.000407287 0.000001856 0.000089550 8 1 -0.000588604 -0.000007950 0.000194886 9 6 0.001114683 0.000177592 -0.000216294 10 1 0.000158770 -0.000075730 -0.000004657 11 6 0.001115459 -0.000176853 -0.000217067 12 1 0.000158981 0.000075775 -0.000004932 13 1 0.001172738 -0.000160531 -0.000471888 14 1 0.001172506 0.000161331 -0.000471965 15 1 0.000101757 0.000260212 0.000100800 16 1 0.000101524 -0.000260019 0.000101189 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002718 RMS 0.002299351 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 = 0.005449145 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 = 2.74335 # 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 -1.685893 0.664696 0.324523 2 6 0 0.540931 1.482590 -0.583264 3 6 0 0.542161 -1.482408 -0.582874 4 6 0 -1.685631 -0.665791 0.323932 5 1 0 -1.333466 1.255651 1.180554 6 1 0 -2.068228 1.258112 -0.516945 7 1 0 -1.333032 -1.257371 1.179461 8 1 0 -2.067682 -1.258600 -0.518089 9 6 0 1.235701 0.723555 0.273835 10 1 0 1.803937 1.194164 1.095238 11 6 0 1.236244 -0.722570 0.274069 12 1 0 1.804729 -1.192483 1.095698 13 1 0 0.492628 -2.574298 -0.482925 14 1 0 0.490591 2.574474 -0.483671 15 1 0 0.012219 1.073364 -1.454666 16 1 0 0.013264 -1.073873 -1.454487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.540033 0.000000 3 C 3.224539 2.964998 0.000000 4 C 1.330487 3.224302 2.540122 0.000000 5 H 1.098281 2.583780 3.758274 2.133017 0.000000 6 H 1.098358 2.619637 3.785357 2.134211 1.849698 7 H 2.133020 3.758500 2.583179 1.098282 2.513023 8 H 2.134204 3.784604 2.620223 1.098356 3.121846 9 C 2.922626 1.339201 2.466013 3.235270 2.775947 10 H 3.612928 2.120317 3.401790 4.028825 3.139165 11 C 3.235110 2.466011 1.339200 2.922852 3.367266 12 H 4.028432 3.401781 2.120316 3.613259 3.981059 13 H 3.986102 4.058415 1.097573 3.006365 4.557444 14 H 3.006245 1.097572 4.058423 3.985910 2.799307 15 H 2.493212 1.098336 2.751878 3.011772 2.964537 16 H 3.012413 2.751901 1.098336 2.493101 3.766139 6 7 8 9 10 6 H 0.000000 7 H 3.121852 0.000000 8 H 2.516713 1.849700 0.000000 9 C 3.439045 3.367879 3.932991 0.000000 10 H 4.194864 3.982172 4.858838 1.104114 0.000000 11 C 3.932981 2.776135 3.439588 1.446124 2.161125 12 H 4.858583 3.139549 4.195741 2.161123 2.386648 13 H 4.609393 2.798368 2.878799 3.464199 4.290855 14 H 2.877754 4.557921 4.608514 2.134223 2.474487 15 H 2.289479 3.765721 3.262089 2.146390 3.118790 16 H 3.263395 2.963759 2.289389 2.777084 3.853777 11 12 13 14 15 11 C 0.000000 12 H 1.104114 0.000000 13 H 2.134221 2.474484 0.000000 14 H 3.464198 4.290843 5.148772 0.000000 15 H 2.777074 3.853766 3.805327 1.850676 0.000000 16 H 2.146392 3.118791 1.850674 3.805360 2.147238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124856 3.2786733 2.1695922 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2369639294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000424 0.000000 -0.000107 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856574990172E-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=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.18D-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 -0.006844225 -0.000068668 0.002142995 2 6 0.005317136 0.001730477 -0.001836451 3 6 0.005317751 -0.001726748 -0.001835324 4 6 -0.006845406 0.000063844 0.002143381 5 1 -0.000376493 -0.000003742 0.000079344 6 1 -0.000540338 0.000003415 0.000166939 7 1 -0.000376237 0.000003495 0.000079154 8 1 -0.000540945 -0.000003777 0.000167161 9 6 0.001215337 0.000117627 -0.000241612 10 1 0.000168576 -0.000059699 -0.000022111 11 6 0.001216151 -0.000116817 -0.000242293 12 1 0.000168801 0.000059771 -0.000022356 13 1 0.000955339 -0.000096284 -0.000373936 14 1 0.000955154 0.000096950 -0.000373966 15 1 0.000104792 0.000217145 0.000084361 16 1 0.000104606 -0.000216988 0.000084715 ------------------------------------------------------------------- Cartesian Forces: Max 0.006845406 RMS 0.001928523 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 = 0.006077323 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99278 # 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 -1.704000 0.664428 0.329967 2 6 0 0.554698 1.486723 -0.587816 3 6 0 0.555930 -1.486531 -0.587423 4 6 0 -1.703742 -0.665535 0.329378 5 1 0 -1.345217 1.255784 1.183036 6 1 0 -2.085201 1.258177 -0.511707 7 1 0 -1.344776 -1.257512 1.181939 8 1 0 -2.084674 -1.258677 -0.512845 9 6 0 1.239329 0.723860 0.273123 10 1 0 1.809743 1.192438 1.094416 11 6 0 1.239874 -0.722873 0.273355 12 1 0 1.810543 -1.190754 1.094869 13 1 0 0.521446 -2.579582 -0.493717 14 1 0 0.519400 2.579778 -0.494464 15 1 0 0.014795 1.079101 -1.452940 16 1 0 0.015832 -1.079605 -1.452752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.572977 0.000000 3 C 3.252002 2.973254 0.000000 4 C 1.329964 3.251770 2.573067 0.000000 5 H 1.098250 2.607476 3.777457 2.132777 0.000000 6 H 1.098302 2.650867 3.809821 2.133918 1.849253 7 H 2.132781 3.777679 2.606871 1.098251 2.513296 8 H 2.133911 3.809085 2.651466 1.098301 3.121750 9 C 2.944477 1.338616 2.468482 3.255034 2.791194 10 H 3.634497 2.119351 3.402574 4.047459 3.156841 11 C 3.254874 2.468480 1.338615 2.944707 3.380133 12 H 4.047072 3.402566 2.119350 3.634835 3.994014 13 H 4.019287 4.067530 1.097602 3.048363 4.583227 14 H 3.048238 1.097602 4.067535 4.019096 2.836153 15 H 2.510969 1.098222 2.761235 3.028825 2.971400 16 H 3.029449 2.761254 1.098221 2.510851 3.775430 6 7 8 9 10 6 H 0.000000 7 H 3.121756 0.000000 8 H 2.516854 1.849255 0.000000 9 C 3.457449 3.380736 3.949328 0.000000 10 H 4.213615 3.995111 4.874191 1.104292 0.000000 11 C 3.949305 2.791376 3.458008 1.446733 2.160396 12 H 4.873928 3.157226 4.214508 2.160394 2.383193 13 H 4.639324 2.835221 2.921818 3.466429 4.290690 14 H 2.920766 4.583696 4.638456 2.133522 2.472698 15 H 2.308240 3.775021 3.279749 2.145920 3.118286 16 H 3.281026 2.970606 2.308164 2.779941 3.855952 11 12 13 14 15 11 C 0.000000 12 H 1.104292 0.000000 13 H 2.133520 2.472695 0.000000 14 H 3.466429 4.290681 5.159361 0.000000 15 H 2.779932 3.855942 3.816120 1.850765 0.000000 16 H 2.145922 3.118287 1.850764 3.816146 2.158706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0967941 3.2248964 2.1434793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9301043617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.846925316619E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.04D-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 -0.005870271 -0.000046189 0.001714062 2 6 0.004351697 0.001288642 -0.001408189 3 6 0.004352173 -0.001285636 -0.001407303 4 6 -0.005871498 0.000042088 0.001714345 5 1 -0.000342305 -0.000004598 0.000066408 6 1 -0.000490608 0.000001006 0.000141264 7 1 -0.000342190 0.000004363 0.000066277 8 1 -0.000491089 -0.000001320 0.000141431 9 6 0.001316595 0.000076128 -0.000265196 10 1 0.000172556 -0.000046142 -0.000032906 11 6 0.001317434 -0.000075244 -0.000265789 12 1 0.000172788 0.000046235 -0.000033128 13 1 0.000757871 -0.000051943 -0.000286761 14 1 0.000757718 0.000052484 -0.000286755 15 1 0.000104643 0.000174179 0.000070960 16 1 0.000104485 -0.000174054 0.000071281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005871498 RMS 0.001619122 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 = 0.006457591 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 = 3.24219 # 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 -1.722557 0.664194 0.335130 2 6 0 0.568095 1.490312 -0.591916 3 6 0 0.569328 -1.490111 -0.591520 4 6 0 -1.722303 -0.665314 0.334541 5 1 0 -1.357878 1.255873 1.185442 6 1 0 -2.103485 1.258168 -0.506455 7 1 0 -1.357433 -1.257612 1.184341 8 1 0 -2.102977 -1.258679 -0.507587 9 6 0 1.243973 0.724105 0.272195 10 1 0 1.816766 1.190886 1.093073 11 6 0 1.244521 -0.723114 0.272425 12 1 0 1.817575 -1.189198 1.093517 13 1 0 0.548445 -2.583993 -0.503400 14 1 0 0.546391 2.584205 -0.504147 15 1 0 0.017876 1.084371 -1.451190 16 1 0 0.018905 -1.084870 -1.450993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605565 0.000000 3 C 3.279093 2.980423 0.000000 4 C 1.329508 3.278867 2.605658 0.000000 5 H 1.098228 2.631223 3.796333 2.132557 0.000000 6 H 1.098261 2.683008 3.834606 2.133626 1.848905 7 H 2.132560 3.796555 2.630617 1.098229 2.513485 8 H 2.133620 3.833886 2.683620 1.098260 3.121617 9 C 2.967802 1.338123 2.470607 3.276151 2.808278 10 H 3.657689 2.118495 3.403189 4.067660 3.176652 11 C 3.275990 2.470606 1.338122 2.968037 3.394477 12 H 4.067278 3.403184 2.118494 3.658037 4.008781 13 H 4.051086 4.075313 1.097624 3.088652 4.607692 14 H 3.088520 1.097623 4.075317 4.050895 2.871484 15 H 2.529149 1.098126 2.769674 3.046056 2.978916 16 H 3.046662 2.769690 1.098126 2.529024 3.784891 6 7 8 9 10 6 H 0.000000 7 H 3.121624 0.000000 8 H 2.516848 1.848907 0.000000 9 C 3.478074 3.395073 3.967564 0.000000 10 H 4.234547 4.009864 4.891509 1.104453 0.000000 11 C 3.967528 2.808459 3.478648 1.447219 2.159705 12 H 4.891240 3.177043 4.235456 2.159703 2.380085 13 H 4.668505 2.870562 2.964205 3.468258 4.290346 14 H 2.963145 4.608155 4.667646 2.132909 2.471093 15 H 2.328713 3.784492 3.298225 2.145498 3.117791 16 H 3.299473 2.978108 2.328649 2.782545 3.857932 11 12 13 14 15 11 C 0.000000 12 H 1.104453 0.000000 13 H 2.132907 2.471090 0.000000 14 H 3.468258 4.290340 5.168198 0.000000 15 H 2.782537 3.857923 3.825795 1.850870 0.000000 16 H 2.145500 3.117792 1.850868 3.825816 2.169242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0835958 3.1705198 2.1171916 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6233201152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.838830605876E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.47D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005058101 -0.000030289 0.001356954 2 6 0.003540484 0.000929618 -0.001052806 3 6 0.003540826 -0.000927216 -0.001052105 4 6 -0.005059305 0.000026783 0.001357121 5 1 -0.000308569 -0.000004911 0.000052885 6 1 -0.000442415 -0.000000320 0.000118462 7 1 -0.000308552 0.000004688 0.000052796 8 1 -0.000442795 0.000000052 0.000118582 9 6 0.001405650 0.000046753 -0.000283109 10 1 0.000174197 -0.000034721 -0.000040251 11 6 0.001406491 -0.000045799 -0.000283628 12 1 0.000174429 0.000034829 -0.000040452 13 1 0.000588675 -0.000024780 -0.000213475 14 1 0.000588546 0.000025214 -0.000213448 15 1 0.000100289 0.000134061 0.000061091 16 1 0.000100148 -0.000133965 0.000061384 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059305 RMS 0.001365708 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 = 0.006477761 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49157 # 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 -1.741566 0.663989 0.339948 2 6 0 0.580998 1.493310 -0.595477 3 6 0 0.582233 -1.493101 -0.595078 4 6 0 -1.741317 -0.665122 0.339360 5 1 0 -1.371349 1.255932 1.187661 6 1 0 -2.122987 1.258105 -0.501274 7 1 0 -1.370903 -1.257681 1.186556 8 1 0 -2.122496 -1.258628 -0.502401 9 6 0 1.249778 0.724300 0.271023 10 1 0 1.825150 1.189544 1.091158 11 6 0 1.250329 -0.723306 0.271251 12 1 0 1.825971 -1.187851 1.091594 13 1 0 0.573167 -2.587539 -0.511805 14 1 0 0.571105 2.587767 -0.512552 15 1 0 0.021338 1.088971 -1.449292 16 1 0 0.022358 -1.089465 -1.449085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637630 0.000000 3 C 3.305654 2.986411 0.000000 4 C 1.329111 3.305434 2.637727 0.000000 5 H 1.098214 2.654729 3.814685 2.132355 0.000000 6 H 1.098231 2.715830 3.859553 2.133340 1.848639 7 H 2.132359 3.814906 2.654125 1.098214 2.513614 8 H 2.133334 3.858848 2.716454 1.098230 3.121465 9 C 2.992745 1.337709 2.472370 3.298758 2.827218 10 H 3.682660 2.117764 3.403648 4.089581 3.198645 11 C 3.298597 2.472369 1.337708 2.992987 3.410335 12 H 4.089205 3.403643 2.117764 3.683021 4.025439 13 H 4.081164 4.081714 1.097639 3.126820 4.630507 14 H 3.126680 1.097638 4.081717 4.080972 2.904761 15 H 2.547512 1.098049 2.776937 3.063180 2.986800 16 H 3.063767 2.776951 1.098048 2.547381 3.794171 6 7 8 9 10 6 H 0.000000 7 H 3.121471 0.000000 8 H 2.516734 1.848640 0.000000 9 C 3.500990 3.410926 3.987784 0.000000 10 H 4.257738 4.026508 4.910895 1.104593 0.000000 11 C 3.987737 2.827401 3.501579 1.447606 2.159088 12 H 4.910621 3.199046 4.258664 2.159087 2.377394 13 H 4.696630 2.903852 3.005444 3.469711 4.289907 14 H 3.004374 4.630965 4.695780 2.132392 2.469726 15 H 2.350633 3.793786 3.317205 2.145119 3.117329 16 H 3.318424 2.985980 2.350580 2.784794 3.859634 11 12 13 14 15 11 C 0.000000 12 H 1.104594 0.000000 13 H 2.132390 2.469723 0.000000 14 H 3.469711 4.289902 5.175306 0.000000 15 H 2.784787 3.859627 3.834074 1.850977 0.000000 16 H 2.145121 3.117330 1.850976 3.834091 2.178437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730814 3.1157107 2.0907778 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3179214994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.832000230281E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.42D-08 Max=5.60D-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 -0.004386693 -0.000019015 0.001063770 2 6 0.002871232 0.000649015 -0.000762848 3 6 0.002871454 -0.000647104 -0.000762282 4 6 -0.004387831 0.000015998 0.001063827 5 1 -0.000276980 -0.000004875 0.000039868 6 1 -0.000397968 -0.000001039 0.000098931 7 1 -0.000277023 0.000004664 0.000039804 8 1 -0.000398268 0.000000813 0.000099013 9 6 0.001472457 0.000026010 -0.000294098 10 1 0.000175475 -0.000025413 -0.000046290 11 6 0.001473281 -0.000024999 -0.000294557 12 1 0.000175704 0.000025535 -0.000046475 13 1 0.000451329 -0.000010250 -0.000155148 14 1 0.000451214 0.000010594 -0.000155112 15 1 0.000091375 0.000099178 0.000055665 16 1 0.000091244 -0.000099110 0.000055933 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387831 RMS 0.001162113 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 = 0.006157019 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 = 3.74093 # 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 -1.760965 0.663808 0.344355 2 6 0 0.593281 1.495710 -0.598416 3 6 0 0.594517 -1.495492 -0.598014 4 6 0 -1.760721 -0.664954 0.343767 5 1 0 -1.385486 1.255970 1.189586 6 1 0 -2.143573 1.258006 -0.496244 7 1 0 -1.385041 -1.257731 1.188478 8 1 0 -2.143098 -1.258540 -0.497368 9 6 0 1.256812 0.724457 0.269593 10 1 0 1.835058 1.188434 1.088582 11 6 0 1.257367 -0.723458 0.269819 12 1 0 1.835891 -1.186734 1.089008 13 1 0 0.595379 -2.590284 -0.518868 14 1 0 0.593309 2.590527 -0.519615 15 1 0 0.024931 1.092769 -1.447061 16 1 0 0.025941 -1.093258 -1.446844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.668961 0.000000 3 C 3.331506 2.991203 0.000000 4 C 1.328763 3.331292 2.669062 0.000000 5 H 1.098206 2.677676 3.832293 2.132173 0.000000 6 H 1.098210 2.749056 3.884488 2.133066 1.848438 7 H 2.132177 3.832518 2.677076 1.098206 2.513702 8 H 2.133061 3.883797 2.749693 1.098209 3.121306 9 C 3.019312 1.337365 2.473773 3.322870 2.847917 10 H 3.709513 2.117165 3.403969 4.113323 3.222835 11 C 3.322709 2.473772 1.337364 3.019561 3.427649 12 H 4.112954 3.403966 2.117165 3.709887 4.044032 13 H 4.109334 4.086769 1.097649 3.162632 4.651485 14 H 3.162482 1.097649 4.086771 4.109142 2.935650 15 H 2.565658 1.097990 2.782877 3.079807 2.994632 16 H 3.080375 2.782887 1.097990 2.565519 3.802862 6 7 8 9 10 6 H 0.000000 7 H 3.121313 0.000000 8 H 2.516547 1.848439 0.000000 9 C 3.526158 3.428236 4.009974 0.000000 10 H 4.283225 4.045089 4.932408 1.104711 0.000000 11 C 4.009918 2.848105 3.526762 1.447914 2.158571 12 H 4.932130 3.223250 4.284169 2.158570 2.375168 13 H 4.723527 2.934756 3.045203 3.470832 4.289453 14 H 3.044122 4.651940 4.722683 2.131972 2.468623 15 H 2.373555 3.802491 3.336304 2.144781 3.116921 16 H 3.337495 2.993801 2.373511 2.786626 3.861011 11 12 13 14 15 11 C 0.000000 12 H 1.104711 0.000000 13 H 2.131970 2.468621 0.000000 14 H 3.470832 4.289450 5.180812 0.000000 15 H 2.786621 3.861005 3.840811 1.851078 0.000000 16 H 2.144783 3.116922 1.851077 3.840824 2.186027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653296 3.0608104 2.0643391 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0156780275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= 0.000041 0.000000 -0.000023 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826173318819E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=5.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003836246 -0.000011051 0.000826815 2 6 0.002330403 0.000439880 -0.000530070 3 6 0.002330530 -0.000438359 -0.000529601 4 6 -0.003837289 0.000008429 0.000826773 5 1 -0.000248225 -0.000004672 0.000027923 6 1 -0.000358515 -0.000001466 0.000082796 7 1 -0.000248301 0.000004472 0.000027873 8 1 -0.000358754 0.000001275 0.000082847 9 6 0.001511996 0.000012047 -0.000299518 10 1 0.000176880 -0.000018280 -0.000052129 11 6 0.001512790 -0.000011002 -0.000299932 12 1 0.000177097 0.000018411 -0.000052301 13 1 0.000345095 -0.000003480 -0.000110828 14 1 0.000344992 0.000003751 -0.000110791 15 1 0.000078833 0.000071184 0.000054949 16 1 0.000078712 -0.000071141 0.000055194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837289 RMS 0.001001340 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 = 0.005653926 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 = 3.99028 # 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 -1.780647 0.663650 0.348296 2 6 0 0.604845 1.497553 -0.600672 3 6 0 0.606081 -1.497328 -0.600268 4 6 0 -1.780409 -0.664809 0.347708 5 1 0 -1.400097 1.255996 1.191123 6 1 0 -2.165078 1.257883 -0.491428 7 1 0 -1.399656 -1.257770 1.190011 8 1 0 -2.164619 -1.258429 -0.492550 9 6 0 1.265053 0.724582 0.267905 10 1 0 1.846608 1.187556 1.085245 11 6 0 1.265613 -0.723578 0.268128 12 1 0 1.847456 -1.185848 1.085661 13 1 0 0.615094 -2.592338 -0.524620 14 1 0 0.613016 2.592593 -0.525366 15 1 0 0.028333 1.095742 -1.444281 16 1 0 0.029331 -1.096229 -1.444053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699353 0.000000 3 C 3.356497 2.994881 0.000000 4 C 1.328459 3.356288 2.699459 0.000000 5 H 1.098203 2.699754 3.848977 2.132013 0.000000 6 H 1.098197 2.782418 3.909265 2.132806 1.848290 7 H 2.132017 3.849205 2.699161 1.098203 2.513767 8 H 2.132802 3.908588 2.783066 1.098196 3.121151 9 C 3.047371 1.337081 2.474844 3.348375 2.870149 10 H 3.738255 2.116694 3.404183 4.138897 3.249152 11 C 3.348213 2.474843 1.337080 3.047628 3.446250 12 H 4.138536 3.404181 2.116693 3.738644 4.064520 13 H 4.135579 4.090611 1.097658 3.196053 4.670593 14 H 3.195893 1.097657 4.090613 4.135385 2.964025 15 H 2.583108 1.097950 2.787501 3.095531 3.001907 16 H 3.096080 2.787510 1.097950 2.582961 3.810561 6 7 8 9 10 6 H 0.000000 7 H 3.121157 0.000000 8 H 2.516312 1.848291 0.000000 9 C 3.553420 3.446836 4.034015 0.000000 10 H 4.310971 4.065566 4.956029 1.104806 0.000000 11 C 4.033950 2.870347 3.554038 1.448160 2.158163 12 H 4.955750 3.249584 4.311933 2.158162 2.373404 13 H 4.749174 2.963148 3.083366 3.471672 4.289043 14 H 3.082273 4.671046 4.748337 2.131642 2.467782 15 H 2.396929 3.810206 3.355138 2.144485 3.116578 16 H 3.356302 3.001065 2.396891 2.788039 3.862061 11 12 13 14 15 11 C 0.000000 12 H 1.104806 0.000000 13 H 2.131640 2.467779 0.000000 14 H 3.471672 4.289041 5.184932 0.000000 15 H 2.788034 3.862056 3.846038 1.851168 0.000000 16 H 2.144487 3.116579 1.851167 3.846048 2.191971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602618 3.0062692 2.0380043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7184583145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.821128075472E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.87D-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 -0.003387904 -0.000005413 0.000638259 2 6 0.001901989 0.000291746 -0.000345428 3 6 0.001902047 -0.000290526 -0.000345026 4 6 -0.003388835 0.000003110 0.000638134 5 1 -0.000222456 -0.000004453 0.000017248 6 1 -0.000324576 -0.000001786 0.000069962 7 1 -0.000222548 0.000004264 0.000017205 8 1 -0.000324767 0.000001624 0.000069989 9 6 0.001524662 0.000003715 -0.000302004 10 1 0.000177964 -0.000013264 -0.000058133 11 6 0.001525409 -0.000002657 -0.000302378 12 1 0.000178166 0.000013403 -0.000058296 13 1 0.000266010 -0.000000644 -0.000078151 14 1 0.000265917 0.000000858 -0.000078116 15 1 0.000064517 0.000050550 0.000058255 16 1 0.000064404 -0.000050527 0.000058482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388835 RMS 0.000875819 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 = 0.005184440 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 = 4.23963 # 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 -1.800487 0.663511 0.351743 2 6 0 0.615636 1.498925 -0.602217 3 6 0 0.616873 -1.498693 -0.601810 4 6 0 -1.800253 -0.664683 0.351154 5 1 0 -1.414959 1.256016 1.192194 6 1 0 -2.187341 1.257746 -0.486856 7 1 0 -1.414524 -1.257803 1.191079 8 1 0 -2.186897 -1.258304 -0.487977 9 6 0 1.274403 0.724684 0.265964 10 1 0 1.859835 1.186883 1.081072 11 6 0 1.274967 -0.723673 0.266185 12 1 0 1.860699 -1.185166 1.081479 13 1 0 0.632521 -2.593838 -0.529148 14 1 0 0.630434 2.594104 -0.529893 15 1 0 0.031231 1.097979 -1.440758 16 1 0 0.032218 -1.098463 -1.440520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728664 0.000000 3 C 3.380535 2.997618 0.000000 4 C 1.328194 3.380332 2.728775 0.000000 5 H 1.098203 2.720705 3.864610 2.131873 0.000000 6 H 1.098190 2.815698 3.933800 2.132565 1.848184 7 H 2.131877 3.864843 2.720120 1.098204 2.513819 8 H 2.132561 3.933135 2.816357 1.098189 3.121004 9 C 3.076694 1.336847 2.475638 3.375072 2.893594 10 H 3.768792 2.116333 3.404316 4.166213 3.277409 11 C 3.374909 2.475638 1.336847 3.076959 3.465885 12 H 4.165861 3.404315 2.116333 3.769197 4.086754 13 H 4.160026 4.093450 1.097664 3.227221 4.687917 14 H 3.227050 1.097664 4.093451 4.159830 2.989933 15 H 2.599425 1.097924 2.790971 3.110027 3.008136 16 H 3.110556 2.790977 1.097925 2.599271 3.816945 6 7 8 9 10 6 H 0.000000 7 H 3.121009 0.000000 8 H 2.516050 1.848185 0.000000 9 C 3.582536 3.466471 4.059712 0.000000 10 H 4.340859 4.087789 4.981656 1.104881 0.000000 11 C 4.059639 2.893801 3.583168 1.448357 2.157854 12 H 4.981377 3.277861 4.341839 2.157854 2.372049 13 H 4.773689 2.989074 3.120010 3.472291 4.288702 14 H 3.118904 4.688367 4.772857 2.131388 2.467166 15 H 2.420231 3.816606 3.373419 2.144231 3.116301 16 H 3.374557 3.007284 2.420197 2.789081 3.862825 11 12 13 14 15 11 C 0.000000 12 H 1.104881 0.000000 13 H 2.131387 2.467164 0.000000 14 H 3.472291 4.288700 5.187943 0.000000 15 H 2.789077 3.862821 3.849948 1.851246 0.000000 16 H 2.144233 3.116302 1.851245 3.849955 2.196443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576484 2.9525446 2.0118985 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4278182267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.816685922588E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-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 -0.003023723 -0.000001351 0.000490078 2 6 0.001567778 0.000191579 -0.000199849 3 6 0.001567785 -0.000190586 -0.000199490 4 6 -0.003024537 -0.000000695 0.000489885 5 1 -0.000199562 -0.000004330 0.000007799 6 1 -0.000296086 -0.000002107 0.000060165 7 1 -0.000199656 0.000004154 0.000007757 8 1 -0.000296239 0.000001968 0.000060174 9 6 0.001514829 -0.000000041 -0.000303830 10 1 0.000178055 -0.000010120 -0.000064287 11 6 0.001515526 0.000001091 -0.000304170 12 1 0.000178238 0.000010263 -0.000064444 13 1 0.000208518 0.000000513 -0.000054292 14 1 0.000208433 -0.000000342 -0.000054260 15 1 0.000050372 0.000036567 0.000064276 16 1 0.000050270 -0.000036560 0.000064489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024537 RMS 0.000778075 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 = 0.004919453 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48899 # 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 -1.820366 0.663388 0.354694 2 6 0 0.625654 1.499935 -0.603055 3 6 0 0.626891 -1.499697 -0.602645 4 6 0 -1.820138 -0.664574 0.354104 5 1 0 -1.429849 1.256031 1.192746 6 1 0 -2.210229 1.257604 -0.482521 7 1 0 -1.429420 -1.257833 1.191626 8 1 0 -2.209798 -1.258174 -0.483643 9 6 0 1.284712 0.724767 0.263781 10 1 0 1.874678 1.186373 1.076033 11 6 0 1.285280 -0.723748 0.264000 12 1 0 1.875557 -1.184645 1.076430 13 1 0 0.647971 -2.594925 -0.532566 14 1 0 0.645877 2.595201 -0.533310 15 1 0 0.033394 1.099634 -1.436360 16 1 0 0.034368 -1.100116 -1.436110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756829 0.000000 3 C 3.403601 2.999632 0.000000 4 C 1.327963 3.403403 2.756945 0.000000 5 H 1.098207 2.740343 3.879129 2.131753 0.000000 6 H 1.098187 2.848770 3.958079 2.132342 1.848111 7 H 2.131756 3.879367 2.739767 1.098207 2.513864 8 H 2.132338 3.957425 2.849439 1.098187 3.120869 9 C 3.107014 1.336655 2.476219 3.402722 2.917885 10 H 3.800946 2.116062 3.404394 4.195098 3.307321 11 C 3.402559 2.476219 1.336654 3.107288 3.486262 12 H 4.194756 3.404393 2.116061 3.801367 4.110491 13 H 4.182885 4.095528 1.097671 3.256378 4.703605 14 H 3.256194 1.097670 4.095528 4.182686 3.013516 15 H 2.614308 1.097912 2.793535 3.123102 3.012928 16 H 3.123614 2.793540 1.097912 2.614145 3.821811 6 7 8 9 10 6 H 0.000000 7 H 3.120874 0.000000 8 H 2.515778 1.848111 0.000000 9 C 3.613239 3.486847 4.086844 0.000000 10 H 4.372714 4.111516 5.009125 1.104941 0.000000 11 C 4.086764 2.918104 3.613883 1.448516 2.157626 12 H 5.008848 3.307794 4.373712 2.157626 2.371017 13 H 4.797270 3.012674 3.155335 3.472746 4.288428 14 H 3.154217 4.704054 4.796440 2.131194 2.466725 15 H 2.443073 3.821489 3.390993 2.144015 3.116082 16 H 3.392108 3.012066 2.443042 2.789836 3.863371 11 12 13 14 15 11 C 0.000000 12 H 1.104941 0.000000 13 H 2.131193 2.466724 0.000000 14 H 3.472746 4.288427 5.190126 0.000000 15 H 2.789833 3.863367 3.852832 1.851312 0.000000 16 H 2.144017 3.116084 1.851311 3.852838 2.199750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571674 2.9000159 1.9861219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1447753149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.812709614623E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.26D-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 -0.002727165 0.000001704 0.000374428 2 6 0.001309049 0.000126035 -0.000085162 3 6 0.001309022 -0.000125210 -0.000084832 4 6 -0.002727860 -0.000003545 0.000374180 5 1 -0.000179299 -0.000004371 -0.000000611 6 1 -0.000272550 -0.000002495 0.000053046 7 1 -0.000179388 0.000004206 -0.000000653 8 1 -0.000272672 0.000002371 0.000053040 9 6 0.001488558 -0.000000363 -0.000306082 10 1 0.000176728 -0.000008455 -0.000070428 11 6 0.001489197 0.000001387 -0.000306388 12 1 0.000176890 0.000008601 -0.000070580 13 1 0.000167029 0.000001012 -0.000036748 14 1 0.000166954 -0.000000873 -0.000036720 15 1 0.000037799 0.000027802 0.000071654 16 1 0.000037710 -0.000027807 0.000071856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727860 RMS 0.000701450 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 = 0.005073307 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 = 4.73837 # 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 -1.840192 0.663281 0.357170 2 6 0 0.634938 1.500689 -0.603215 3 6 0 0.636175 -1.500444 -0.602802 4 6 0 -1.839969 -0.664480 0.356577 5 1 0 -1.444559 1.256044 1.192740 6 1 0 -2.233651 1.257463 -0.478387 7 1 0 -1.444136 -1.257860 1.191616 8 1 0 -2.233232 -1.258044 -0.479511 9 6 0 1.295818 0.724835 0.261370 10 1 0 1.891000 1.185980 1.070138 11 6 0 1.296392 -0.723809 0.261587 12 1 0 1.891896 -1.184240 1.070524 13 1 0 0.661775 -2.595724 -0.534989 14 1 0 0.659673 2.596009 -0.535731 15 1 0 0.034694 1.100875 -1.431020 16 1 0 0.035656 -1.101356 -1.430759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.783857 0.000000 3 C 3.425733 3.001133 0.000000 4 C 1.327760 3.425540 2.783978 0.000000 5 H 1.098213 2.758553 3.892513 2.131649 0.000000 6 H 1.098188 2.881588 3.982140 2.132139 1.848062 7 H 2.131652 3.892757 2.757985 1.098214 2.513904 8 H 2.132135 3.981495 2.882265 1.098188 3.120748 9 C 3.138077 1.336495 2.476649 3.431096 2.942669 10 H 3.834492 2.115855 3.404437 4.225340 3.338547 11 C 3.430935 2.476649 1.336494 3.138360 3.507090 12 H 4.225007 3.404436 2.115854 3.834930 4.135439 13 H 4.204390 4.097069 1.097676 3.283796 4.717818 14 H 3.283601 1.097676 4.097069 4.204190 3.034948 15 H 2.627605 1.097909 2.795458 3.134700 3.016022 16 H 3.135194 2.795462 1.097910 2.627433 3.825065 6 7 8 9 10 6 H 0.000000 7 H 3.120752 0.000000 8 H 2.515507 1.848063 0.000000 9 C 3.645283 3.507676 4.115204 0.000000 10 H 4.406335 4.136453 5.038249 1.104989 0.000000 11 C 4.115119 2.942900 3.645939 1.448645 2.157454 12 H 5.037974 3.339041 4.407350 2.157454 2.370221 13 H 4.820140 3.034124 3.189597 3.473084 4.288207 14 H 3.188466 4.718267 4.819313 2.131042 2.466407 15 H 2.465243 3.824760 3.407837 2.143834 3.115911 16 H 3.408930 3.015150 2.465214 2.790392 3.863767 11 12 13 14 15 11 C 0.000000 12 H 1.104989 0.000000 13 H 2.131041 2.466405 0.000000 14 H 3.473085 4.288206 5.191734 0.000000 15 H 2.790389 3.863764 3.854990 1.851369 0.000000 16 H 2.143835 3.115913 1.851368 3.854994 2.202231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584790 2.8489442 1.9607454 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8698265495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.809097095895E-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=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.51D-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 -0.002483747 0.000004175 0.000284182 2 6 0.001108578 0.000083573 0.000005426 3 6 0.001108522 -0.000082869 0.000005740 4 6 -0.002484325 -0.000005850 0.000283890 5 1 -0.000161360 -0.000004608 -0.000008238 6 1 -0.000253243 -0.000002996 0.000048221 7 1 -0.000161440 0.000004456 -0.000008283 8 1 -0.000253339 0.000002883 0.000048204 9 6 0.001451628 0.000001653 -0.000308801 10 1 0.000173930 -0.000007840 -0.000076360 11 6 0.001452209 -0.000000664 -0.000309079 12 1 0.000174068 0.000007986 -0.000076508 13 1 0.000136869 0.000001245 -0.000023658 14 1 0.000136804 -0.000001131 -0.000023634 15 1 0.000027460 0.000022673 0.000079353 16 1 0.000027386 -0.000022686 0.000079546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484325 RMS 0.000640513 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 = 0.005724039 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 = 4.98777 # 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 -1.859901 0.663185 0.359203 2 6 0 0.643548 1.501271 -0.602744 3 6 0 0.644784 -1.501021 -0.602329 4 6 0 -1.859682 -0.664398 0.358608 5 1 0 -1.458913 1.256055 1.192153 6 1 0 -2.257560 1.257327 -0.474398 7 1 0 -1.458496 -1.257885 1.191023 8 1 0 -2.257150 -1.257918 -0.475525 9 6 0 1.307572 0.724892 0.258746 10 1 0 1.908627 1.185668 1.063426 11 6 0 1.308149 -0.723858 0.258960 12 1 0 1.909539 -1.183915 1.063802 13 1 0 0.674226 -2.596332 -0.536526 14 1 0 0.672117 2.596625 -0.537267 15 1 0 0.035098 1.101844 -1.424731 16 1 0 0.036047 -1.102326 -1.424459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.809802 0.000000 3 C 3.446996 3.002292 0.000000 4 C 1.327583 3.446807 2.809927 0.000000 5 H 1.098222 2.775271 3.904763 2.131560 0.000000 6 H 1.098192 2.914174 4.006052 2.131954 1.848034 7 H 2.131563 3.905013 2.774710 1.098222 2.513940 8 H 2.131951 4.005416 2.914859 1.098192 3.120640 9 C 3.169666 1.336359 2.476979 3.459999 2.967628 10 H 3.869202 2.115692 3.404458 4.256720 3.370735 11 C 3.459838 2.476979 1.336359 3.169956 3.528106 12 H 4.256397 3.404458 2.115691 3.869654 4.161297 13 H 4.224758 4.098253 1.097681 3.309732 4.730697 14 H 3.309526 1.097681 4.098253 4.224555 3.054392 15 H 2.639292 1.097914 2.796958 3.144853 3.017272 16 H 3.145330 2.796961 1.097915 2.639110 3.826686 6 7 8 9 10 6 H 0.000000 7 H 3.120644 0.000000 8 H 2.515245 1.848035 0.000000 9 C 3.678471 3.528693 4.144627 0.000000 10 H 4.441526 4.162301 5.068845 1.105030 0.000000 11 C 4.144537 2.967870 3.679137 1.448750 2.157319 12 H 5.068573 3.371249 4.442556 2.157319 2.369584 13 H 4.842511 3.053583 3.223048 3.473344 4.288020 14 H 3.221906 4.731146 4.841686 2.130921 2.466166 15 H 2.486682 3.826397 3.424014 2.143683 3.115776 16 H 3.425085 3.016390 2.486652 2.790820 3.864071 11 12 13 14 15 11 C 0.000000 12 H 1.105030 0.000000 13 H 2.130920 2.466165 0.000000 14 H 3.473344 4.288020 5.192957 0.000000 15 H 2.790818 3.864068 3.856670 1.851419 0.000000 16 H 2.143684 3.115778 1.851419 3.856673 2.204170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612828 2.7994762 1.9358157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6031029798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.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) = 0.805773852840E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=9.40D-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 -0.002281434 0.000006376 0.000213304 2 6 0.000951935 0.000055487 0.000077339 3 6 0.000951852 -0.000054873 0.000077641 4 6 -0.002281898 -0.000007917 0.000212980 5 1 -0.000145410 -0.000005064 -0.000015367 6 1 -0.000237385 -0.000003651 0.000045353 7 1 -0.000145477 0.000004926 -0.000015414 8 1 -0.000237460 0.000003544 0.000045327 9 6 0.001408545 0.000005098 -0.000311568 10 1 0.000169859 -0.000007892 -0.000081923 11 6 0.001409064 -0.000004148 -0.000311817 12 1 0.000169975 0.000008036 -0.000082067 13 1 0.000114536 0.000001373 -0.000013743 14 1 0.000114481 -0.000001277 -0.000013724 15 1 0.000019438 0.000019851 0.000086747 16 1 0.000019378 -0.000019869 0.000086932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281898 RMS 0.000591103 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 = 0.006730735 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23718 # 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 -1.879449 0.663101 0.360831 2 6 0 0.651550 1.501743 -0.601694 3 6 0 0.652786 -1.501488 -0.601275 4 6 0 -1.879234 -0.664326 0.360234 5 1 0 -1.472758 1.256063 1.190961 6 1 0 -2.281942 1.257197 -0.470486 7 1 0 -1.472346 -1.257907 1.189825 8 1 0 -2.281541 -1.257800 -0.471618 9 6 0 1.319841 0.724940 0.255925 10 1 0 1.927379 1.185408 1.055949 11 6 0 1.320423 -0.723897 0.256138 12 1 0 1.928306 -1.183642 1.056315 13 1 0 0.685565 -2.596816 -0.537281 14 1 0 0.683450 2.597116 -0.538022 15 1 0 0.034629 1.102644 -1.417517 16 1 0 0.035566 -1.103126 -1.417234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834737 0.000000 3 C 3.467464 3.003231 0.000000 4 C 1.327427 3.467280 2.834866 0.000000 5 H 1.098233 2.790458 3.915882 2.131484 0.000000 6 H 1.098199 2.946591 4.029898 2.131788 1.848022 7 H 2.131486 3.916139 2.789903 1.098233 2.513970 8 H 2.131785 4.029270 2.947281 1.098198 3.120545 9 C 3.201607 1.336243 2.477244 3.489272 2.992489 10 H 3.904860 2.115558 3.404466 4.289037 3.403550 11 C 3.489113 2.477244 1.336243 3.201904 3.549084 12 H 4.288724 3.404466 2.115558 3.905327 4.187783 13 H 4.244168 4.099206 1.097686 3.334403 4.742347 14 H 3.334187 1.097685 4.099206 4.243962 3.071976 15 H 2.649418 1.097925 2.798191 3.153642 3.016606 16 H 3.154102 2.798194 1.097926 2.649226 3.826682 6 7 8 9 10 6 H 0.000000 7 H 3.120549 0.000000 8 H 2.514998 1.848023 0.000000 9 C 3.712656 3.549671 4.174989 0.000000 10 H 4.478118 4.188776 5.100758 1.105066 0.000000 11 C 4.174896 2.992741 3.713331 1.448837 2.157206 12 H 5.100491 3.404082 4.479161 2.157206 2.369051 13 H 4.864564 3.071181 3.255916 3.473550 4.287856 14 H 3.254765 4.742796 4.863739 2.130819 2.465972 15 H 2.507440 3.826410 3.439632 2.143558 3.115668 16 H 3.440684 3.015711 2.507409 2.791174 3.864322 11 12 13 14 15 11 C 0.000000 12 H 1.105066 0.000000 13 H 2.130818 2.465971 0.000000 14 H 3.473550 4.287856 5.193932 0.000000 15 H 2.791172 3.864319 3.858049 1.851466 0.000000 16 H 2.143559 3.115669 1.851466 3.858051 2.205771 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653426 2.7516713 1.9113630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3445369496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000349 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802685781442E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 -0.002110638 0.000008551 0.000156960 2 6 0.000827813 0.000035930 0.000134867 3 6 0.000827702 -0.000035381 0.000135163 4 6 -0.002110991 -0.000009981 0.000156612 5 1 -0.000131123 -0.000005762 -0.000022288 6 1 -0.000224258 -0.000004503 0.000044185 7 1 -0.000131176 0.000005638 -0.000022337 8 1 -0.000224312 0.000004398 0.000044151 9 6 0.001362378 0.000009311 -0.000313958 10 1 0.000164808 -0.000008327 -0.000087019 11 6 0.001362833 -0.000008403 -0.000314182 12 1 0.000164902 0.000008466 -0.000087158 13 1 0.000097582 0.000001476 -0.000006135 14 1 0.000097537 -0.000001394 -0.000006120 15 1 0.000013496 0.000018378 0.000093541 16 1 0.000013449 -0.000018397 0.000093718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110991 RMS 0.000550151 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 = 0.008059591 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 = 5.48661 # 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 -1.898810 0.663025 0.362092 2 6 0 0.659009 1.502143 -0.600114 3 6 0 0.660243 -1.501883 -0.599693 4 6 0 -1.898598 -0.664264 0.361491 5 1 0 -1.485962 1.256068 1.189136 6 1 0 -2.306816 1.257076 -0.466578 7 1 0 -1.485554 -1.257926 1.187994 8 1 0 -2.306421 -1.257691 -0.467715 9 6 0 1.332521 0.724981 0.252925 10 1 0 1.947085 1.185184 1.047762 11 6 0 1.333107 -0.723929 0.253135 12 1 0 1.948026 -1.183403 1.048119 13 1 0 0.695978 -2.597218 -0.537346 14 1 0 0.693857 2.597524 -0.538087 15 1 0 0.033343 1.103339 -1.409417 16 1 0 0.034269 -1.103822 -1.409124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858740 0.000000 3 C 3.487207 3.004026 0.000000 4 C 1.327289 3.487026 2.858872 0.000000 5 H 1.098247 2.804080 3.925863 2.131417 0.000000 6 H 1.098207 2.978927 4.053766 2.131640 1.848024 7 H 2.131419 3.926125 2.803531 1.098247 2.513994 8 H 2.131637 4.053145 2.979621 1.098207 3.120463 9 C 3.233768 1.336142 2.477466 3.518795 3.017016 10 H 3.941281 2.115443 3.404467 4.322117 3.436687 11 C 3.518636 2.477466 1.336142 3.234071 3.569822 12 H 4.321815 3.404467 2.115443 3.941761 4.214638 13 H 4.262757 4.100008 1.097690 3.357982 4.752832 14 H 3.357757 1.097690 4.100008 4.262549 3.087784 15 H 2.658070 1.097940 2.799257 3.161160 3.013983 16 H 3.161605 2.799258 1.097941 2.657868 3.825067 6 7 8 9 10 6 H 0.000000 7 H 3.120467 0.000000 8 H 2.514767 1.848024 0.000000 9 C 3.747743 3.570409 4.206210 0.000000 10 H 4.515979 4.215621 5.133869 1.105098 0.000000 11 C 4.206115 3.017278 3.748425 1.448910 2.157107 12 H 5.133608 3.437236 4.517033 2.157107 2.368587 13 H 4.886447 3.087002 3.288400 3.473719 4.287703 14 H 3.287241 4.753281 4.885622 2.130730 2.465807 15 H 2.527633 3.824809 3.454817 2.143455 3.115580 16 H 3.455852 3.013077 2.527598 2.791484 3.864544 11 12 13 14 15 11 C 0.000000 12 H 1.105098 0.000000 13 H 2.130730 2.465806 0.000000 14 H 3.473719 4.287704 5.194743 0.000000 15 H 2.791482 3.864542 3.859237 1.851509 0.000000 16 H 2.143456 3.115581 1.851509 3.859239 2.207161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0704883 2.7055319 1.8874061 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0939861500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000375 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799793418752E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.82D-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 -0.001963947 0.000010905 0.000111418 2 6 0.000727730 0.000021301 0.000181400 3 6 0.000727591 -0.000020799 0.000181691 4 6 -0.001964192 -0.000012245 0.000111055 5 1 -0.000118214 -0.000006738 -0.000029297 6 1 -0.000213245 -0.000005603 0.000044558 7 1 -0.000118253 0.000006630 -0.000029348 8 1 -0.000213282 0.000005497 0.000044519 9 6 0.001315024 0.000013871 -0.000315732 10 1 0.000159052 -0.000008962 -0.000091622 11 6 0.001315414 -0.000013005 -0.000315929 12 1 0.000159126 0.000009095 -0.000091756 13 1 0.000084349 0.000001596 -0.000000223 14 1 0.000084315 -0.000001525 -0.000000212 15 1 0.000009284 0.000017650 0.000099654 16 1 0.000009248 -0.000017668 0.000099823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964192 RMS 0.000515442 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 = 0.009677338 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73604 # 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 -1.917967 0.662958 0.363014 2 6 0 0.665979 1.502493 -0.598050 3 6 0 0.667212 -1.502229 -0.597626 4 6 0 -1.917756 -0.664210 0.362411 5 1 0 -1.498399 1.256070 1.186642 6 1 0 -2.332220 1.256964 -0.462594 7 1 0 -1.497995 -1.257941 1.185493 8 1 0 -2.331829 -1.257592 -0.463737 9 6 0 1.345525 0.725016 0.249761 10 1 0 1.967596 1.184983 1.038915 11 6 0 1.346115 -0.723955 0.249969 12 1 0 1.968551 -1.183189 1.039263 13 1 0 0.705605 -2.597564 -0.536801 14 1 0 0.703480 2.597876 -0.537541 15 1 0 0.031308 1.103964 -1.400472 16 1 0 0.032222 -1.104448 -1.400168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.881881 0.000000 3 C 3.506282 3.004722 0.000000 4 C 1.327168 3.506105 2.882015 0.000000 5 H 1.098263 2.816094 3.934679 2.131359 0.000000 6 H 1.098216 3.011284 4.077741 2.131507 1.848037 7 H 2.131361 3.934947 2.815548 1.098263 2.514011 8 H 2.131505 4.077127 3.011980 1.098216 3.120393 9 C 3.266046 1.336053 2.477658 3.548471 3.040998 10 H 3.978310 2.115343 3.404464 4.355817 3.469870 11 C 3.548314 2.477659 1.336053 3.266354 3.590141 12 H 4.355524 3.404464 2.115343 3.978801 4.241633 13 H 4.280631 4.100706 1.097694 3.380601 4.762183 14 H 3.380368 1.097694 4.100706 4.280420 3.101858 15 H 2.665341 1.097959 2.800210 3.167498 3.009369 16 H 3.167929 2.800212 1.097960 2.665128 3.821837 6 7 8 9 10 6 H 0.000000 7 H 3.120396 0.000000 8 H 2.514557 1.848037 0.000000 9 C 3.783679 3.590726 4.238248 0.000000 10 H 4.555011 4.242604 5.168094 1.105127 0.000000 11 C 4.238152 3.041267 3.784365 1.448970 2.157016 12 H 5.167838 3.470434 4.556074 2.157016 2.368172 13 H 4.908286 3.101087 3.320673 3.473861 4.287560 14 H 3.319508 4.762632 4.907462 2.130651 2.465658 15 H 2.547408 3.821593 3.469702 2.143371 3.115507 16 H 3.470720 3.008449 2.547370 2.791768 3.864751 11 12 13 14 15 11 C 0.000000 12 H 1.105127 0.000000 13 H 2.130651 2.465658 0.000000 14 H 3.473862 4.287560 5.195441 0.000000 15 H 2.791767 3.864749 3.860299 1.851551 0.000000 16 H 2.143372 3.115509 1.851551 3.860301 2.208412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766045 2.6610302 1.8639573 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8513100533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000395 0.000000 0.000071 Rot= 1.000000 0.000000 -0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797067608750E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001835748 0.000013634 0.000073866 2 6 0.000645479 0.000009536 0.000219608 3 6 0.000645309 -0.000009067 0.000219893 4 6 -0.001835888 -0.000014896 0.000073492 5 1 -0.000106459 -0.000008050 -0.000036697 6 1 -0.000203836 -0.000007019 0.000046416 7 1 -0.000106485 0.000007958 -0.000036750 8 1 -0.000203856 0.000006908 0.000046373 9 6 0.001267574 0.000018532 -0.000316834 10 1 0.000152814 -0.000009690 -0.000095759 11 6 0.001267899 -0.000017709 -0.000317006 12 1 0.000152869 0.000009816 -0.000095885 13 1 0.000073734 0.000001750 0.000004437 14 1 0.000073712 -0.000001687 0.000004444 15 1 0.000006454 0.000017322 0.000105121 16 1 0.000006428 -0.000017337 0.000105279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835888 RMS 0.000485399 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 = 0.011578055 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 = 5.98548 # 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 -1.936905 0.662898 0.363624 2 6 0 0.672507 1.502807 -0.595537 3 6 0 0.673739 -1.502538 -0.595110 4 6 0 -1.936696 -0.664163 0.363016 5 1 0 -1.509947 1.256068 1.183428 6 1 0 -2.358212 1.256862 -0.458453 7 1 0 -1.509544 -1.257952 1.182272 8 1 0 -2.357823 -1.257503 -0.459603 9 6 0 1.358786 0.725046 0.246447 10 1 0 1.988787 1.184802 1.029447 11 6 0 1.359379 -0.723976 0.246653 12 1 0 1.989754 -1.182993 1.029786 13 1 0 0.714551 -2.597868 -0.535710 14 1 0 0.712423 2.598187 -0.536451 15 1 0 0.028586 1.104537 -1.390717 16 1 0 0.029490 -1.105024 -1.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904216 0.000000 3 C 3.524733 3.005346 0.000000 4 C 1.327061 3.524560 2.904350 0.000000 5 H 1.098282 2.826430 3.942283 2.131309 0.000000 6 H 1.098228 3.043771 4.101913 2.131390 1.848061 7 H 2.131311 3.942555 2.825886 1.098282 2.514020 8 H 2.131388 4.101304 3.044466 1.098228 3.120334 9 C 3.298359 1.335975 2.477829 3.578225 3.064237 10 H 4.015814 2.115253 3.404458 4.390013 3.502846 11 C 3.578071 2.477829 1.335975 3.298671 3.609869 12 H 4.389731 3.404458 2.115253 4.016314 4.268552 13 H 4.297862 4.101327 1.097698 3.402358 4.770394 14 H 3.402119 1.097698 4.101327 4.297650 3.114193 15 H 2.671313 1.097981 2.801081 3.172730 3.002711 16 H 3.173148 2.801083 1.097982 2.671091 3.816966 6 7 8 9 10 6 H 0.000000 7 H 3.120337 0.000000 8 H 2.514366 1.848061 0.000000 9 C 3.820444 3.610452 4.271088 0.000000 10 H 4.595154 4.269511 5.203378 1.105154 0.000000 11 C 4.270993 3.064512 3.821131 1.449021 2.156931 12 H 5.203130 3.503421 4.596223 2.156931 2.367795 13 H 4.930192 3.113428 3.352888 3.473984 4.287422 14 H 3.351721 4.770843 4.929367 2.130580 2.465521 15 H 2.566929 3.816736 3.484417 2.143303 3.115449 16 H 3.485421 3.001777 2.566886 2.792035 3.864948 11 12 13 14 15 11 C 0.000000 12 H 1.105155 0.000000 13 H 2.130579 2.465521 0.000000 14 H 3.473984 4.287422 5.196055 0.000000 15 H 2.792033 3.864946 3.861268 1.851591 0.000000 16 H 2.143305 3.115450 1.851592 3.861269 2.209562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836179 2.6181263 1.8410250 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6164137133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000410 0.000000 0.000077 Rot= 1.000000 0.000000 -0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794486359607E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-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 -0.001721850 0.000016945 0.000042209 2 6 0.000576574 -0.000000502 0.000251568 3 6 0.000576373 0.000000946 0.000251848 4 6 -0.001721888 -0.000018141 0.000041831 5 1 -0.000095706 -0.000009777 -0.000044813 6 1 -0.000195602 -0.000008839 0.000049804 7 1 -0.000095719 0.000009704 -0.000044867 8 1 -0.000195609 0.000008719 0.000049757 9 6 0.001220618 0.000023172 -0.000317329 10 1 0.000146252 -0.000010456 -0.000099487 11 6 0.001220879 -0.000022390 -0.000317476 12 1 0.000146288 0.000010573 -0.000099604 13 1 0.000064999 0.000001936 0.000008178 14 1 0.000064989 -0.000001880 0.000008181 15 1 0.000004711 0.000017210 0.000110027 16 1 0.000004693 -0.000017220 0.000110173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721888 RMS 0.000458908 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 = 0.013796562 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23492 # 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 -1.955613 0.662844 0.363938 2 6 0 0.678628 1.503091 -0.592602 3 6 0 0.679858 -1.502818 -0.592172 4 6 0 -1.955403 -0.664122 0.363326 5 1 0 -1.520475 1.256063 1.179425 6 1 0 -2.384866 1.256770 -0.454064 7 1 0 -1.520071 -1.257958 1.178260 8 1 0 -2.384477 -1.257425 -0.455221 9 6 0 1.372247 0.725072 0.242993 10 1 0 2.010551 1.184636 1.019390 11 6 0 1.372843 -0.723993 0.243199 12 1 0 2.011528 -1.182812 1.019722 13 1 0 0.722894 -2.598139 -0.534124 14 1 0 0.720764 2.598464 -0.534865 15 1 0 0.025237 1.105070 -1.380179 16 1 0 0.026131 -1.105558 -1.379855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925784 0.000000 3 C 3.542590 3.005910 0.000000 4 C 1.326966 3.542419 2.925917 0.000000 5 H 1.098304 2.834989 3.948601 2.131265 0.000000 6 H 1.098241 3.076502 4.126370 2.131288 1.848095 7 H 2.131267 3.948877 2.834444 1.098305 2.514021 8 H 2.131286 4.125765 3.077193 1.098241 3.120287 9 C 3.330638 1.335905 2.477983 3.607991 3.086535 10 H 4.053682 2.115172 3.404451 4.424604 3.535373 11 C 3.607840 2.477983 1.335905 3.330951 3.628833 12 H 4.424331 3.404451 2.115172 4.054188 4.295191 13 H 4.314502 4.101886 1.097702 3.423320 4.777429 14 H 3.423078 1.097702 4.101886 4.314288 3.124737 15 H 2.676056 1.098006 2.801885 3.176915 2.993927 16 H 3.177321 2.801887 1.098007 2.675822 3.810401 6 7 8 9 10 6 H 0.000000 7 H 3.120290 0.000000 8 H 2.514196 1.848096 0.000000 9 C 3.858042 3.629413 4.304739 0.000000 10 H 4.636373 4.296138 5.239696 1.105180 0.000000 11 C 4.304645 3.086813 3.858729 1.449065 2.156852 12 H 5.239455 3.535955 4.637444 2.156852 2.367449 13 H 4.952262 3.123978 3.385187 3.474090 4.287290 14 H 3.384022 4.777879 4.951438 2.130514 2.465394 15 H 2.586368 3.810182 3.499093 2.143250 3.115402 16 H 3.500084 2.992979 2.586318 2.792288 3.865137 11 12 13 14 15 11 C 0.000000 12 H 1.105180 0.000000 13 H 2.130514 2.465393 0.000000 14 H 3.474091 4.287290 5.196603 0.000000 15 H 2.792286 3.865136 3.862161 1.851631 0.000000 16 H 2.143251 3.115403 1.851631 3.862162 2.210628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0914858 2.5767799 1.8186162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3892737780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000422 0.000000 0.000082 Rot= 1.000000 0.000000 -0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792032596198E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-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 -0.001619158 0.000021074 0.000014900 2 6 0.000517791 -0.000009426 0.000278887 3 6 0.000517559 0.000009853 0.000279160 4 6 -0.001619097 -0.000022212 0.000014525 5 1 -0.000085891 -0.000012035 -0.000054003 6 1 -0.000188172 -0.000011179 0.000054869 7 1 -0.000085891 0.000011982 -0.000054059 8 1 -0.000188166 0.000011047 0.000054818 9 6 0.001174469 0.000027743 -0.000317339 10 1 0.000139475 -0.000011235 -0.000102875 11 6 0.001174664 -0.000027002 -0.000317461 12 1 0.000139495 0.000011342 -0.000102980 13 1 0.000057644 0.000002149 0.000011245 14 1 0.000057645 -0.000002099 0.000011244 15 1 0.000003821 0.000017222 0.000114468 16 1 0.000003811 -0.000017225 0.000114601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619158 RMS 0.000435188 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 = 0.016415429 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 = 6.48437 # 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 -1.974074 0.662796 0.363968 2 6 0 0.684370 1.503350 -0.589265 3 6 0 0.685597 -1.503073 -0.588831 4 6 0 -1.973863 -0.664086 0.363352 5 1 0 -1.529841 1.256054 1.174544 6 1 0 -2.412266 1.256687 -0.449326 7 1 0 -1.529435 -1.257959 1.173371 8 1 0 -2.411875 -1.257359 -0.450491 9 6 0 1.385861 0.725095 0.239411 10 1 0 2.032796 1.184484 1.008769 11 6 0 1.386458 -0.724007 0.239615 12 1 0 2.033782 -1.182645 1.009094 13 1 0 0.730690 -2.598382 -0.532079 14 1 0 0.728559 2.598712 -0.532822 15 1 0 0.021310 1.105565 -1.368878 16 1 0 0.022194 -1.106054 -1.368545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.946609 0.000000 3 C 3.559868 3.006423 0.000000 4 C 1.326882 3.559700 2.946741 0.000000 5 H 1.098331 2.841638 3.953535 2.131227 0.000000 6 H 1.098256 3.109594 4.151203 2.131200 1.848141 7 H 2.131228 3.953814 2.841092 1.098331 2.514014 8 H 2.131198 4.150602 3.110280 1.098256 3.120251 9 C 3.362820 1.335842 2.478122 3.637710 3.107686 10 H 4.091813 2.115099 3.404443 4.459495 3.567210 11 C 3.637562 2.478122 1.335842 3.363133 3.646853 12 H 4.459231 3.404443 2.115099 4.092323 4.321347 13 H 4.330581 4.102392 1.097706 3.443531 4.783225 14 H 3.443288 1.097706 4.102392 4.330366 3.133401 15 H 2.679618 1.098034 2.802631 3.180094 2.982903 16 H 3.180490 2.802632 1.098034 2.679375 3.802062 6 7 8 9 10 6 H 0.000000 7 H 3.120253 0.000000 8 H 2.514046 1.848142 0.000000 9 C 3.896500 3.647429 4.339226 0.000000 10 H 4.678657 4.322281 5.277038 1.105204 0.000000 11 C 4.339135 3.107964 3.897184 1.449102 2.156777 12 H 5.276805 3.567796 4.679725 2.156777 2.367130 13 H 4.974593 3.132644 3.417706 3.474184 4.287164 14 H 3.416546 4.783675 4.973770 2.130453 2.465274 15 H 2.605898 3.801852 3.513862 2.143210 3.115367 16 H 3.514841 2.981940 2.605841 2.792529 3.865321 11 12 13 14 15 11 C 0.000000 12 H 1.105204 0.000000 13 H 2.130453 2.465274 0.000000 14 H 3.474184 4.287164 5.197095 0.000000 15 H 2.792528 3.865320 3.862988 1.851670 0.000000 16 H 2.143211 3.115368 1.851670 3.862989 2.211619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1001877 2.5369572 1.7967387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1699534179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000431 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000208 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789692555143E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001525416 0.000026316 -0.000009192 2 6 0.000466828 -0.000017575 0.000302777 3 6 0.000466567 0.000017989 0.000303041 4 6 -0.001525258 -0.000027401 -0.000009561 5 1 -0.000077043 -0.000014976 -0.000064675 6 1 -0.000181182 -0.000014193 0.000061859 7 1 -0.000077033 0.000014947 -0.000064732 8 1 -0.000181166 0.000014045 0.000061805 9 6 0.001129286 0.000032231 -0.000316989 10 1 0.000132562 -0.000012017 -0.000105983 11 6 0.001129416 -0.000031528 -0.000317084 12 1 0.000132566 0.000012112 -0.000106075 13 1 0.000051328 0.000002379 0.000013822 14 1 0.000051339 -0.000002334 0.000013817 15 1 0.000003606 0.000017308 0.000118527 16 1 0.000003601 -0.000017303 0.000118644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525416 RMS 0.000413706 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 = 0.019572658 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 = 6.73382 # 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 -1.992269 0.662752 0.363721 2 6 0 0.689751 1.503586 -0.585539 3 6 0 0.690975 -1.503304 -0.585102 4 6 0 -1.992056 -0.664056 0.363101 5 1 0 -1.537890 1.256042 1.168674 6 1 0 -2.440508 1.256613 -0.444125 7 1 0 -1.537479 -1.257954 1.167493 8 1 0 -2.440113 -1.257303 -0.445298 9 6 0 1.399584 0.725116 0.235707 10 1 0 2.055439 1.184344 0.997605 11 6 0 1.400182 -0.724018 0.235911 12 1 0 2.056431 -1.182491 0.997924 13 1 0 0.737978 -2.598601 -0.529603 14 1 0 0.735849 2.598937 -0.530347 15 1 0 0.016846 1.106024 -1.356829 16 1 0 0.017723 -1.106516 -1.356488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966703 0.000000 3 C 3.576571 3.006890 0.000000 4 C 1.326808 3.576405 2.966830 0.000000 5 H 1.098363 2.846212 3.956963 2.131194 0.000000 6 H 1.098274 3.143169 4.176506 2.131125 1.848200 7 H 2.131196 3.957244 2.845662 1.098364 2.513997 8 H 2.131123 4.175909 3.143846 1.098274 3.120226 9 C 3.394840 1.335786 2.478248 3.667322 3.127469 10 H 4.130110 2.115033 3.404435 4.494597 3.598113 11 C 3.667178 2.478248 1.335785 3.395152 3.663735 12 H 4.494342 3.404435 2.115033 4.130621 4.346808 13 H 4.346113 4.102852 1.097709 3.463015 4.787692 14 H 3.462773 1.097709 4.102852 4.345899 3.140052 15 H 2.682038 1.098064 2.803321 3.182300 2.969490 16 H 3.182687 2.803322 1.098064 2.681785 3.791840 6 7 8 9 10 6 H 0.000000 7 H 3.120229 0.000000 8 H 2.513916 1.848200 0.000000 9 C 3.935857 3.664305 4.374588 0.000000 10 H 4.722007 4.347729 5.315411 1.105226 0.000000 11 C 4.374500 3.127745 3.936534 1.449135 2.156708 12 H 5.315186 3.598700 4.723071 2.156708 2.366836 13 H 4.997275 3.139295 3.450572 3.474265 4.287044 14 H 3.449422 4.788141 4.996453 2.130396 2.465163 15 H 2.625699 3.791639 3.528860 2.143181 3.115342 16 H 3.529828 2.968513 2.625635 2.792759 3.865499 11 12 13 14 15 11 C 0.000000 12 H 1.105226 0.000000 13 H 2.130396 2.465163 0.000000 14 H 3.474266 4.287044 5.197539 0.000000 15 H 2.792757 3.865498 3.863753 1.851708 0.000000 16 H 2.143183 3.115343 1.851709 3.863754 2.212540 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097187 2.4986338 1.7754023 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9586089141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000438 0.000000 0.000089 Rot= 1.000000 0.000000 -0.000221 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787454634215E-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=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001438998 0.000033023 -0.000030882 2 6 0.000422058 -0.000025138 0.000324130 3 6 0.000421773 0.000025542 0.000324379 4 6 -0.001438752 -0.000034060 -0.000031241 5 1 -0.000069308 -0.000018795 -0.000077294 6 1 -0.000174260 -0.000018075 0.000071124 7 1 -0.000069290 0.000018792 -0.000077350 8 1 -0.000174236 0.000017907 0.000071068 9 6 0.001085160 0.000036633 -0.000316384 10 1 0.000125565 -0.000012794 -0.000108855 11 6 0.001085225 -0.000035968 -0.000316450 12 1 0.000125557 0.000012877 -0.000108931 13 1 0.000045812 0.000002617 0.000016045 14 1 0.000045833 -0.000002576 0.000016036 15 1 0.000003932 0.000017440 0.000122253 16 1 0.000003930 -0.000017426 0.000122352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438998 RMS 0.000394104 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 = 0.023469521 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98326 # 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 -2.010174 0.662713 0.363200 2 6 0 0.694784 1.503800 -0.581434 3 6 0 0.696004 -1.503514 -0.580994 4 6 0 -2.009958 -0.664029 0.362575 5 1 0 -1.544454 1.256025 1.161681 6 1 0 -2.469696 1.256549 -0.438331 7 1 0 -1.544037 -1.257944 1.160492 8 1 0 -2.469293 -1.257258 -0.439512 9 6 0 1.413374 0.725135 0.231891 10 1 0 2.078402 1.184216 0.985916 11 6 0 1.413973 -0.724028 0.232094 12 1 0 2.079398 -1.182349 0.986230 13 1 0 0.744786 -2.598798 -0.526713 14 1 0 0.742661 2.599139 -0.527460 15 1 0 0.011887 1.106451 -1.344047 16 1 0 0.012757 -1.106943 -1.343699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.986061 0.000000 3 C 3.592693 3.007314 0.000000 4 C 1.326743 3.592529 2.986183 0.000000 5 H 1.098402 2.848513 3.958740 2.131167 0.000000 6 H 1.098295 3.177348 4.202375 2.131063 1.848272 7 H 2.131169 3.959022 2.847957 1.098402 2.513969 8 H 2.131062 4.201782 3.178013 1.098295 3.120214 9 C 3.426634 1.335735 2.478362 3.696763 3.145648 10 H 4.168477 2.114974 3.404427 4.529819 3.627828 11 C 3.696623 2.478362 1.335735 3.426941 3.679270 12 H 4.529572 3.404427 2.114975 4.168985 4.371356 13 H 4.361101 4.103268 1.097713 3.481778 4.790716 14 H 3.481540 1.097713 4.103268 4.360888 3.144526 15 H 2.683342 1.098096 2.803958 3.183554 2.953513 16 H 3.183934 2.803959 1.098097 2.683080 3.779610 6 7 8 9 10 6 H 0.000000 7 H 3.120216 0.000000 8 H 2.513807 1.848273 0.000000 9 C 3.976157 3.679834 4.410870 0.000000 10 H 4.766435 4.372264 5.354827 1.105247 0.000000 11 C 4.410786 3.145920 3.976826 1.449163 2.156643 12 H 5.354610 3.628411 4.767489 2.156643 2.366565 13 H 5.020399 3.143766 3.483912 3.474337 4.286931 14 H 3.482775 4.791164 5.019580 2.130343 2.465060 15 H 2.645960 3.779414 3.544229 2.143163 3.115327 16 H 3.545187 2.952521 2.645888 2.792978 3.865671 11 12 13 14 15 11 C 0.000000 12 H 1.105247 0.000000 13 H 2.130343 2.465059 0.000000 14 H 3.474338 4.286931 5.197938 0.000000 15 H 2.792976 3.865669 3.864459 1.851746 0.000000 16 H 2.143165 3.115328 1.851747 3.864460 2.213394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1200844 2.4617958 1.7546200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7554862341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000442 0.000000 0.000091 Rot= 1.000000 0.000000 -0.000234 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785308559455E-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=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358787 0.000041631 -0.000050733 2 6 0.000382374 -0.000032213 0.000343546 3 6 0.000382067 0.000032609 0.000343778 4 6 -0.001358459 -0.000042623 -0.000051073 5 1 -0.000062958 -0.000023738 -0.000092384 6 1 -0.000166971 -0.000023067 0.000083112 7 1 -0.000062935 0.000023766 -0.000092439 8 1 -0.000166941 0.000022874 0.000083055 9 6 0.001042137 0.000040936 -0.000315578 10 1 0.000118533 -0.000013558 -0.000111497 11 6 0.001042142 -0.000040307 -0.000315616 12 1 0.000118514 0.000013627 -0.000111556 13 1 0.000040934 0.000002855 0.000018011 14 1 0.000040964 -0.000002818 0.000017998 15 1 0.000004692 0.000017592 0.000125650 16 1 0.000004694 -0.000017567 0.000125727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358787 RMS 0.000376162 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 = 0.028375686 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23270 # 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 -2.027760 0.662678 0.362405 2 6 0 0.699480 1.503995 -0.576958 3 6 0 0.700696 -1.503704 -0.576515 4 6 0 -2.027540 -0.664007 0.361776 5 1 0 -1.549359 1.256004 1.153408 6 1 0 -2.499931 1.256494 -0.431790 7 1 0 -1.548933 -1.257926 1.152211 8 1 0 -2.499520 -1.257225 -0.432979 9 6 0 1.427189 0.725152 0.227971 10 1 0 2.101603 1.184099 0.973725 11 6 0 1.427787 -0.724036 0.228174 12 1 0 2.102600 -1.182218 0.974036 13 1 0 0.751134 -2.598975 -0.523424 14 1 0 0.749013 2.599321 -0.524173 15 1 0 0.006473 1.106843 -1.330552 16 1 0 0.007338 -1.107336 -1.330199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004672 0.000000 3 C 3.608221 3.007699 0.000000 4 C 1.326685 3.608059 3.004789 0.000000 5 H 1.098449 2.848322 3.958708 2.131145 0.000000 6 H 1.098321 3.212252 4.228907 2.131015 1.848362 7 H 2.131147 3.958988 2.847759 1.098449 2.513929 8 H 2.131014 4.228317 3.212902 1.098320 3.120216 9 C 3.458128 1.335690 2.478465 3.725966 3.161973 10 H 4.206808 2.114923 3.404419 4.565063 3.656087 11 C 3.725829 2.478465 1.335690 3.458430 3.693238 12 H 4.564823 3.404419 2.114923 4.207311 4.394758 13 H 4.375537 4.103643 1.097716 3.499816 4.792170 14 H 3.499583 1.097716 4.103644 4.375325 3.146632 15 H 2.683560 1.098130 2.804545 3.183881 2.934777 16 H 3.184256 2.804547 1.098131 2.683291 3.765233 6 7 8 9 10 6 H 0.000000 7 H 3.120218 0.000000 8 H 2.513719 1.848362 0.000000 9 C 4.017447 3.693795 4.448114 0.000000 10 H 4.811946 4.395652 5.395295 1.105267 0.000000 11 C 4.448035 3.162237 4.018103 1.449188 2.156584 12 H 5.395086 3.656662 4.812985 2.156584 2.366317 13 H 5.044052 3.145866 3.517844 3.474401 4.286824 14 H 3.516726 4.792617 5.043236 2.130294 2.464964 15 H 2.666877 3.765041 3.560121 2.143155 3.115321 16 H 3.561071 2.933772 2.666797 2.793185 3.865835 11 12 13 14 15 11 C 0.000000 12 H 1.105267 0.000000 13 H 2.130294 2.464964 0.000000 14 H 3.474401 4.286824 5.198296 0.000000 15 H 2.793184 3.865834 3.865108 1.851783 0.000000 16 H 2.143156 3.115322 1.851784 3.865109 2.214180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1312950 2.4264382 1.7344081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5609086354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000445 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000247 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783244833712E-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=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-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 -0.001284045 0.000052643 -0.000069088 2 6 0.000347067 -0.000038817 0.000361360 3 6 0.000346748 0.000039204 0.000361567 4 6 -0.001283644 -0.000053593 -0.000069403 5 1 -0.000058423 -0.000030095 -0.000110506 6 1 -0.000158794 -0.000029453 0.000098341 7 1 -0.000058397 0.000030158 -0.000110556 8 1 -0.000158762 0.000029232 0.000098286 9 6 0.001000250 0.000045097 -0.000314564 10 1 0.000111518 -0.000014290 -0.000113875 11 6 0.001000194 -0.000044501 -0.000314570 12 1 0.000111487 0.000014344 -0.000113911 13 1 0.000036581 0.000003084 0.000019787 14 1 0.000036620 -0.000003051 0.000019770 15 1 0.000005797 0.000017731 0.000128657 16 1 0.000005802 -0.000017694 0.000128705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284045 RMS 0.000359764 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 = 0.034621529 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 = 7.48214 # 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 -2.044996 0.662646 0.361339 2 6 0 0.703847 1.504170 -0.572124 3 6 0 0.705059 -1.503875 -0.571678 4 6 0 -2.044771 -0.663988 0.360706 5 1 0 -1.552431 1.255976 1.143678 6 1 0 -2.531311 1.256448 -0.424327 7 1 0 -1.551996 -1.257899 1.142474 8 1 0 -2.530890 -1.257204 -0.425523 9 6 0 1.440982 0.725168 0.223958 10 1 0 2.124949 1.183992 0.961063 11 6 0 1.441578 -0.724043 0.224161 12 1 0 2.125945 -1.182098 0.961374 13 1 0 0.757035 -2.599132 -0.519746 14 1 0 0.754921 2.599484 -0.520498 15 1 0 0.000657 1.107203 -1.316376 16 1 0 0.001519 -1.107696 -1.316020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.022524 0.000000 3 C 3.623140 3.008046 0.000000 4 C 1.326635 3.622980 3.022634 0.000000 5 H 1.098506 2.845411 3.956702 2.131128 0.000000 6 H 1.098351 3.247993 4.256194 2.130980 1.848471 7 H 2.131130 3.956981 2.844841 1.098507 2.513876 8 H 2.130979 4.255608 3.248626 1.098351 3.120233 9 C 3.489244 1.335649 2.478558 3.754853 3.176187 10 H 4.244987 2.114878 3.404411 4.600220 3.682616 11 C 3.754720 2.478558 1.335649 3.489539 3.705412 12 H 4.599986 3.404411 2.114878 4.245481 4.416774 13 H 4.389407 4.103981 1.097719 3.517115 4.791918 14 H 3.516890 1.097719 4.103981 4.389197 3.146168 15 H 2.682734 1.098167 2.805082 3.183316 2.913089 16 H 3.183688 2.805084 1.098168 2.682460 3.748577 6 7 8 9 10 6 H 0.000000 7 H 3.120234 0.000000 8 H 2.513652 1.848472 0.000000 9 C 4.059759 3.705960 4.486356 0.000000 10 H 4.858531 4.417654 5.436810 1.105285 0.000000 11 C 4.486283 3.176443 4.060401 1.449211 2.156530 12 H 5.436608 3.683177 4.859551 2.156529 2.366090 13 H 5.068316 3.145394 3.552478 3.474457 4.286726 14 H 3.551383 4.792363 5.067506 2.130248 2.464877 15 H 2.688660 3.748384 3.576698 2.143155 3.115324 16 H 3.577642 2.912072 2.688574 2.793381 3.865993 11 12 13 14 15 11 C 0.000000 12 H 1.105285 0.000000 13 H 2.130248 2.464877 0.000000 14 H 3.474457 4.286725 5.198617 0.000000 15 H 2.793380 3.865992 3.865702 1.851820 0.000000 16 H 2.143156 3.115325 1.851820 3.865703 2.214900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433586 2.3925607 1.7147852 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3752396656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000445 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000261 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781254342385E-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=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001214366 0.000066610 -0.000086085 2 6 0.000315772 -0.000044900 0.000377620 3 6 0.000315454 0.000045275 0.000377789 4 6 -0.001213906 -0.000067518 -0.000086368 5 1 -0.000056297 -0.000038183 -0.000132194 6 1 -0.000149096 -0.000037546 0.000117347 7 1 -0.000056272 0.000038283 -0.000132236 8 1 -0.000149066 0.000037292 0.000117295 9 6 0.000959510 0.000049026 -0.000313250 10 1 0.000104577 -0.000014961 -0.000115891 11 6 0.000959393 -0.000048457 -0.000313215 12 1 0.000104541 0.000014999 -0.000115899 13 1 0.000032687 0.000003292 0.000021417 14 1 0.000032732 -0.000003263 0.000021395 15 1 0.000007167 0.000017813 0.000131130 16 1 0.000007169 -0.000017762 0.000131145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214366 RMS 0.000344879 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 = 0.042566210 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 = 7.73158 # 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 -2.061848 0.662618 0.360008 2 6 0 0.707900 1.504327 -0.566949 3 6 0 0.709108 -1.504028 -0.566502 4 6 0 -2.061617 -0.663973 0.359371 5 1 0 -1.553520 1.255942 1.132300 6 1 0 -2.563915 1.256411 -0.415745 7 1 0 -1.553074 -1.257862 1.131089 8 1 0 -2.563481 -1.257196 -0.416948 9 6 0 1.454703 0.725183 0.219867 10 1 0 2.148337 1.183896 0.947978 11 6 0 1.455297 -0.724049 0.220070 12 1 0 2.149328 -1.181988 0.948290 13 1 0 0.762503 -2.599272 -0.515695 14 1 0 0.760397 2.599630 -0.516450 15 1 0 -0.005492 1.107530 -1.301576 16 1 0 -0.004631 -1.108023 -1.301220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.039610 0.000000 3 C 3.637440 3.008356 0.000000 4 C 1.326591 3.637281 3.039712 0.000000 5 H 1.098575 2.839570 3.952575 2.131116 0.000000 6 H 1.098387 3.284675 4.284323 2.130958 1.848605 7 H 2.131117 3.952850 2.838992 1.098576 2.513805 8 H 2.130957 4.283741 3.285290 1.098387 3.120265 9 C 3.519899 1.335612 2.478642 3.783348 3.188048 10 H 4.282885 2.114838 3.404403 4.635169 3.707143 11 C 3.783219 2.478642 1.335612 3.520185 3.715577 12 H 4.634939 3.404403 2.114838 4.283366 4.437167 13 H 4.402697 4.104283 1.097722 3.533663 4.789836 14 H 3.533449 1.097722 4.104283 4.402491 3.142942 15 H 2.680935 1.098204 2.805570 3.181921 2.888282 16 H 3.182293 2.805571 1.098205 2.680659 3.729532 6 7 8 9 10 6 H 0.000000 7 H 3.120267 0.000000 8 H 2.513607 1.848606 0.000000 9 C 4.103108 3.716116 4.525612 0.000000 10 H 4.906151 4.438035 5.479341 1.105302 0.000000 11 C 4.525544 3.188293 4.103732 1.449232 2.156480 12 H 5.479146 3.707689 4.907148 2.156480 2.365884 13 H 5.093264 3.142161 3.587909 3.474506 4.286634 14 H 3.586840 4.790279 5.092462 2.130206 2.464799 15 H 2.711529 3.729337 3.594135 2.143163 3.115334 16 H 3.595073 2.887257 2.711439 2.793565 3.866142 11 12 13 14 15 11 C 0.000000 12 H 1.105302 0.000000 13 H 2.130205 2.464798 0.000000 14 H 3.474506 4.286634 5.198902 0.000000 15 H 2.793563 3.866141 3.866240 1.851856 0.000000 16 H 2.143164 3.115335 1.851856 3.866241 2.215553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562732 2.3601601 1.6957697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1988227808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000444 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000275 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779328209621E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149628 0.000084052 -0.000101653 2 6 0.000288432 -0.000050322 0.000392056 3 6 0.000288129 0.000050683 0.000392172 4 6 -0.001149128 -0.000084919 -0.000101895 5 1 -0.000057339 -0.000048298 -0.000157840 6 1 -0.000137129 -0.000047647 0.000140566 7 1 -0.000057320 0.000048439 -0.000157867 8 1 -0.000137105 0.000047358 0.000140524 9 6 0.000919907 0.000052572 -0.000311430 10 1 0.000097793 -0.000015527 -0.000117379 11 6 0.000919726 -0.000052028 -0.000311345 12 1 0.000097751 0.000015546 -0.000117353 13 1 0.000029219 0.000003466 0.000022913 14 1 0.000029271 -0.000003441 0.000022887 15 1 0.000008710 0.000017780 0.000132835 16 1 0.000008710 -0.000017713 0.000132809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149628 RMS 0.000331542 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 = 0.052524881 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98101 # 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 -2.078290 0.662592 0.358423 2 6 0 0.711660 1.504467 -0.561463 3 6 0 0.712864 -1.504163 -0.561015 4 6 0 -2.078053 -0.663960 0.357784 5 1 0 -1.552521 1.255900 1.119083 6 1 0 -2.597786 1.256385 -0.405829 7 1 0 -1.552063 -1.257813 1.117867 8 1 0 -2.597339 -1.257201 -0.407038 9 6 0 1.468300 0.725197 0.215715 10 1 0 2.171644 1.183809 0.934538 11 6 0 1.468891 -0.724055 0.215920 12 1 0 2.172626 -1.181890 0.934855 13 1 0 0.767554 -2.599396 -0.511290 14 1 0 0.765458 2.599758 -0.512050 15 1 0 -0.011880 1.107823 -1.286240 16 1 0 -0.011017 -1.108315 -1.285888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.055939 0.000000 3 C 3.651128 3.008630 0.000000 4 C 1.326552 3.650970 3.056035 0.000000 5 H 1.098658 2.830642 3.946219 2.131108 0.000000 6 H 1.098429 3.322378 4.313364 2.130950 1.848766 7 H 2.131109 3.946490 2.830058 1.098660 2.513713 8 H 2.130950 4.312787 3.322972 1.098429 3.120315 9 C 3.550012 1.335580 2.478717 3.811372 3.197355 10 H 4.320361 2.114804 3.404396 4.669777 3.729431 11 C 3.811245 2.478716 1.335580 3.550288 3.723554 12 H 4.669548 3.404395 2.114804 4.320826 4.455725 13 H 4.415405 4.104550 1.097724 3.549462 4.785830 14 H 3.549259 1.097724 4.104550 4.415203 3.136810 15 H 2.678283 1.098243 2.806007 3.179795 2.860259 16 H 3.180172 2.806008 1.098244 2.678012 3.708050 6 7 8 9 10 6 H 0.000000 7 H 3.120316 0.000000 8 H 2.513586 1.848766 0.000000 9 C 4.147473 3.724084 4.565867 0.000000 10 H 4.954726 4.456582 5.522821 1.105316 0.000000 11 C 4.565804 3.197588 4.148077 1.449252 2.156437 12 H 5.522631 3.729956 4.955696 2.156436 2.365699 13 H 5.118953 3.136021 3.624205 3.474549 4.286551 14 H 3.623168 4.786271 5.118161 2.130167 2.464729 15 H 2.735709 3.707847 3.612608 2.143176 3.115350 16 H 3.613541 2.859233 2.735618 2.793735 3.866281 11 12 13 14 15 11 C 0.000000 12 H 1.105316 0.000000 13 H 2.130167 2.464728 0.000000 14 H 3.474549 4.286551 5.199154 0.000000 15 H 2.793733 3.866280 3.866722 1.851890 0.000000 16 H 2.143177 3.115351 1.851890 3.866723 2.216139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700164 2.3292198 1.6773751 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0318835579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000440 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777457895995E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089979 0.000105321 -0.000115494 2 6 0.000265284 -0.000054870 0.000404022 3 6 0.000265013 0.000055209 0.000404069 4 6 -0.001089459 -0.000106150 -0.000115682 5 1 -0.000062419 -0.000060640 -0.000187484 6 1 -0.000122082 -0.000059962 0.000168150 7 1 -0.000062407 0.000060820 -0.000187486 8 1 -0.000122068 0.000059640 0.000168125 9 6 0.000881404 0.000055522 -0.000308770 10 1 0.000091260 -0.000015925 -0.000118094 11 6 0.000881163 -0.000054993 -0.000308628 12 1 0.000091219 0.000015924 -0.000118025 13 1 0.000026175 0.000003590 0.000024268 14 1 0.000026230 -0.000003568 0.000024239 15 1 0.000010336 0.000017556 0.000133434 16 1 0.000010330 -0.000017473 0.000133356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089979 RMS 0.000319838 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 = 0.064671861 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 = 8.23044 # 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 -2.094309 0.662569 0.356609 2 6 0 0.715165 1.504589 -0.555713 3 6 0 0.716366 -1.504280 -0.555265 4 6 0 -2.094065 -0.663949 0.355968 5 1 0 -1.549413 1.255846 1.103855 6 1 0 -2.632920 1.256369 -0.394360 7 1 0 -1.548943 -1.257748 1.102638 8 1 0 -2.632460 -1.257220 -0.395571 9 6 0 1.481718 0.725210 0.211526 10 1 0 2.194730 1.183732 0.920838 11 6 0 1.482304 -0.724060 0.211734 12 1 0 2.195699 -1.181802 0.921165 13 1 0 0.772219 -2.599503 -0.506565 14 1 0 0.770134 2.599871 -0.507329 15 1 0 -0.018378 1.108082 -1.270500 16 1 0 -0.017508 -1.108572 -1.270156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.071559 0.000000 3 C 3.664238 3.008870 0.000000 4 C 1.326518 3.664081 3.071648 0.000000 5 H 1.098757 2.818573 3.937605 2.131102 0.000000 6 H 1.098478 3.361149 4.343361 2.130956 1.848955 7 H 2.131103 3.937870 2.817986 1.098758 2.513594 8 H 2.130956 4.342791 3.361722 1.098477 3.120381 9 C 3.579517 1.335550 2.478782 3.838860 3.203994 10 H 4.357272 2.114773 3.404387 4.703909 3.749306 11 C 3.838736 2.478782 1.335550 3.579781 3.729238 12 H 4.703679 3.404387 2.114773 4.357717 4.472289 13 H 4.427546 4.104783 1.097727 3.564536 4.779868 14 H 3.564346 1.097727 4.104783 4.427351 3.127717 15 H 2.674968 1.098281 2.806393 3.177101 2.829040 16 H 3.177485 2.806395 1.098282 2.674707 3.684174 6 7 8 9 10 6 H 0.000000 7 H 3.120383 0.000000 8 H 2.513590 1.848956 0.000000 9 C 4.192788 3.729760 4.607067 0.000000 10 H 5.004121 4.473138 5.567131 1.105329 0.000000 11 C 4.607007 3.204215 4.193372 1.449271 2.156398 12 H 5.566942 3.749806 5.005058 2.156398 2.365535 13 H 5.145416 3.126921 3.661404 3.474588 4.286477 14 H 3.660401 4.780307 5.144637 2.130131 2.464667 15 H 2.761420 3.683960 3.632297 2.143194 3.115370 16 H 3.633228 2.828020 2.761335 2.793889 3.866408 11 12 13 14 15 11 C 0.000000 12 H 1.105329 0.000000 13 H 2.130131 2.464667 0.000000 14 H 3.474588 4.286477 5.199374 0.000000 15 H 2.793888 3.866407 3.867147 1.851921 0.000000 16 H 2.143195 3.115371 1.851922 3.867148 2.216654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845347 2.2996931 1.6596030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8743908259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000435 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000302 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775635605604E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035818 0.000130401 -0.000127058 2 6 0.000246837 -0.000058261 0.000412469 3 6 0.000246617 0.000058575 0.000412421 4 6 -0.001035314 -0.000131186 -0.000127185 5 1 -0.000072390 -0.000075180 -0.000220543 6 1 -0.000103187 -0.000074505 0.000199708 7 1 -0.000072390 0.000075396 -0.000220510 8 1 -0.000103186 0.000074144 0.000199709 9 6 0.000843937 0.000057602 -0.000304808 10 1 0.000085093 -0.000016082 -0.000117721 11 6 0.000843636 -0.000057081 -0.000304596 12 1 0.000085052 0.000016060 -0.000117600 13 1 0.000023582 0.000003643 0.000025437 14 1 0.000023642 -0.000003626 0.000025403 15 1 0.000011950 0.000017059 0.000132507 16 1 0.000011938 -0.000016959 0.000132366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035818 RMS 0.000309858 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 = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079502605 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 = 8.47987 # 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 -2.109917 0.662548 0.354603 2 6 0 0.718474 1.504695 -0.549765 3 6 0 0.719672 -1.504380 -0.549318 4 6 0 -2.109667 -0.663940 0.353963 5 1 0 -1.544296 1.255779 1.086497 6 1 0 -2.669245 1.256364 -0.381131 7 1 0 -1.543817 -1.257665 1.085280 8 1 0 -2.668774 -1.257255 -0.382343 9 6 0 1.494908 0.725223 0.207330 10 1 0 2.217445 1.183666 0.907005 11 6 0 1.495489 -0.724066 0.207542 12 1 0 2.218396 -1.181725 0.907346 13 1 0 0.776542 -2.599594 -0.501565 14 1 0 0.774469 2.599968 -0.502335 15 1 0 -0.024816 1.108305 -1.254534 16 1 0 -0.023934 -1.108792 -1.254206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086566 0.000000 3 C 3.676850 3.009075 0.000000 4 C 1.326488 3.676694 3.086652 0.000000 5 H 1.098872 2.803469 3.926821 2.131096 0.000000 6 H 1.098531 3.400992 4.374329 2.130975 1.849174 7 H 2.131097 3.927080 2.802885 1.098873 2.513445 8 H 2.130975 4.373767 3.401546 1.098531 3.120462 9 C 3.608377 1.335522 2.478838 3.865778 3.207988 10 H 4.393492 2.114746 3.404379 4.737447 3.766711 11 C 3.865653 2.478838 1.335522 3.608629 3.732645 12 H 4.737210 3.404378 2.114746 4.393912 4.486800 13 H 4.439171 4.104983 1.097729 3.578951 4.772016 14 H 3.578774 1.097729 4.104983 4.438984 3.115750 15 H 2.671268 1.098319 2.806727 3.174070 2.794816 16 H 3.174467 2.806728 1.098319 2.671027 3.658085 6 7 8 9 10 6 H 0.000000 7 H 3.120463 0.000000 8 H 2.513619 1.849175 0.000000 9 C 4.238935 3.733161 4.649106 0.000000 10 H 5.054139 4.487646 5.612098 1.105339 0.000000 11 C 4.649048 3.208197 4.239497 1.449289 2.156365 12 H 5.611906 3.767184 5.055040 2.156365 2.365391 13 H 5.172656 3.114951 3.699499 3.474621 4.286412 14 H 3.698531 4.772452 5.171894 2.130100 2.464615 15 H 2.788864 3.657856 3.653369 2.143213 3.115392 16 H 3.654298 2.793815 2.788793 2.794026 3.866520 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 H 2.130100 2.464615 0.000000 14 H 3.474621 4.286412 5.199563 0.000000 15 H 2.794025 3.866518 3.867512 1.851950 0.000000 16 H 2.143213 3.115392 1.851950 3.867513 2.217097 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997323 2.2714840 1.6424334 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7258805546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000428 0.000000 0.000091 Rot= 1.000000 0.000000 -0.000313 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773855043915E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-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 -0.000987776 0.000158620 -0.000135546 2 6 0.000233831 -0.000060203 0.000415936 3 6 0.000233685 0.000060479 0.000415767 4 6 -0.000987325 -0.000159365 -0.000135600 5 1 -0.000087844 -0.000091498 -0.000255490 6 1 -0.000079953 -0.000090918 0.000233970 7 1 -0.000087853 0.000091738 -0.000255407 8 1 -0.000079967 0.000090532 0.000234012 9 6 0.000807399 0.000058526 -0.000298963 10 1 0.000079389 -0.000015926 -0.000115915 11 6 0.000807034 -0.000057999 -0.000298661 12 1 0.000079360 0.000015879 -0.000115732 13 1 0.000021505 0.000003612 0.000026336 14 1 0.000021564 -0.000003600 0.000026299 15 1 0.000013490 0.000016216 0.000129603 16 1 0.000013463 -0.000016095 0.000129389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987776 RMS 0.000301628 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 = 0.097596263 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72931 # 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 -2.125166 0.662528 0.352463 2 6 0 0.721672 1.504783 -0.543704 3 6 0 0.722869 -1.504463 -0.543262 4 6 0 -2.124911 -0.663932 0.351824 5 1 0 -1.537436 1.255697 1.066972 6 1 0 -2.706612 1.256370 -0.365984 7 1 0 -1.536949 -1.257562 1.065761 8 1 0 -2.706130 -1.257304 -0.367192 9 6 0 1.507835 0.725236 0.203158 10 1 0 2.239639 1.183609 0.893192 11 6 0 1.508408 -0.724071 0.203375 12 1 0 2.240566 -1.181659 0.893554 13 1 0 0.780597 -2.599671 -0.496356 14 1 0 0.778537 2.600049 -0.497131 15 1 0 -0.030985 1.108490 -1.238572 16 1 0 -0.030085 -1.108974 -1.238266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.101127 0.000000 3 C 3.689103 3.009246 0.000000 4 C 1.326461 3.688947 3.101213 0.000000 5 H 1.098999 2.785658 3.914118 2.131088 0.000000 6 H 1.098586 3.441863 4.406242 2.131005 1.849415 7 H 2.131089 3.914370 2.785084 1.099000 2.513259 8 H 2.131005 4.405690 3.442401 1.098586 3.120553 9 C 3.636608 1.335496 2.478886 3.892137 3.209554 10 H 4.428932 2.114722 3.404368 4.770302 3.781758 11 C 3.892011 2.478885 1.335496 3.636848 3.733959 12 H 4.770055 3.404368 2.114721 4.429323 4.499342 13 H 4.450381 4.105149 1.097730 3.592836 4.762471 14 H 3.592671 1.097730 4.105149 4.450203 3.101199 15 H 2.667558 1.098354 2.807005 3.171019 2.758006 16 H 3.171435 2.807005 1.098355 2.667347 3.630137 6 7 8 9 10 6 H 0.000000 7 H 3.120554 0.000000 8 H 2.513674 1.849416 0.000000 9 C 4.285743 3.734472 4.691830 0.000000 10 H 5.104529 4.500191 5.657496 1.105346 0.000000 11 C 4.691771 3.209754 4.286283 1.449307 2.156337 12 H 5.657295 3.782200 5.105390 2.156337 2.365268 13 H 5.200641 3.100400 3.738435 3.474651 4.286357 14 H 3.737505 4.762906 5.199901 2.130072 2.464573 15 H 2.818201 3.629886 3.675960 2.143231 3.115412 16 H 3.676890 2.757037 2.818153 2.794142 3.866613 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 H 2.130072 2.464572 0.000000 14 H 3.474651 4.286356 5.199721 0.000000 15 H 2.794141 3.866612 3.867816 1.851975 0.000000 16 H 2.143231 3.115413 1.851975 3.867817 2.217464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154630 2.2444280 1.6258146 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5852683629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000421 0.000000 0.000089 Rot= 1.000000 0.000000 -0.000321 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772112470329E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946624 0.000188420 -0.000139952 2 6 0.000227129 -0.000060443 0.000412658 3 6 0.000227076 0.000060680 0.000412338 4 6 -0.000946270 -0.000189128 -0.000139923 5 1 -0.000108769 -0.000108641 -0.000289643 6 1 -0.000052459 -0.000108350 0.000268574 7 1 -0.000108785 0.000108890 -0.000289495 8 1 -0.000052484 0.000107955 0.000268670 9 6 0.000771640 0.000058030 -0.000290601 10 1 0.000074218 -0.000015397 -0.000112347 11 6 0.000771216 -0.000057491 -0.000290199 12 1 0.000074199 0.000015328 -0.000112095 13 1 0.000020018 0.000003489 0.000026844 14 1 0.000020077 -0.000003479 0.000026803 15 1 0.000014928 0.000014976 0.000124330 16 1 0.000014889 -0.000014838 0.000124039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946624 RMS 0.000295000 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 = 0.118866032 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 = 8.97874 # 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 -2.140155 0.662510 0.350262 2 6 0 0.724875 1.504853 -0.537641 3 6 0 0.726073 -1.504529 -0.537204 4 6 0 -2.139897 -0.663925 0.349628 5 1 0 -1.529283 1.255598 1.045372 6 1 0 -2.744786 1.256386 -0.348838 7 1 0 -1.528791 -1.257439 1.044171 8 1 0 -2.744298 -1.257367 -0.350039 9 6 0 1.520484 0.725249 0.199045 10 1 0 2.261177 1.183563 0.879573 11 6 0 1.521049 -0.724077 0.199268 12 1 0 2.262074 -1.181604 0.879964 13 1 0 0.784486 -2.599732 -0.491023 14 1 0 0.782441 2.600116 -0.491803 15 1 0 -0.036644 1.108634 -1.222879 16 1 0 -0.035720 -1.109115 -1.222604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.115495 0.000000 3 C 3.701205 3.009382 0.000000 4 C 1.326435 3.701049 3.115585 0.000000 5 H 1.099134 2.765733 3.899932 2.131074 0.000000 6 H 1.098639 3.483666 4.439031 2.131042 1.849668 7 H 2.131075 3.900179 2.765179 1.099136 2.513037 8 H 2.131042 4.438493 3.484192 1.098639 3.120645 9 C 3.664298 1.335471 2.478923 3.918019 3.209146 10 H 4.463563 2.114698 3.404356 4.802448 3.794768 11 C 3.917887 2.478923 1.335471 3.664526 3.733567 12 H 4.802183 3.404356 2.114698 4.463922 4.510177 13 H 4.461335 4.105283 1.097732 3.606392 4.751589 14 H 3.606239 1.097732 4.105283 4.461169 3.084591 15 H 2.664311 1.098386 2.807224 3.168346 2.719288 16 H 3.168787 2.807224 1.098386 2.664145 3.600876 6 7 8 9 10 6 H 0.000000 7 H 3.120646 0.000000 8 H 2.513753 1.849670 0.000000 9 C 4.332992 3.734082 4.735042 0.000000 10 H 5.154995 4.511036 5.703058 1.105350 0.000000 11 C 4.734976 3.209339 4.333511 1.449326 2.156316 12 H 5.702842 3.795178 5.155813 2.156315 2.365167 13 H 5.229305 3.083800 3.778113 3.474677 4.286312 14 H 3.777219 4.752025 5.228591 2.130048 2.464540 15 H 2.849528 3.600600 3.700162 2.143245 3.115430 16 H 3.701095 2.718369 2.849517 2.794234 3.866685 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 H 2.130048 2.464540 0.000000 14 H 3.474677 4.286312 5.199848 0.000000 15 H 2.794233 3.866684 3.868055 1.851996 0.000000 16 H 2.143245 3.115430 1.851995 3.868055 2.217749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315259 2.2182787 1.6096557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4507005542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000414 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770407779752E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913083 0.000217257 -0.000139190 2 6 0.000227480 -0.000058866 0.000400828 3 6 0.000227526 0.000059059 0.000400344 4 6 -0.000912862 -0.000217932 -0.000139072 5 1 -0.000134159 -0.000125070 -0.000319253 6 1 -0.000021691 -0.000125382 0.000300037 7 1 -0.000134172 0.000125304 -0.000319032 8 1 -0.000021723 0.000124998 0.000300200 9 6 0.000736489 0.000055959 -0.000279134 10 1 0.000069588 -0.000014474 -0.000106798 11 6 0.000736011 -0.000055397 -0.000278622 12 1 0.000069581 0.000014383 -0.000106469 13 1 0.000019203 0.000003277 0.000026804 14 1 0.000019263 -0.000003270 0.000026756 15 1 0.000016302 0.000013350 0.000116488 16 1 0.000016250 -0.000013195 0.000116113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913083 RMS 0.000289546 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 = 0.138384506 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22819 # 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 -2.155037 0.662492 0.348092 2 6 0 0.728226 1.504906 -0.531699 3 6 0 0.729427 -1.504576 -0.531271 4 6 0 -2.154778 -0.663919 0.347465 5 1 0 -1.520468 1.255484 1.021943 6 1 0 -2.783462 1.256409 -0.329736 7 1 0 -1.519976 -1.257298 1.020758 8 1 0 -2.782971 -1.257441 -0.330924 9 6 0 1.532867 0.725261 0.195023 10 1 0 2.281954 1.183527 0.866336 11 6 0 1.533421 -0.724083 0.195255 12 1 0 2.282813 -1.181561 0.866764 13 1 0 0.788349 -2.599777 -0.485674 14 1 0 0.786318 2.600166 -0.486459 15 1 0 -0.041531 1.108736 -1.207744 16 1 0 -0.040574 -1.109212 -1.207510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.130000 0.000000 3 C 3.713435 3.009483 0.000000 4 C 1.326411 3.713279 3.130099 0.000000 5 H 1.099270 2.744565 3.884898 2.131051 0.000000 6 H 1.098683 3.526258 4.472588 2.131081 1.849917 7 H 2.131051 3.885139 2.744040 1.099271 2.512782 8 H 2.131081 4.472066 3.526776 1.098683 3.120730 9 C 3.691613 1.335446 2.478951 3.943575 3.207457 10 H 4.497437 2.114676 3.404342 4.833929 3.806284 11 C 3.943434 2.478950 1.335446 3.691828 3.732068 12 H 4.833639 3.404342 2.114675 4.497759 4.519758 13 H 4.472257 4.105382 1.097732 3.619898 4.739892 14 H 3.619755 1.097732 4.105381 4.472105 3.066710 15 H 2.662079 1.098414 2.807382 3.166511 2.679607 16 H 3.166984 2.807381 1.098414 2.661971 3.571041 6 7 8 9 10 6 H 0.000000 7 H 3.120730 0.000000 8 H 2.513851 1.849919 0.000000 9 C 4.380432 3.732590 4.778512 0.000000 10 H 5.205222 4.520635 5.748497 1.105351 0.000000 11 C 4.778436 3.207648 4.380933 1.449345 2.156300 12 H 5.748257 3.806659 5.205994 2.156300 2.365088 13 H 5.258548 3.065934 3.818394 3.474700 4.286278 14 H 3.817535 4.740330 5.257865 2.130029 2.464518 15 H 2.882862 3.570734 3.726003 2.143253 3.115442 16 H 3.726941 2.678757 2.882901 2.794299 3.866733 11 12 13 14 15 11 C 0.000000 12 H 1.105350 0.000000 13 H 2.130029 2.464518 0.000000 14 H 3.474699 4.286278 5.199944 0.000000 15 H 2.794299 3.866732 3.868224 1.852012 0.000000 16 H 2.143253 3.115442 1.852011 3.868223 2.217948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476685 2.1927103 1.5938259 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3195202188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000408 0.000000 0.000086 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768745073518E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000887464 0.000241794 -0.000132358 2 6 0.000235091 -0.000055534 0.000379100 3 6 0.000235228 0.000055683 0.000378458 4 6 -0.000887402 -0.000242445 -0.000132154 5 1 -0.000161721 -0.000138802 -0.000340071 6 1 0.000010215 -0.000140112 0.000324185 7 1 -0.000161721 0.000139001 -0.000339779 8 1 0.000010187 0.000139762 0.000324421 9 6 0.000701813 0.000052295 -0.000264175 10 1 0.000065437 -0.000013178 -0.000099214 11 6 0.000701288 -0.000051703 -0.000263552 12 1 0.000065454 0.000013066 -0.000098814 13 1 0.000019121 0.000002995 0.000026053 14 1 0.000019174 -0.000002989 0.000026007 15 1 0.000017688 0.000011417 0.000106169 16 1 0.000017612 -0.000011248 0.000105724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887464 RMS 0.000284521 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 = 0.158256563 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 = 9.47763 # 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 -2.170005 0.662474 0.346055 2 6 0 0.731888 1.504940 -0.526015 3 6 0 0.733093 -1.504604 -0.525599 4 6 0 -2.169746 -0.663913 0.345438 5 1 0 -1.511754 1.255360 0.997102 6 1 0 -2.822279 1.256436 -0.308863 7 1 0 -1.511265 -1.257146 0.995938 8 1 0 -2.821788 -1.257520 -0.310033 9 6 0 1.545017 0.725274 0.191128 10 1 0 2.301894 1.183503 0.853668 11 6 0 1.545560 -0.724090 0.191370 12 1 0 2.302712 -1.181530 0.854141 13 1 0 0.792349 -2.599805 -0.480437 14 1 0 0.790333 2.600200 -0.481229 15 1 0 -0.045384 1.108792 -1.193456 16 1 0 -0.044390 -1.109262 -1.193272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.145033 0.000000 3 C 3.726122 3.009545 0.000000 4 C 1.326387 3.725967 3.145146 0.000000 5 H 1.099395 2.723252 3.869801 2.131016 0.000000 6 H 1.098713 3.569455 4.506771 2.131115 1.850141 7 H 2.131016 3.870038 2.722765 1.099396 2.512506 8 H 2.131115 4.506267 3.569972 1.098713 3.120795 9 C 3.718781 1.335422 2.478967 3.969020 3.205376 10 H 4.530676 2.114655 3.404326 4.864854 3.817021 11 C 3.968868 2.478967 1.335422 3.718986 3.730227 12 H 4.864534 3.404326 2.114654 4.530958 4.528688 13 H 4.483425 4.105444 1.097732 3.633698 4.728035 14 H 3.633563 1.097732 4.105443 4.483289 3.048550 15 H 2.661448 1.098437 2.807472 3.166006 2.640126 16 H 3.166515 2.807471 1.098436 2.661410 3.541516 6 7 8 9 10 6 H 0.000000 7 H 3.120795 0.000000 8 H 2.513957 1.850143 0.000000 9 C 4.427798 3.730760 4.821994 0.000000 10 H 5.254898 4.529590 5.793523 1.105349 0.000000 11 C 4.821902 3.205567 4.428282 1.449364 2.156291 12 H 5.793253 3.817361 5.255623 2.156290 2.365032 13 H 5.288249 3.047795 3.859114 3.474718 4.286255 14 H 3.858286 4.728477 5.287601 2.130014 2.464508 15 H 2.918124 3.541174 3.753437 2.143253 3.115448 16 H 3.754381 2.639362 2.918224 2.794334 3.866754 11 12 13 14 15 11 C 0.000000 12 H 1.105348 0.000000 13 H 2.130014 2.464508 0.000000 14 H 3.474717 4.286255 5.200006 0.000000 15 H 2.794334 3.866753 3.868319 1.852023 0.000000 16 H 2.143253 3.115447 1.852022 3.868317 2.218055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2635953 2.1673467 1.5781676 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1884409453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000405 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000320 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767132043782E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869164 0.000258565 -0.000119129 2 6 0.000249163 -0.000050681 0.000347243 3 6 0.000249357 0.000050806 0.000346478 4 6 -0.000869250 -0.000259204 -0.000118854 5 1 -0.000187974 -0.000147833 -0.000348486 6 1 0.000040088 -0.000150497 0.000337116 7 1 -0.000187951 0.000147981 -0.000348140 8 1 0.000040076 0.000150200 0.000337421 9 6 0.000667536 0.000047170 -0.000245669 10 1 0.000061716 -0.000011576 -0.000089800 11 6 0.000666995 -0.000046564 -0.000244976 12 1 0.000061749 0.000011454 -0.000089359 13 1 0.000019754 0.000002670 0.000024482 14 1 0.000019798 -0.000002663 0.000024442 15 1 0.000019097 0.000009315 0.000093854 16 1 0.000019010 -0.000009144 0.000093377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869250 RMS 0.000278987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175513888 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 = 9.72707 # 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 -2.185260 0.662456 0.344257 2 6 0 0.736021 1.504953 -0.520725 3 6 0 0.737231 -1.504612 -0.520323 4 6 0 -2.185004 -0.663906 0.343652 5 1 0 -1.503934 1.255236 0.971401 6 1 0 -2.860855 1.256461 -0.286555 7 1 0 -1.503451 -1.256992 0.970262 8 1 0 -2.860368 -1.257598 -0.287702 9 6 0 1.556981 0.725287 0.187392 10 1 0 2.320955 1.183490 0.841747 11 6 0 1.557513 -0.724096 0.187644 12 1 0 2.321728 -1.181510 0.842269 13 1 0 0.796667 -2.599815 -0.475460 14 1 0 0.794664 2.600215 -0.476257 15 1 0 -0.047978 1.108799 -1.180279 16 1 0 -0.046943 -1.109263 -1.180150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.160993 0.000000 3 C 3.739604 3.009565 0.000000 4 C 1.326363 3.739450 3.161122 0.000000 5 H 1.099501 2.702997 3.855492 2.130970 0.000000 6 H 1.098723 3.613045 4.541408 2.131137 1.850322 7 H 2.130969 3.855725 2.702556 1.099502 2.512228 8 H 2.131138 4.540924 3.613564 1.098723 3.120831 9 C 3.746055 1.335397 2.478971 3.994587 3.203860 10 H 4.563436 2.114636 3.404307 4.895369 3.827758 11 C 3.994422 2.478971 1.335397 3.746250 3.728872 12 H 4.895015 3.404307 2.114635 4.563679 4.537631 13 H 4.495135 4.105466 1.097732 3.648157 4.716735 14 H 3.648027 1.097732 4.105465 4.495015 3.031210 15 H 2.662970 1.098454 2.807492 3.167291 2.602110 16 H 3.167839 2.807490 1.098454 2.663009 3.513239 6 7 8 9 10 6 H 0.000000 7 H 3.120830 0.000000 8 H 2.514059 1.850323 0.000000 9 C 4.474823 3.729418 4.865235 0.000000 10 H 5.303729 4.538562 5.837865 1.105345 0.000000 11 C 4.865125 3.204054 4.475293 1.449383 2.156288 12 H 5.837561 3.828064 5.304408 2.156288 2.365000 13 H 5.318272 3.030483 3.900090 3.474731 4.286244 14 H 3.899292 4.717181 5.317662 2.130003 2.464510 15 H 2.955135 3.512862 3.782336 2.143244 3.115447 16 H 3.783287 2.601443 2.955304 2.794336 3.866746 11 12 13 14 15 11 C 0.000000 12 H 1.105344 0.000000 13 H 2.130004 2.464510 0.000000 14 H 3.474730 4.286244 5.200031 0.000000 15 H 2.794337 3.866746 3.868335 1.852029 0.000000 16 H 2.143244 3.115446 1.852028 3.868333 2.218063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2789912 2.1418221 1.5625246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0540006231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000403 0.000000 0.000084 Rot= 1.000000 0.000000 -0.000308 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765577801600E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856212 0.000265000 -0.000100195 2 6 0.000267505 -0.000044725 0.000306793 3 6 0.000267734 0.000044847 0.000305947 4 6 -0.000856403 -0.000265635 -0.000099874 5 1 -0.000208963 -0.000150775 -0.000342929 6 1 0.000064369 -0.000154922 0.000336564 7 1 -0.000208916 0.000150871 -0.000342561 8 1 0.000064380 0.000154686 0.000336916 9 6 0.000633722 0.000040904 -0.000224119 10 1 0.000058372 -0.000009777 -0.000079068 11 6 0.000633175 -0.000040302 -0.000223383 12 1 0.000058405 0.000009656 -0.000078611 13 1 0.000020961 0.000002331 0.000022112 14 1 0.000021008 -0.000002321 0.000022069 15 1 0.000020471 0.000007230 0.000080413 16 1 0.000020391 -0.000007068 0.000079926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856403 RMS 0.000272110 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 = 0.188378641 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97650 # 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 -2.200968 0.662438 0.342788 2 6 0 0.740753 1.504944 -0.515950 3 6 0 0.741969 -1.504596 -0.515563 4 6 0 -2.200715 -0.663900 0.342196 5 1 0 -1.497682 1.255119 0.945446 6 1 0 -2.898832 1.256478 -0.263245 7 1 0 -1.497205 -1.256848 0.944333 8 1 0 -2.898350 -1.257667 -0.264367 9 6 0 1.568797 0.725300 0.183846 10 1 0 2.339116 1.183489 0.830721 11 6 0 1.569317 -0.724103 0.184112 12 1 0 2.339842 -1.181504 0.831298 13 1 0 0.801459 -2.599804 -0.470889 14 1 0 0.799470 2.600210 -0.471691 15 1 0 -0.049157 1.108757 -1.168412 16 1 0 -0.048080 -1.109213 -1.168343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.178203 0.000000 3 C 3.754155 3.009540 0.000000 4 C 1.326338 3.754002 3.178350 0.000000 5 H 1.099582 2.684899 3.842735 2.130916 0.000000 6 H 1.098714 3.656798 4.576311 2.131144 1.850448 7 H 2.130915 3.842965 2.684507 1.099583 2.511968 8 H 2.131145 4.575848 3.657321 1.098714 3.120835 9 C 3.773638 1.335372 2.478962 4.020469 3.203754 10 H 4.595861 2.114621 3.404286 4.925603 3.839181 11 C 4.020289 2.478962 1.335372 3.773825 3.728730 12 H 4.925212 3.404286 2.114620 4.596062 4.547169 13 H 4.507645 4.105444 1.097731 3.663589 4.706643 14 H 3.663464 1.097731 4.105443 4.507542 3.015702 15 H 2.667062 1.098466 2.807438 3.170718 2.566719 16 H 3.171308 2.807435 1.098466 2.667184 3.487050 6 7 8 9 10 6 H 0.000000 7 H 3.120835 0.000000 8 H 2.514145 1.850450 0.000000 9 C 4.521255 3.729292 4.907999 0.000000 10 H 5.351466 4.548133 5.881285 1.105339 0.000000 11 C 4.907869 3.203952 4.521711 1.449402 2.156294 12 H 5.880942 3.839451 5.352096 2.156294 2.364994 13 H 5.348474 3.015003 3.941139 3.474737 4.286243 14 H 3.940369 4.707095 5.347904 2.129996 2.464525 15 H 2.993626 3.486635 3.812501 2.143226 3.115440 16 H 3.813461 2.566157 2.993869 2.794306 3.866710 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 H 2.129996 2.464525 0.000000 14 H 3.474737 4.286244 5.200014 0.000000 15 H 2.794307 3.866710 3.868269 1.852032 0.000000 16 H 2.143225 3.115438 1.852030 3.868266 2.217970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935607 2.1158644 1.5467807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9132730145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000403 0.000000 0.000083 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764089872602E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845327 0.000260728 -0.000077476 2 6 0.000286828 -0.000038214 0.000261150 3 6 0.000287047 0.000038339 0.000260295 4 6 -0.000845550 -0.000261368 -0.000077146 5 1 -0.000221787 -0.000147600 -0.000325011 6 1 0.000080514 -0.000152984 0.000323257 7 1 -0.000221724 0.000147659 -0.000324659 8 1 0.000080549 0.000152802 0.000323622 9 6 0.000600470 0.000033997 -0.000200615 10 1 0.000055339 -0.000007930 -0.000067774 11 6 0.000599926 -0.000033408 -0.000199862 12 1 0.000055375 0.000007813 -0.000067317 13 1 0.000022484 0.000001999 0.000019130 14 1 0.000022529 -0.000001986 0.000019089 15 1 0.000021703 0.000005342 0.000066896 16 1 0.000021624 -0.000005188 0.000066421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845550 RMS 0.000263518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195574319 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 = 10.22590 # 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 -2.217213 0.662419 0.341705 2 6 0 0.746152 1.504911 -0.511773 3 6 0 0.747373 -1.504557 -0.511400 4 6 0 -2.216962 -0.663893 0.341127 5 1 0 -1.493407 1.255019 0.919751 6 1 0 -2.935940 1.256483 -0.239360 7 1 0 -1.492935 -1.256722 0.918663 8 1 0 -2.935464 -1.257723 -0.240457 9 6 0 1.580481 0.725312 0.180522 10 1 0 2.356370 1.183502 0.820694 11 6 0 1.580988 -0.724109 0.180800 12 1 0 2.357047 -1.181511 0.821328 13 1 0 0.806829 -2.599770 -0.466843 14 1 0 0.804854 2.600183 -0.467651 15 1 0 -0.048869 1.108665 -1.157973 16 1 0 -0.047749 -1.109113 -1.157965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.196834 0.000000 3 C 3.769926 3.009468 0.000000 4 C 1.326312 3.769774 3.196999 0.000000 5 H 1.099639 2.669706 3.832043 2.130859 0.000000 6 H 1.098690 3.700503 4.611306 2.131136 1.850525 7 H 2.130858 3.832268 2.669361 1.099640 2.511741 8 H 2.131137 4.610863 3.701031 1.098690 3.120814 9 C 3.801633 1.335348 2.478939 4.046759 3.205595 10 H 4.628025 2.114610 3.404263 4.955625 3.851715 11 C 4.046563 2.478939 1.335348 3.801809 3.730268 12 H 4.955196 3.404263 2.114610 4.628183 4.557671 13 H 4.521111 4.105375 1.097730 3.680182 4.698204 14 H 3.680065 1.097730 4.105375 4.521027 3.002725 15 H 2.673927 1.098473 2.807309 3.176459 2.534768 16 H 3.177091 2.807306 1.098472 2.674132 3.463517 6 7 8 9 10 6 H 0.000000 7 H 3.120814 0.000000 8 H 2.514206 1.850527 0.000000 9 C 4.566892 3.730844 4.950092 0.000000 10 H 5.397924 4.558666 5.923608 1.105333 0.000000 11 C 4.949941 3.205795 4.567334 1.449421 2.156307 12 H 5.923224 3.851947 5.398506 2.156307 2.365013 13 H 5.378731 3.002053 3.982097 3.474736 4.286254 14 H 3.981355 4.698661 5.378200 2.129992 2.464552 15 H 3.033296 3.463062 3.843704 2.143201 3.115429 16 H 3.844675 2.534312 3.033612 2.794244 3.866648 11 12 13 14 15 11 C 0.000000 12 H 1.105333 0.000000 13 H 2.129993 2.464553 0.000000 14 H 3.474735 4.286254 5.199953 0.000000 15 H 2.794245 3.866648 3.868122 1.852029 0.000000 16 H 2.143200 3.115427 1.852028 3.868119 2.217779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070812 2.0893657 1.5308914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7645784206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000402 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000271 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762671933412E-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=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832795 0.000248336 -0.000053755 2 6 0.000303714 -0.000031734 0.000214754 3 6 0.000303891 0.000031881 0.000213953 4 6 -0.000832963 -0.000248979 -0.000053460 5 1 -0.000226250 -0.000139985 -0.000299441 6 1 0.000088556 -0.000146046 0.000301252 7 1 -0.000226184 0.000140027 -0.000299134 8 1 0.000088609 0.000145896 0.000301596 9 6 0.000567789 0.000027076 -0.000176606 10 1 0.000052524 -0.000006176 -0.000056755 11 6 0.000567259 -0.000026523 -0.000175874 12 1 0.000052552 0.000006071 -0.000056324 13 1 0.000023981 0.000001690 0.000015886 14 1 0.000024026 -0.000001673 0.000015845 15 1 0.000022679 0.000003759 0.000054251 16 1 0.000022611 -0.000003622 0.000053813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832963 RMS 0.000253487 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 = 0.197100934 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47530 # 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 -2.233981 0.662400 0.341024 2 6 0 0.752209 1.504856 -0.508224 3 6 0 0.753435 -1.504494 -0.507866 4 6 0 -2.233731 -0.663887 0.340458 5 1 0 -1.491184 1.254936 0.894602 6 1 0 -2.972048 1.256476 -0.215198 7 1 0 -1.490713 -1.256614 0.893536 8 1 0 -2.971574 -1.257767 -0.216271 9 6 0 1.592025 0.725324 0.177438 10 1 0 2.372726 1.183527 0.811712 11 6 0 1.592518 -0.724115 0.177730 12 1 0 2.373356 -1.181531 0.812403 13 1 0 0.812798 -2.599714 -0.463384 14 1 0 0.810839 2.600134 -0.464199 15 1 0 -0.047166 1.108529 -1.148982 16 1 0 -0.046006 -1.108968 -1.149034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.216875 0.000000 3 C 3.786911 3.009350 0.000000 4 C 1.326287 3.786759 3.217054 0.000000 5 H 1.099679 2.657667 3.823570 2.130806 0.000000 6 H 1.098660 3.744015 4.646271 2.131117 1.850572 7 H 2.130805 3.823787 2.657362 1.099680 2.511550 8 H 2.131117 4.645846 3.744543 1.098660 3.120780 9 C 3.830018 1.335325 2.478903 4.073437 3.209515 10 H 4.659921 2.114606 3.404239 4.985425 3.865459 11 C 4.073228 2.478904 1.335325 3.830182 3.733600 12 H 4.984960 3.404240 2.114606 4.660036 4.569222 13 H 4.535562 4.105262 1.097729 3.697963 4.691565 14 H 3.697854 1.097729 4.105261 4.535495 2.992525 15 H 2.683526 1.098474 2.807112 3.184487 2.506563 16 H 3.185161 2.807109 1.098473 2.683808 3.442823 6 7 8 9 10 6 H 0.000000 7 H 3.120779 0.000000 8 H 2.514243 1.850574 0.000000 9 C 4.611621 3.734186 4.991402 0.000000 10 H 5.443021 4.570246 5.964747 1.105327 0.000000 11 C 4.991232 3.209712 4.612046 1.449439 2.156328 12 H 5.964326 3.865650 5.443552 2.156329 2.365058 13 H 5.408961 2.991875 4.022855 3.474726 4.286275 14 H 4.022146 4.692024 5.408467 2.129991 2.464592 15 H 3.073887 3.442326 3.875754 2.143171 3.115417 16 H 3.876738 2.506206 3.074271 2.794155 3.866564 11 12 13 14 15 11 C 0.000000 12 H 1.105326 0.000000 13 H 2.129991 2.464592 0.000000 14 H 3.474726 4.286275 5.199848 0.000000 15 H 2.794156 3.866565 3.867899 1.852022 0.000000 16 H 2.143170 3.115415 1.852021 3.867896 2.217497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194433 2.0623922 1.5148868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6077847137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000399 0.000000 0.000075 Rot= 1.000000 0.000000 -0.000249 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761323640801E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-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=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815833 0.000232557 -0.000031759 2 6 0.000315844 -0.000025792 0.000171538 3 6 0.000315967 0.000025965 0.000170830 4 6 -0.000815881 -0.000233192 -0.000031534 5 1 -0.000225092 -0.000130721 -0.000272189 6 1 0.000091358 -0.000136845 0.000276395 7 1 -0.000225037 0.000130771 -0.000271944 8 1 0.000091416 0.000136702 0.000276690 9 6 0.000535567 0.000020755 -0.000153477 10 1 0.000049779 -0.000004634 -0.000046687 11 6 0.000535050 -0.000020252 -0.000152778 12 1 0.000049792 0.000004545 -0.000046295 13 1 0.000025163 0.000001413 0.000012750 14 1 0.000025211 -0.000001393 0.000012707 15 1 0.000023374 0.000002515 0.000043073 16 1 0.000023323 -0.000002395 0.000042680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815881 RMS 0.000242745 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 = 0.194811898 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 = 10.72469 # 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 -2.251190 0.662381 0.340721 2 6 0 0.758861 1.504780 -0.505287 3 6 0 0.760091 -1.504411 -0.504941 4 6 0 -2.250939 -0.663881 0.340164 5 1 0 -1.490809 1.254869 0.870009 6 1 0 -3.007166 1.256459 -0.190848 7 1 0 -1.490335 -1.256524 0.868960 8 1 0 -3.006690 -1.257800 -0.191902 9 6 0 1.603403 0.725335 0.174607 10 1 0 2.388207 1.183563 0.803768 11 6 0 1.603884 -0.724120 0.174912 12 1 0 2.388790 -1.181562 0.804516 13 1 0 0.819324 -2.599638 -0.460511 14 1 0 0.817382 2.600065 -0.461334 15 1 0 -0.044172 1.108356 -1.141387 16 1 0 -0.042974 -1.108787 -1.141497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.238174 0.000000 3 C 3.804989 3.009192 0.000000 4 C 1.326262 3.804836 3.238363 0.000000 5 H 1.099712 2.648567 3.817154 2.130759 0.000000 6 H 1.098633 3.787280 4.681162 2.131093 1.850610 7 H 2.130758 3.817359 2.648295 1.099713 2.511393 8 H 2.131094 4.680751 3.787803 1.098633 3.120746 9 C 3.858684 1.335305 2.478856 4.100400 3.215297 10 H 4.691487 2.114609 3.404215 5.014943 3.880237 11 C 4.100179 2.478857 1.335305 3.858834 3.738540 12 H 5.014444 3.404216 2.114609 4.691556 4.581678 13 H 4.550911 4.105108 1.097728 3.716820 4.686600 14 H 3.716725 1.097728 4.105108 4.550861 2.984924 15 H 2.695638 1.098470 2.806858 3.194626 2.481922 16 H 3.195344 2.806855 1.098469 2.695991 3.424799 6 7 8 9 10 6 H 0.000000 7 H 3.120745 0.000000 8 H 2.514259 1.850612 0.000000 9 C 4.655426 3.739131 5.031909 0.000000 10 H 5.486768 4.582724 6.004709 1.105321 0.000000 11 C 5.031725 3.215485 4.655831 1.449455 2.156357 12 H 6.004252 3.880384 5.487246 2.156357 2.365125 13 H 5.439139 2.984288 4.063381 3.474709 4.286304 14 H 4.062709 4.687058 5.438680 2.129991 2.464641 15 H 3.115252 3.424257 3.908546 2.143139 3.115405 16 H 3.909547 2.481655 3.115694 2.794045 3.866466 11 12 13 14 15 11 C 0.000000 12 H 1.105320 0.000000 13 H 2.129992 2.464642 0.000000 14 H 3.474709 4.286305 5.199704 0.000000 15 H 2.794047 3.866467 3.867614 1.852010 0.000000 16 H 2.143138 3.115403 1.852009 3.867611 2.217143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306479 2.0351286 1.4988460 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4440028420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000395 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760042172977E-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=2.07D-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 -0.000793449 0.000218152 -0.000013193 2 6 0.000322537 -0.000020647 0.000133660 3 6 0.000322612 0.000020838 0.000133056 4 6 -0.000793337 -0.000218764 -0.000013061 5 1 -0.000222362 -0.000122487 -0.000248054 6 1 0.000093047 -0.000128249 0.000253756 7 1 -0.000222327 0.000122562 -0.000247874 8 1 0.000093098 0.000128094 0.000253988 9 6 0.000503651 0.000015401 -0.000132048 10 1 0.000046979 -0.000003359 -0.000037887 11 6 0.000503142 -0.000014951 -0.000131380 12 1 0.000046975 0.000003285 -0.000037533 13 1 0.000025892 0.000001171 0.000009973 14 1 0.000025945 -0.000001149 0.000009925 15 1 0.000023817 0.000001567 0.000033510 16 1 0.000023782 -0.000001463 0.000033162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793449 RMS 0.000232038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191841562 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 = 10.97410 # 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 -2.268726 0.662362 0.340750 2 6 0 0.766021 1.504689 -0.502918 3 6 0 0.767254 -1.504312 -0.502585 4 6 0 -2.268471 -0.663876 0.340200 5 1 0 -1.491937 1.254812 0.845766 6 1 0 -3.041397 1.256436 -0.166212 7 1 0 -1.491454 -1.256444 0.844727 8 1 0 -3.040914 -1.257827 -0.167253 9 6 0 1.614585 0.725346 0.172031 10 1 0 2.402838 1.183608 0.796832 11 6 0 1.615054 -0.724125 0.172350 12 1 0 2.403375 -1.181603 0.797637 13 1 0 0.826325 -2.599548 -0.458182 14 1 0 0.824400 2.599982 -0.459015 15 1 0 -0.040029 1.108158 -1.135109 16 1 0 -0.038794 -1.108580 -1.135275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.260518 0.000000 3 C 3.823985 3.009002 0.000000 4 C 1.326239 3.823829 3.260712 0.000000 5 H 1.099745 2.641924 3.812448 2.130720 0.000000 6 H 1.098615 3.830331 4.716004 2.131072 1.850656 7 H 2.130719 3.812637 2.641675 1.099746 2.511257 8 H 2.131072 4.715604 3.830841 1.098615 3.120720 9 C 3.887485 1.335288 2.478801 4.127511 3.222536 10 H 4.722628 2.114619 3.404193 5.044089 3.895733 11 C 4.127281 2.478801 1.335288 3.887617 3.744740 12 H 5.043558 3.404194 2.114618 4.722651 4.594768 13 H 4.567022 4.104924 1.097726 3.736576 4.683024 14 H 3.736499 1.097726 4.104924 4.566987 2.979489 15 H 2.709978 1.098461 2.806563 3.206649 2.460368 16 H 3.207411 2.806560 1.098460 2.710396 3.409072 6 7 8 9 10 6 H 0.000000 7 H 3.120719 0.000000 8 H 2.514263 1.850658 0.000000 9 C 4.698365 3.745329 5.071662 0.000000 10 H 5.529236 4.595830 6.043550 1.105315 0.000000 11 C 5.071467 3.222708 4.698745 1.449471 2.156391 12 H 6.043060 3.895832 5.529656 2.156392 2.365211 13 H 5.469290 2.978859 4.103704 3.474686 4.286341 14 H 4.103076 4.683476 5.468863 2.129994 2.464698 15 H 3.157366 3.408479 3.942073 2.143107 3.115394 16 H 3.943096 2.460182 3.157858 2.793921 3.866358 11 12 13 14 15 11 C 0.000000 12 H 1.105315 0.000000 13 H 2.129995 2.464698 0.000000 14 H 3.474686 4.286341 5.199531 0.000000 15 H 2.793923 3.866359 3.867284 1.851993 0.000000 16 H 2.143105 3.115393 1.851992 3.867281 2.216738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407613 2.0077978 1.4828624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2749429958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000388 0.000000 0.000061 Rot= 1.000000 0.000000 -0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758823934594E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766193 0.000208170 0.000001520 2 6 0.000324404 -0.000016307 0.000101381 3 6 0.000324441 0.000016507 0.000100874 4 6 -0.000765910 -0.000208746 0.000001551 5 1 -0.000221426 -0.000116920 -0.000229356 6 1 0.000097003 -0.000122155 0.000236013 7 1 -0.000221416 0.000117027 -0.000229234 8 1 0.000097036 0.000121974 0.000236183 9 6 0.000471978 0.000011067 -0.000112480 10 1 0.000044061 -0.000002341 -0.000030315 11 6 0.000471474 -0.000010670 -0.000111835 12 1 0.000044040 0.000002280 -0.000029994 13 1 0.000026174 0.000000960 0.000007629 14 1 0.000026229 -0.000000938 0.000007578 15 1 0.000024061 0.000000847 0.000025398 16 1 0.000024044 -0.000000758 0.000025088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766193 RMS 0.000221869 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 = 0.191314271 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22353 # 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 -2.286477 0.662345 0.341065 2 6 0 0.773608 1.504587 -0.501078 3 6 0 0.774842 -1.504203 -0.500754 4 6 0 -2.286215 -0.663871 0.340518 5 1 0 -1.494209 1.254763 0.821558 6 1 0 -3.074871 1.256411 -0.141075 7 1 0 -1.493711 -1.256369 0.820524 8 1 0 -3.074374 -1.257852 -0.142109 9 6 0 1.625539 0.725356 0.169717 10 1 0 2.416629 1.183659 0.790881 11 6 0 1.625994 -0.724129 0.170050 12 1 0 2.417119 -1.181650 0.791745 13 1 0 0.833717 -2.599448 -0.456344 14 1 0 0.831811 2.599889 -0.457190 15 1 0 -0.034855 1.107945 -1.130086 16 1 0 -0.033584 -1.108358 -1.130308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.283701 0.000000 3 C 3.843730 3.008791 0.000000 4 C 1.326217 3.843567 3.283895 0.000000 5 H 1.099782 2.637190 3.809067 2.130687 0.000000 6 H 1.098607 3.873239 4.750857 2.131055 1.850717 7 H 2.130686 3.809232 2.636955 1.099782 2.511132 8 H 2.131055 4.750462 3.873729 1.098607 3.120706 9 C 3.916273 1.335273 2.478740 4.154629 3.230789 10 H 4.753241 2.114632 3.404172 5.072764 3.911604 11 C 4.154394 2.478740 1.335273 3.916385 3.751819 12 H 5.072203 3.404173 2.114632 4.753215 4.608198 13 H 4.583750 4.104719 1.097725 3.757049 4.680514 14 H 3.756995 1.097725 4.104719 4.583728 2.975724 15 H 2.726287 1.098448 2.806241 3.220346 2.441349 16 H 3.221157 2.806238 1.098447 2.726764 3.395224 6 7 8 9 10 6 H 0.000000 7 H 3.120706 0.000000 8 H 2.514263 1.850719 0.000000 9 C 4.740513 3.752400 5.110727 0.000000 10 H 5.570494 4.609270 6.081329 1.105310 0.000000 11 C 5.110525 3.230938 4.740862 1.449485 2.156430 12 H 6.080810 3.911650 5.570852 2.156430 2.365310 13 H 5.499464 2.975092 4.143887 3.474659 4.286383 14 H 4.143311 4.680955 5.499066 2.129998 2.464759 15 H 3.200294 3.394573 3.976401 2.143075 3.115384 16 H 3.977453 2.441234 3.200826 2.793790 3.866245 11 12 13 14 15 11 C 0.000000 12 H 1.105309 0.000000 13 H 2.129999 2.464759 0.000000 14 H 3.474659 4.286383 5.199338 0.000000 15 H 2.793791 3.866246 3.866925 1.851971 0.000000 16 H 2.143074 3.115383 1.851970 3.866923 2.216303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498603 1.9806040 1.4670222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1023467054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000380 0.000000 0.000053 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) = 0.757665435334E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735358 0.000203707 0.000012858 2 6 0.000322606 -0.000012641 0.000073798 3 6 0.000322622 0.000012840 0.000073370 4 6 -0.000734911 -0.000204237 0.000012791 5 1 -0.000224155 -0.000114552 -0.000216266 6 1 0.000105040 -0.000119272 0.000223597 7 1 -0.000224172 0.000114698 -0.000216194 8 1 0.000105048 0.000119061 0.000223710 9 6 0.000440580 0.000007615 -0.000094492 10 1 0.000041024 -0.000001535 -0.000023752 11 6 0.000440078 -0.000007268 -0.000093860 12 1 0.000040985 0.000001486 -0.000023456 13 1 0.000026102 0.000000779 0.000005663 14 1 0.000026160 -0.000000757 0.000005608 15 1 0.000024174 0.000000292 0.000018451 16 1 0.000024176 -0.000000216 0.000018173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735358 RMS 0.000212518 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 = 0.195032201 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47296 # 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 -2.304345 0.662329 0.341628 2 6 0 0.781556 1.504480 -0.499736 3 6 0 0.782791 -1.504088 -0.499421 4 6 0 -2.304073 -0.663867 0.341082 5 1 0 -1.497327 1.254715 0.797053 6 1 0 -3.107692 1.256386 -0.115180 7 1 0 -1.496809 -1.256295 0.796019 8 1 0 -3.107176 -1.257878 -0.116214 9 6 0 1.636228 0.725366 0.167674 10 1 0 2.429569 1.183715 0.785918 11 6 0 1.636670 -0.724133 0.168022 12 1 0 2.430012 -1.181703 0.786841 13 1 0 0.841432 -2.599343 -0.454956 14 1 0 0.839546 2.599791 -0.455818 15 1 0 -0.028733 1.107726 -1.126290 16 1 0 -0.027426 -1.108129 -1.126568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.307551 0.000000 3 C 3.864083 3.008568 0.000000 4 C 1.326196 3.863911 3.307740 0.000000 5 H 1.099824 2.633885 3.806676 2.130659 0.000000 6 H 1.098610 3.916079 4.785782 2.131044 1.850796 7 H 2.130658 3.806810 2.633655 1.099825 2.511011 8 H 2.131044 4.785389 3.916544 1.098609 3.120704 9 C 3.944914 1.335260 2.478676 4.181628 3.239675 10 H 4.783218 2.114649 3.404153 5.100863 3.927553 11 C 4.181389 2.478676 1.335260 3.945001 3.759449 12 H 5.100275 3.404154 2.114649 4.783139 4.621713 13 H 4.600974 4.104503 1.097724 3.778087 4.678791 14 H 3.778059 1.097724 4.104503 4.600962 2.973195 15 H 2.744371 1.098431 2.805906 3.235567 2.424381 16 H 3.236430 2.805904 1.098430 2.744902 3.382893 6 7 8 9 10 6 H 0.000000 7 H 3.120704 0.000000 8 H 2.514264 1.850798 0.000000 9 C 4.781921 3.760015 5.149149 0.000000 10 H 5.610571 4.622790 6.118069 1.105305 0.000000 11 C 5.148944 3.239794 4.782233 1.449499 2.156471 12 H 6.117522 3.927540 5.610861 2.156472 2.365418 13 H 5.529708 2.972555 4.183991 3.474630 4.286429 14 H 4.183474 4.679214 5.529336 2.130003 2.464822 15 H 3.244138 3.382176 4.011627 2.143044 3.115375 16 H 4.012714 2.424330 3.244704 2.793656 3.866132 11 12 13 14 15 11 C 0.000000 12 H 1.105305 0.000000 13 H 2.130004 2.464822 0.000000 14 H 3.474630 4.286429 5.199134 0.000000 15 H 2.793657 3.866132 3.866553 1.851945 0.000000 16 H 2.143043 3.115373 1.851943 3.866551 2.215856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579975 1.9537115 1.4513967 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9276951571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000371 0.000000 0.000045 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) = 0.756563450245E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-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 -0.000702276 0.000204557 0.000021622 2 6 0.000318321 -0.000009540 0.000049718 3 6 0.000318332 0.000009730 0.000049348 4 6 -0.000701673 -0.000205036 0.000021455 5 1 -0.000231172 -0.000115227 -0.000207792 6 1 0.000117669 -0.000119513 0.000215655 7 1 -0.000231218 0.000115410 -0.000207760 8 1 0.000117648 0.000119271 0.000215721 9 6 0.000409532 0.000004863 -0.000077711 10 1 0.000037864 -0.000000900 -0.000017959 11 6 0.000409024 -0.000004563 -0.000077076 12 1 0.000037804 0.000000862 -0.000017683 13 1 0.000025784 0.000000624 0.000003977 14 1 0.000025845 -0.000000602 0.000003917 15 1 0.000024247 -0.000000132 0.000012410 16 1 0.000024271 0.000000195 0.000012157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702276 RMS 0.000204153 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 = 0.203887410 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 = 11.72240 # 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 -2.322249 0.662313 0.342412 2 6 0 0.789819 1.504370 -0.498881 3 6 0 0.791056 -1.503972 -0.498576 4 6 0 -2.321965 -0.663863 0.341863 5 1 0 -1.501077 1.254667 0.771958 6 1 0 -3.139913 1.256363 -0.088282 7 1 0 -1.500532 -1.256217 0.770916 8 1 0 -3.139373 -1.257908 -0.089320 9 6 0 1.646614 0.725374 0.165919 10 1 0 2.441626 1.183774 0.781968 11 6 0 1.647042 -0.724137 0.166283 12 1 0 2.442019 -1.181758 0.782954 13 1 0 0.849420 -2.599235 -0.453998 14 1 0 0.847556 2.599690 -0.454877 15 1 0 -0.021708 1.107507 -1.123726 16 1 0 -0.020363 -1.107902 -1.124061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.331937 0.000000 3 C 3.884935 3.008342 0.000000 4 C 1.326177 3.884750 3.332119 0.000000 5 H 1.099872 2.631651 3.805025 2.130633 0.000000 6 H 1.098620 3.958901 4.820820 2.131041 1.850892 7 H 2.130633 3.805120 2.631419 1.099873 2.510885 8 H 2.131041 4.820423 3.959332 1.098620 3.120713 9 C 3.973287 1.335250 2.478612 4.208391 3.248906 10 H 4.812446 2.114668 3.404137 5.128279 3.943352 11 C 4.208152 2.478612 1.335250 3.973345 3.767381 12 H 5.127664 3.404137 2.114667 4.812309 4.635115 13 H 4.618599 4.104283 1.097723 3.799571 4.677645 14 H 3.799574 1.097723 4.104283 4.618596 2.971579 15 H 2.764100 1.098411 2.805569 3.252212 2.409108 16 H 3.253135 2.805567 1.098409 2.764683 3.371814 6 7 8 9 10 6 H 0.000000 7 H 3.120713 0.000000 8 H 2.514272 1.850894 0.000000 9 C 4.822594 3.767925 5.186929 0.000000 10 H 5.649440 4.636193 6.153739 1.105300 0.000000 11 C 5.186726 3.248987 4.822864 1.449511 2.156514 12 H 6.153166 3.943273 5.649655 2.156515 2.365532 13 H 5.560051 2.970924 4.224052 3.474600 4.286477 14 H 4.223604 4.678045 5.559703 2.130010 2.464886 15 H 3.288998 3.371021 4.047842 2.143014 3.115364 16 H 4.048973 2.409115 3.289592 2.793522 3.866020 11 12 13 14 15 11 C 0.000000 12 H 1.105300 0.000000 13 H 2.130010 2.464886 0.000000 14 H 3.474599 4.286477 5.198925 0.000000 15 H 2.793522 3.866020 3.866178 1.851914 0.000000 16 H 2.143012 3.115362 1.851912 3.866177 2.215409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651889 1.9272455 1.4360443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7521475778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000360 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755514942242E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.29D-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 -0.000667960 0.000210013 0.000028534 2 6 0.000312472 -0.000006958 0.000028141 3 6 0.000312490 0.000007134 0.000027812 4 6 -0.000667205 -0.000210438 0.000028277 5 1 -0.000242423 -0.000118514 -0.000202604 6 1 0.000134722 -0.000122465 0.000210923 7 1 -0.000242504 0.000118740 -0.000202605 8 1 0.000134665 0.000122188 0.000210948 9 6 0.000378872 0.000002689 -0.000061831 10 1 0.000034562 -0.000000412 -0.000012780 11 6 0.000378352 -0.000002435 -0.000061185 12 1 0.000034480 0.000000384 -0.000012518 13 1 0.000025307 0.000000496 0.000002478 14 1 0.000025370 -0.000000473 0.000002414 15 1 0.000024377 -0.000000438 0.000007115 16 1 0.000024426 0.000000487 0.000006882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667960 RMS 0.000196896 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 = 0.217846927 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 = 11.97184 # 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 -2.340120 0.662299 0.343401 2 6 0 0.798366 1.504260 -0.498518 3 6 0 0.799604 -1.503856 -0.498220 4 6 0 -2.339819 -0.663860 0.342846 5 1 0 -1.505323 1.254617 0.746028 6 1 0 -3.171532 1.256346 -0.060166 7 1 0 -1.504748 -1.256133 0.744974 8 1 0 -3.170962 -1.257946 -0.061215 9 6 0 1.656657 0.725382 0.164472 10 1 0 2.452751 1.183834 0.779075 11 6 0 1.657069 -0.724140 0.164853 12 1 0 2.453091 -1.181816 0.780128 13 1 0 0.857647 -2.599128 -0.453466 14 1 0 0.855805 2.599589 -0.454366 15 1 0 -0.013802 1.107292 -1.122421 16 1 0 -0.012417 -1.107680 -1.122815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.356757 0.000000 3 C 3.906203 3.008116 0.000000 4 C 1.326159 3.906001 3.356928 0.000000 5 H 1.099925 2.630248 3.803947 2.130608 0.000000 6 H 1.098637 4.001713 4.855978 2.131045 1.851001 7 H 2.130608 3.803994 2.630007 1.099926 2.510750 8 H 2.131045 4.855572 4.002105 1.098636 3.120731 9 C 4.001277 1.335241 2.478548 4.234811 3.258284 10 H 4.840808 2.114688 3.404123 5.154900 3.958845 11 C 4.234574 2.478548 1.335241 4.001304 3.775443 12 H 5.154257 3.404123 2.114687 4.840608 4.648270 13 H 4.636552 4.104063 1.097722 3.821409 4.676940 14 H 3.821447 1.097722 4.104063 4.636556 2.970660 15 H 2.785391 1.098388 2.805236 3.270220 2.395295 16 H 3.271211 2.805235 1.098386 2.786026 3.361814 6 7 8 9 10 6 H 0.000000 7 H 3.120732 0.000000 8 H 2.514291 1.851003 0.000000 9 C 4.862488 3.775958 5.224024 0.000000 10 H 5.687015 4.649343 6.188256 1.105297 0.000000 11 C 5.223825 3.258319 4.862709 1.449522 2.156558 12 H 6.187658 3.958693 5.687146 2.156558 2.365650 13 H 5.590496 2.969984 4.264073 3.474569 4.286527 14 H 4.263700 4.677308 5.590169 2.130017 2.464949 15 H 3.334945 3.360931 4.085115 2.142984 3.115354 16 H 4.086301 2.395355 3.335563 2.793390 3.865911 11 12 13 14 15 11 C 0.000000 12 H 1.105297 0.000000 13 H 2.130018 2.464949 0.000000 14 H 3.474569 4.286527 5.198717 0.000000 15 H 2.793391 3.865911 3.865808 1.851881 0.000000 16 H 2.142983 3.115352 1.851879 3.865808 2.214973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714184 1.9013032 1.4210142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5765985402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000348 0.000000 0.000027 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754517027091E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633036 0.000219266 0.000034111 2 6 0.000305647 -0.000004923 0.000008481 3 6 0.000305684 0.000005087 0.000008176 4 6 -0.000632133 -0.000219635 0.000033760 5 1 -0.000257579 -0.000123953 -0.000199429 6 1 0.000155781 -0.000127654 0.000208147 7 1 -0.000257698 0.000124222 -0.000199458 8 1 0.000155684 0.000127341 0.000208138 9 6 0.000348614 0.000001063 -0.000046733 10 1 0.000031076 -0.000000066 -0.000008148 11 6 0.000348073 -0.000000854 -0.000046064 12 1 0.000030963 0.000000049 -0.000007895 13 1 0.000024724 0.000000399 0.000001101 14 1 0.000024792 -0.000000375 0.000001031 15 1 0.000024662 -0.000000620 0.000002500 16 1 0.000024746 0.000000654 0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633036 RMS 0.000190847 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 = 0.236639386 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22127 # 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 -2.357893 0.662287 0.344583 2 6 0 0.807172 1.504152 -0.498655 3 6 0 0.808412 -1.503742 -0.498366 4 6 0 -2.357573 -0.663856 0.344020 5 1 0 -1.509998 1.254561 0.719076 6 1 0 -3.202493 1.256333 -0.030662 7 1 0 -1.509385 -1.256038 0.718003 8 1 0 -3.201886 -1.257992 -0.031729 9 6 0 1.666313 0.725389 0.163354 10 1 0 2.462888 1.183894 0.777288 11 6 0 1.666709 -0.724143 0.163755 12 1 0 2.463170 -1.181874 0.778415 13 1 0 0.866087 -2.599023 -0.453369 14 1 0 0.864270 2.599489 -0.454292 15 1 0 -0.005028 1.107085 -1.122409 16 1 0 -0.003596 -1.107466 -1.122869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.381927 0.000000 3 C 3.927815 3.007894 0.000000 4 C 1.326143 3.927591 3.382083 0.000000 5 H 1.099982 2.629533 3.803344 2.130582 0.000000 6 H 1.098658 4.044483 4.891229 2.131057 1.851122 7 H 2.130581 3.803333 2.629276 1.099984 2.510599 8 H 2.131057 4.890808 4.044828 1.098658 3.120756 9 C 4.028779 1.335234 2.478486 4.260787 3.267691 10 H 4.868187 2.114709 3.404111 5.180613 3.973941 11 C 4.260552 2.478485 1.335234 4.028768 3.783533 12 H 5.179941 3.404111 2.114708 4.867915 4.661094 13 H 4.654774 4.103848 1.097721 3.843525 4.676593 14 H 3.843604 1.097721 4.103848 4.654782 2.970315 15 H 2.808182 1.098362 2.804912 3.289546 2.382803 16 H 3.290616 2.804913 1.098360 2.808871 3.352787 6 7 8 9 10 6 H 0.000000 7 H 3.120757 0.000000 8 H 2.514326 1.851124 0.000000 9 C 4.901512 3.784012 5.260344 0.000000 10 H 5.723161 4.662160 6.221494 1.105294 0.000000 11 C 5.260153 3.267671 4.901676 1.449533 2.156602 12 H 6.220868 3.973706 5.723197 2.156602 2.365768 13 H 5.621014 2.969611 4.304016 3.474540 4.286578 14 H 4.303730 4.676922 5.620707 2.130025 2.465011 15 H 3.382006 3.351799 4.123478 2.142956 3.115343 16 H 4.124731 2.382915 3.382647 2.793264 3.865808 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 H 2.130026 2.465011 0.000000 14 H 3.474539 4.286578 5.198512 0.000000 15 H 2.793263 3.865807 3.865449 1.851845 0.000000 16 H 2.142955 3.115341 1.851843 3.865450 2.214552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766486 1.8759636 1.4063501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4017626523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\TS\(ii)\DA IRC AM1.chk" B after Tr= -0.000334 0.000000 0.000017 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753567045143E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.20D-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 -0.000597801 0.000231592 0.000038614 2 6 0.000298144 -0.000003526 -0.000009472 3 6 0.000298200 0.000003677 -0.000009761 4 6 -0.000596748 -0.000231906 0.000038194 5 1 -0.000276218 -0.000131131 -0.000197159 6 1 0.000180392 -0.000134658 0.000206231 7 1 -0.000276390 0.000131448 -0.000197212 8 1 0.000180243 0.000134305 0.000206195 9 6 0.000318745 0.000000010 -0.000032454 10 1 0.000027352 0.000000128 -0.000004083 11 6 0.000318178 0.000000151 -0.000031757 12 1 0.000027209 -0.000000134 -0.000003847 13 1 0.000024071 0.000000337 -0.000000195 14 1 0.000024140 -0.000000312 -0.000000263 15 1 0.000025183 -0.000000667 -0.000001420 16 1 0.000025301 0.000000685 -0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597801 RMS 0.000186072 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 = 0.259860940 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 = 12.47070 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03630 -12.47070 2 -0.03620 -12.22127 3 -0.03610 -11.97184 4 -0.03600 -11.72240 5 -0.03589 -11.47296 6 -0.03577 -11.22353 7 -0.03565 -10.97410 8 -0.03552 -10.72469 9 -0.03539 -10.47530 10 -0.03525 -10.22590 11 -0.03510 -9.97650 12 -0.03494 -9.72707 13 -0.03478 -9.47763 14 -0.03461 -9.22819 15 -0.03444 -8.97874 16 -0.03427 -8.72931 17 -0.03409 -8.47987 18 -0.03391 -8.23044 19 -0.03372 -7.98101 20 -0.03353 -7.73158 21 -0.03333 -7.48214 22 -0.03312 -7.23270 23 -0.03291 -6.98326 24 -0.03269 -6.73382 25 -0.03245 -6.48437 26 -0.03221 -6.23492 27 -0.03195 -5.98548 28 -0.03168 -5.73604 29 -0.03139 -5.48661 30 -0.03108 -5.23718 31 -0.03074 -4.98777 32 -0.03038 -4.73837 33 -0.02999 -4.48899 34 -0.02954 -4.23963 35 -0.02904 -3.99028 36 -0.02845 -3.74093 37 -0.02777 -3.49157 38 -0.02696 -3.24219 39 -0.02600 -2.99278 40 -0.02485 -2.74335 41 -0.02348 -2.49390 42 -0.02186 -2.24445 43 -0.01996 -1.99501 44 -0.01777 -1.74558 45 -0.01527 -1.49618 46 -0.01246 -1.24680 47 -0.00942 -0.99745 48 -0.00627 -0.74811 49 -0.00328 -0.49877 50 -0.00095 -0.24942 51 0.00000 0.00000 52 -0.00116 0.24949 53 -0.00472 0.49891 54 -0.01037 0.74833 55 -0.01757 0.99774 56 -0.02587 1.24715 57 -0.03492 1.49657 58 -0.04452 1.74599 59 -0.05448 1.99543 60 -0.06462 2.24487 61 -0.07475 2.49432 62 -0.08462 2.74377 63 -0.09393 2.99322 64 -0.10232 3.24267 65 -0.10941 3.49208 66 -0.11476 3.74135 67 -0.11805 3.98943 68 -0.11953 4.22805 69 -0.12039 4.47490 70 -0.12107 4.72428 71 -0.12159 4.97375 72 -0.12199 5.22322 73 -0.12228 5.47269 74 -0.12248 5.72217 75 -0.12260 5.97166 76 -0.12265 6.22119 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357893 0.662287 0.344583 2 6 0 0.807172 1.504152 -0.498655 3 6 0 0.808412 -1.503742 -0.498366 4 6 0 -2.357573 -0.663856 0.344020 5 1 0 -1.509998 1.254561 0.719076 6 1 0 -3.202493 1.256333 -0.030662 7 1 0 -1.509385 -1.256038 0.718003 8 1 0 -3.201886 -1.257992 -0.031729 9 6 0 1.666313 0.725389 0.163354 10 1 0 2.462888 1.183894 0.777288 11 6 0 1.666709 -0.724143 0.163755 12 1 0 2.463170 -1.181874 0.778415 13 1 0 0.866087 -2.599023 -0.453369 14 1 0 0.864270 2.599489 -0.454292 15 1 0 -0.005028 1.107085 -1.122409 16 1 0 -0.003596 -1.107466 -1.122869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.381927 0.000000 3 C 3.927815 3.007894 0.000000 4 C 1.326143 3.927591 3.382083 0.000000 5 H 1.099982 2.629533 3.803344 2.130582 0.000000 6 H 1.098658 4.044483 4.891229 2.131057 1.851122 7 H 2.130581 3.803333 2.629276 1.099984 2.510599 8 H 2.131057 4.890808 4.044828 1.098658 3.120756 9 C 4.028779 1.335234 2.478486 4.260787 3.267691 10 H 4.868187 2.114709 3.404111 5.180613 3.973941 11 C 4.260552 2.478485 1.335234 4.028768 3.783533 12 H 5.179941 3.404111 2.114708 4.867915 4.661094 13 H 4.654774 4.103848 1.097721 3.843525 4.676593 14 H 3.843604 1.097721 4.103848 4.654782 2.970315 15 H 2.808182 1.098362 2.804912 3.289546 2.382803 16 H 3.290616 2.804913 1.098360 2.808871 3.352787 6 7 8 9 10 6 H 0.000000 7 H 3.120757 0.000000 8 H 2.514326 1.851124 0.000000 9 C 4.901512 3.784012 5.260344 0.000000 10 H 5.723161 4.662160 6.221494 1.105294 0.000000 11 C 5.260153 3.267671 4.901676 1.449533 2.156602 12 H 6.220868 3.973706 5.723197 2.156602 2.365768 13 H 5.621014 2.969611 4.304016 3.474540 4.286578 14 H 4.303730 4.676922 5.620707 2.130025 2.465011 15 H 3.382006 3.351799 4.123478 2.142956 3.115343 16 H 4.124731 2.382915 3.382647 2.793264 3.865808 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 H 2.130026 2.465011 0.000000 14 H 3.474539 4.286578 5.198512 0.000000 15 H 2.793263 3.865807 3.865449 1.851845 0.000000 16 H 2.142955 3.115341 1.851843 3.865450 2.214552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766486 1.8759636 1.4063501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32887 -1.21622 -1.12608 -0.88861 -0.80337 Alpha occ. eigenvalues -- -0.70016 -0.62035 -0.58047 -0.55022 -0.52274 Alpha occ. eigenvalues -- -0.51414 -0.44950 -0.44117 -0.43782 -0.43187 Alpha occ. eigenvalues -- -0.38560 -0.34333 Alpha virt. eigenvalues -- 0.01659 0.05383 0.08458 0.14470 0.14527 Alpha virt. eigenvalues -- 0.14935 0.15742 0.16322 0.16928 0.18717 Alpha virt. eigenvalues -- 0.18829 0.18935 0.20608 0.20790 0.21061 Alpha virt. eigenvalues -- 0.21432 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.222204 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211368 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211370 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.222207 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885298 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892650 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.885300 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892650 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136795 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880662 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136789 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880662 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 0.887671 0.000000 0.000000 0.000000 14 H 0.000000 0.887671 0.000000 0.000000 15 H 0.000000 0.000000 0.883349 0.000000 16 H 0.000000 0.000000 0.000000 0.883355 Mulliken charges: 1 1 C -0.222204 2 C -0.211368 3 C -0.211370 4 C -0.222207 5 H 0.114702 6 H 0.107350 7 H 0.114700 8 H 0.107350 9 C -0.136795 10 H 0.119338 11 C -0.136789 12 H 0.119338 13 H 0.112329 14 H 0.112329 15 H 0.116651 16 H 0.116645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000152 2 C 0.017612 3 C 0.017604 4 C -0.000157 9 C -0.017457 11 C -0.017451 APT charges: 1 1 C -0.222204 2 C -0.211368 3 C -0.211370 4 C -0.222207 5 H 0.114702 6 H 0.107350 7 H 0.114700 8 H 0.107350 9 C -0.136795 10 H 0.119338 11 C -0.136789 12 H 0.119338 13 H 0.112329 14 H 0.112329 15 H 0.116651 16 H 0.116645 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000152 2 C 0.017612 3 C 0.017604 4 C -0.000157 9 C -0.017457 11 C -0.017451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0168 Y= 0.0000 Z= -0.0306 Tot= 0.0349 N-N= 1.314017626523D+02 E-N=-2.188042525091D+02 KE=-2.116754224294D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.745 -0.007 56.941 16.264 0.011 19.311 This type of calculation cannot be archived. BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 4 minutes 20.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 20:05:37 2015.