Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7852. 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-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excis e1_1_irc_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37152 0.94427 0. H 0.89842 1.50094 0.76482 H 0.2072 1.49624 -0.91757 C 0.37244 -0.43751 0.00032 H 0.2093 -0.99016 -0.91704 H 0.89951 -0.99309 0.76582 C -1.46317 -1.15795 0.76389 H -1.1471 -0.78752 1.7341 H -1.34868 -2.22827 0.65506 C -2.34438 -0.4538 -0.03073 H -2.93032 -0.9714 -0.78977 C -2.34531 0.95737 -0.03065 H -2.9319 1.47429 -0.78963 C -1.46495 1.66251 0.76402 H -1.14873 1.29241 1.73432 H -1.35187 2.733 0.6554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371517 0.944272 0.000000 2 1 0 0.898415 1.500939 0.764819 3 1 0 0.207199 1.496244 -0.917567 4 6 0 0.372439 -0.437508 0.000322 5 1 0 0.209297 -0.990162 -0.917043 6 1 0 0.899510 -0.993089 0.765822 7 6 0 -1.463171 -1.157950 0.763886 8 1 0 -1.147099 -0.787519 1.734097 9 1 0 -1.348682 -2.228270 0.655059 10 6 0 -2.344385 -0.453802 -0.030728 11 1 0 -2.930318 -0.971400 -0.789766 12 6 0 -2.345306 0.957366 -0.030649 13 1 0 -2.931904 1.474290 -0.789631 14 6 0 -1.464950 1.662512 0.764018 15 1 0 -1.148734 1.292411 1.734323 16 1 0 -1.351875 2.732999 0.655397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083329 1.818852 0.000000 4 C 1.381780 2.149112 2.146910 0.000000 5 H 2.146932 3.083687 2.486407 1.083328 0.000000 6 H 2.149099 2.494028 3.083808 1.082804 1.818911 7 C 2.892912 3.556231 3.558394 2.114599 2.377146 8 H 2.883121 3.218799 3.752468 2.331840 2.984865 9 H 3.667862 4.355283 4.331965 2.568612 2.536083 10 C 3.054780 3.869064 3.331628 2.717050 2.755817 11 H 3.898159 4.815433 3.993697 3.437657 3.142250 12 C 2.717027 3.383780 2.755412 3.054958 3.332350 13 H 3.437590 4.133808 3.141786 3.898420 3.994609 14 C 2.114758 2.368882 2.377279 2.892977 3.558897 15 H 2.332432 2.274696 2.985402 2.883287 3.752883 16 H 2.568885 2.567830 2.536630 3.668037 4.332638 6 7 8 9 10 6 H 0.000000 7 C 2.368427 0.000000 8 H 2.273417 1.085555 0.000000 9 H 2.567549 1.081913 1.811276 0.000000 10 C 3.383516 1.379773 2.158580 2.147199 0.000000 11 H 4.133752 2.145030 3.095734 2.483710 1.089662 12 C 3.868782 2.425698 2.755840 3.407599 1.411168 13 H 4.815301 3.391059 3.830210 4.278162 2.153753 14 C 3.555684 2.820463 2.654192 3.894044 2.425657 15 H 3.218199 2.654221 2.079931 3.687816 2.755766 16 H 4.354843 3.894052 3.687760 4.961270 3.407572 11 12 13 14 15 11 H 0.000000 12 C 2.153749 0.000000 13 H 2.445691 1.089661 0.000000 14 C 3.391024 1.379766 2.145042 0.000000 15 H 3.830131 2.158510 3.095661 1.085569 0.000000 16 H 4.278148 2.147193 2.483736 1.081909 1.811254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993365 3.8662020 2.4556317 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0484162160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860319139 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46226 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280352 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862536 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280363 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856120 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268490 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850778 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865325 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153886 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862494 0.000000 0.000000 0.000000 14 C 0.000000 4.268487 0.000000 0.000000 15 H 0.000000 0.000000 0.850788 0.000000 16 H 0.000000 0.000000 0.000000 0.865329 Mulliken charges: 1 1 C -0.280352 2 H 0.137464 3 H 0.143869 4 C -0.280363 5 H 0.143880 6 H 0.137457 7 C -0.268490 8 H 0.149222 9 H 0.134675 10 C -0.153886 11 H 0.137506 12 C -0.153885 13 H 0.137506 14 C -0.268487 15 H 0.149212 16 H 0.134671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000975 7 C 0.015407 10 C -0.016381 12 C -0.016379 14 C 0.015396 APT charges: 1 1 C -0.280352 2 H 0.137464 3 H 0.143869 4 C -0.280363 5 H 0.143880 6 H 0.137457 7 C -0.268490 8 H 0.149222 9 H 0.134675 10 C -0.153886 11 H 0.137506 12 C -0.153885 13 H 0.137506 14 C -0.268487 15 H 0.149212 16 H 0.134671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000975 7 C 0.015407 10 C -0.016381 12 C -0.016379 14 C 0.015396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0002 Z= 0.1479 Tot= 0.5518 N-N= 1.440484162160D+02 E-N=-2.461465930308D+02 KE=-2.102705702835D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.473 -0.006 60.148 7.649 0.004 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017033 -0.000078095 -0.000014829 2 1 0.000014423 -0.000003784 -0.000011814 3 1 0.000021215 -0.000003270 -0.000001612 4 6 0.000016019 0.000083997 -0.000007207 5 1 0.000012599 0.000003968 0.000002072 6 1 0.000049106 0.000006231 -0.000030919 7 6 -0.000051690 0.000020608 -0.000027223 8 1 -0.000046618 -0.000011654 0.000028427 9 1 -0.000018247 -0.000002915 0.000002580 10 6 0.000034221 -0.000008639 0.000028208 11 1 -0.000005027 -0.000003586 0.000007383 12 6 0.000041226 -0.000002985 0.000016377 13 1 -0.000003163 0.000003546 0.000005803 14 6 -0.000058470 -0.000013678 -0.000001446 15 1 -0.000016371 0.000008980 0.000009127 16 1 -0.000006257 0.000001275 -0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083997 RMS 0.000026598 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 0.2614 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 1.498826 0.684480 -0.256497 2 1 0 1.999284 1.251101 0.519175 3 1 0 1.308318 1.246392 -1.163325 4 6 0 1.499740 -0.682700 -0.256173 5 1 0 1.310388 -1.245328 -1.162797 6 1 0 2.000392 -1.248259 0.520162 7 6 0 -0.369321 -1.415327 0.518412 8 1 0 -0.022651 -1.036120 1.475076 9 1 0 -0.242751 -2.483964 0.408506 10 6 0 -1.231624 -0.712146 -0.278485 11 1 0 -1.813964 -1.221247 -1.046446 12 6 0 -1.232551 0.710709 -0.278406 13 1 0 -1.815543 1.219141 -1.046314 14 6 0 -0.371106 1.414864 0.518546 15 1 0 -0.024287 1.036025 1.475314 16 1 0 -0.245950 2.483684 0.408847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083137 0.000000 3 H 1.083685 1.818863 0.000000 4 C 1.367181 2.142498 2.140318 0.000000 5 H 2.140339 3.088004 2.491721 1.083685 0.000000 6 H 2.142486 2.499361 3.088102 1.083145 1.818919 7 C 2.915416 3.566530 3.567556 2.151770 2.382601 8 H 2.876405 3.198961 3.733965 2.332338 2.962961 9 H 3.676188 4.357715 4.334976 2.592802 2.532875 10 C 3.066986 3.863854 3.327178 2.731613 2.743741 11 H 3.902614 4.806718 3.981400 3.448942 3.126611 12 C 2.731591 3.372376 2.743366 3.067164 3.327878 13 H 3.448872 4.123674 3.126170 3.902874 3.982289 14 C 2.151929 2.376041 2.382758 2.915481 3.568047 15 H 2.332944 2.248400 2.963529 2.876582 3.734376 16 H 2.593079 2.563691 2.533449 3.676366 4.335641 6 7 8 9 10 6 H 0.000000 7 C 2.375596 0.000000 8 H 2.247124 1.085903 0.000000 9 H 2.563421 1.081704 1.811702 0.000000 10 C 3.372118 1.368602 2.154425 2.142233 0.000000 11 H 4.123628 2.138560 3.098572 2.485971 1.089986 12 C 3.863572 2.429015 2.754989 3.414306 1.422855 13 H 4.806586 3.388266 3.828586 4.278219 2.158795 14 C 3.565982 2.830191 2.653996 3.902491 2.428975 15 H 3.198374 2.654023 2.072146 3.684580 2.754918 16 H 4.357274 3.902500 3.684525 4.967648 3.414280 11 12 13 14 15 11 H 0.000000 12 C 2.158791 0.000000 13 H 2.440388 1.089985 0.000000 14 C 3.388232 1.368595 2.138572 0.000000 15 H 3.828511 2.154359 3.098505 1.085913 0.000000 16 H 4.278207 2.142227 2.485998 1.081699 1.811685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835385 3.8275325 2.4373837 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9271196147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 2.099462 -0.477160 -0.472407 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877456355 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=1.93D-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 0.010453841 -0.002473147 -0.004172098 2 1 -0.000440373 0.000016512 0.000046628 3 1 -0.000338864 0.000017958 0.000287757 4 6 0.010450030 0.002491685 -0.004162137 5 1 -0.000348979 -0.000017585 0.000291948 6 1 -0.000405036 -0.000014340 0.000026880 7 6 -0.010118527 -0.003790425 0.003793805 8 1 0.000449422 0.000051784 -0.000592339 9 1 -0.000440393 -0.000215393 0.000282785 10 6 0.000178377 -0.002566195 0.000647491 11 1 0.000227463 0.000159732 -0.000284902 12 6 0.000182697 0.002554759 0.000635611 13 1 0.000229794 -0.000159441 -0.000286638 14 6 -0.010130147 0.003784693 0.003820659 15 1 0.000479444 -0.000053865 -0.000610851 16 1 -0.000428750 0.000213269 0.000275400 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453841 RMS 0.003369903 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 = 0.000023874 at pt 19 Maximum DWI gradient std dev = 0.034135615 at pt 21 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 1.516159 0.679441 -0.263384 2 1 0 1.992942 1.253138 0.521637 3 1 0 1.301837 1.248432 -1.160197 4 6 0 1.517078 -0.677632 -0.263055 5 1 0 1.303746 -1.247353 -1.159648 6 1 0 1.994525 -1.250268 0.522329 7 6 0 -0.386512 -1.421411 0.524157 8 1 0 -0.013089 -1.034354 1.467136 9 1 0 -0.252333 -2.488750 0.414204 10 6 0 -1.231042 -0.716771 -0.277106 11 1 0 -1.810221 -1.218677 -1.052402 12 6 0 -1.231957 0.715323 -0.277030 13 1 0 -1.811780 1.216576 -1.052267 14 6 0 -0.388304 1.420932 0.524297 15 1 0 -0.014319 1.034217 1.467199 16 1 0 -0.255430 2.488443 0.414456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082916 0.000000 3 H 1.083494 1.818300 0.000000 4 C 1.357074 2.137770 2.135631 0.000000 5 H 2.135637 3.090981 2.495786 1.083500 0.000000 6 H 2.137746 2.503407 3.090990 1.082911 1.818304 7 C 2.941762 3.579807 3.579894 2.190106 2.392168 8 H 2.875829 3.186024 3.720621 2.337139 2.946084 9 H 3.691088 4.365149 4.342893 2.621000 2.537608 10 C 3.081673 3.861684 3.325260 2.748434 2.735973 11 H 3.910269 4.801199 3.972802 3.462184 3.115945 12 C 2.748384 3.365573 2.735745 3.081836 3.325793 13 H 3.462085 4.117574 3.115650 3.910521 3.973535 14 C 2.190258 2.387152 2.392458 2.941832 3.580286 15 H 2.337337 2.229599 2.946416 2.875653 3.720642 16 H 2.621161 2.567614 2.538157 3.691184 4.343387 6 7 8 9 10 6 H 0.000000 7 C 2.387181 0.000000 8 H 2.229303 1.085572 0.000000 9 H 2.567859 1.081345 1.811401 0.000000 10 C 3.365709 1.360798 2.150964 2.139086 0.000000 11 H 4.117872 2.133913 3.100279 2.488179 1.090157 12 C 3.861697 2.433580 2.754836 3.421045 1.432094 13 H 4.801316 3.387547 3.827449 4.279235 2.162397 14 C 3.579551 2.842344 2.656720 3.913595 2.433563 15 H 3.185452 2.656683 2.068571 3.684664 2.754809 16 H 4.364848 3.913589 3.684693 4.977195 3.421034 11 12 13 14 15 11 H 0.000000 12 C 2.162393 0.000000 13 H 2.435253 1.090157 0.000000 14 C 3.387530 1.360794 2.133916 0.000000 15 H 3.827425 2.150970 3.100295 1.085578 0.000000 16 H 4.279227 2.139092 2.488202 1.081342 1.811402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607988 3.7811749 2.4149364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313969036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000353 0.000000 -0.000122 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109543024096 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-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 0.016022579 -0.003363196 -0.006364403 2 1 -0.000430590 0.000089230 0.000079844 3 1 -0.000379676 0.000085474 0.000283825 4 6 0.016024370 0.003387215 -0.006371730 5 1 -0.000382134 -0.000084359 0.000285047 6 1 -0.000423955 -0.000092496 0.000080007 7 6 -0.015327898 -0.005902415 0.005795447 8 1 0.000629931 0.000050762 -0.000711782 9 1 -0.000833830 -0.000404203 0.000504345 10 6 0.000037662 -0.003469101 0.000849208 11 1 0.000277625 0.000219166 -0.000431904 12 6 0.000037405 0.003466819 0.000851002 13 1 0.000277456 -0.000218715 -0.000431133 14 6 -0.015324771 0.005881269 0.005794927 15 1 0.000630672 -0.000048370 -0.000716870 16 1 -0.000834847 0.000402919 0.000504170 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024370 RMS 0.005112919 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 = 0.000017130 at pt 45 Maximum DWI gradient std dev = 0.020838199 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 1.533879 0.675629 -0.270404 2 1 0 1.989136 1.254947 0.522982 3 1 0 1.297819 1.250218 -1.157947 4 6 0 1.534801 -0.673795 -0.270078 5 1 0 1.299706 -1.249137 -1.157393 6 1 0 1.990760 -1.252087 0.523656 7 6 0 -0.403476 -1.427910 0.530400 8 1 0 -0.005283 -1.033729 1.459909 9 1 0 -0.264615 -2.494388 0.421276 10 6 0 -1.231021 -0.720551 -0.276143 11 1 0 -1.807194 -1.216098 -1.058015 12 6 0 -1.231938 0.719101 -0.276065 13 1 0 -1.808756 1.214003 -1.057871 14 6 0 -0.405266 1.427408 0.530536 15 1 0 -0.006502 1.033607 1.459959 16 1 0 -0.267725 2.494067 0.421528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082741 0.000000 3 H 1.083333 1.817543 0.000000 4 C 1.349424 2.134341 2.132205 0.000000 5 H 2.132208 3.093446 2.499355 1.083335 0.000000 6 H 2.134329 2.507034 3.093458 1.082744 1.817551 7 C 2.969766 3.594770 3.594063 2.228536 2.404462 8 H 2.878351 3.177039 3.710479 2.343986 2.932520 9 H 3.709718 4.375757 4.353989 2.651495 2.547538 10 C 3.097422 3.861425 3.325138 2.766224 2.731407 11 H 3.919404 4.797680 3.966586 3.476186 3.108664 12 C 2.766164 3.361685 2.731203 3.097586 3.325646 13 H 3.476084 4.113970 3.108397 3.919664 3.967303 14 C 2.228668 2.400617 2.404760 2.969832 3.594430 15 H 2.344158 2.215737 2.932849 2.878171 3.710476 16 H 2.651653 2.576651 2.548103 3.709820 4.354469 6 7 8 9 10 6 H 0.000000 7 C 2.400693 0.000000 8 H 2.215499 1.085322 0.000000 9 H 2.576919 1.081003 1.810950 0.000000 10 C 3.361857 1.354879 2.148114 2.137015 0.000000 11 H 4.114296 2.130340 3.101626 2.490357 1.090352 12 C 3.861466 2.438522 2.755123 3.427610 1.439652 13 H 4.797827 3.387790 3.826752 4.280702 2.165035 14 C 3.594535 2.855318 2.660999 3.925838 2.438510 15 H 3.176494 2.660965 2.067336 3.686765 2.755099 16 H 4.375483 3.925835 3.686794 4.988456 3.427601 11 12 13 14 15 11 H 0.000000 12 C 2.165032 0.000000 13 H 2.430102 1.090352 0.000000 14 C 3.387775 1.354877 2.130343 0.000000 15 H 3.826730 2.148113 3.101634 1.085320 0.000000 16 H 4.280693 2.137018 2.490373 1.081000 1.810945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3354042 3.7315281 2.3907455 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975112241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000377 0.000000 -0.000094 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579531683 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 0.018579476 -0.002830328 -0.007355288 2 1 -0.000202786 0.000099179 -0.000003355 3 1 -0.000178908 0.000094209 0.000199517 4 6 0.018583136 0.002855769 -0.007358268 5 1 -0.000180939 -0.000093773 0.000199833 6 1 -0.000199310 -0.000099546 -0.000005426 7 6 -0.017287849 -0.007016278 0.006934366 8 1 0.000501145 -0.000057699 -0.000661601 9 1 -0.001226336 -0.000539964 0.000697039 10 6 -0.000417400 -0.003230976 0.000641910 11 1 0.000230616 0.000234769 -0.000449221 12 6 -0.000418559 0.003228578 0.000643337 13 1 0.000230556 -0.000234340 -0.000448637 14 6 -0.017288147 0.006993352 0.006931307 15 1 0.000502482 0.000058583 -0.000662254 16 1 -0.001227175 0.000538467 0.000696739 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583136 RMS 0.005837779 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 = 0.000010740 at pt 45 Maximum DWI gradient std dev = 0.011156552 at pt 47 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78350 # 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 1.551871 0.672907 -0.277508 2 1 0 1.988489 1.256478 0.522933 3 1 0 1.296853 1.251715 -1.156800 4 6 0 1.552796 -0.671048 -0.277185 5 1 0 1.298721 -1.250630 -1.156244 6 1 0 1.990146 -1.253619 0.523587 7 6 0 -0.420175 -1.434665 0.537006 8 1 0 -0.000179 -1.034624 1.454010 9 1 0 -0.280116 -2.500851 0.429757 10 6 0 -1.231485 -0.723545 -0.275529 11 1 0 -1.805077 -1.213605 -1.063034 12 6 0 -1.232403 0.722093 -0.275450 13 1 0 -1.806640 1.211514 -1.062884 14 6 0 -0.421966 1.434141 0.537139 15 1 0 -0.001388 1.034513 1.454055 16 1 0 -0.283236 2.500510 0.430006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082542 0.000000 3 H 1.083147 1.816559 0.000000 4 C 1.343955 2.131989 2.129847 0.000000 5 H 2.129849 3.095321 2.502346 1.083150 0.000000 6 H 2.131980 2.510098 3.095328 1.082543 1.816566 7 C 2.999043 3.611664 3.610236 2.266856 2.419828 8 H 2.884905 3.173462 3.704858 2.353924 2.923564 9 H 3.732176 4.390077 4.368724 2.684681 2.563431 10 C 3.114025 3.863453 3.327278 2.784776 2.730461 11 H 3.930023 4.796640 3.963404 3.491023 3.105418 12 C 2.784709 3.361120 2.730277 3.114190 3.327765 13 H 3.490918 4.113374 3.105174 3.930289 3.964106 14 C 2.266972 2.417035 2.420134 2.999105 3.610583 15 H 2.354078 2.208137 2.923896 2.884722 3.704838 16 H 2.684833 2.591715 2.564005 3.732280 4.369191 6 7 8 9 10 6 H 0.000000 7 C 2.417148 0.000000 8 H 2.207949 1.085047 0.000000 9 H 2.592003 1.080681 1.810326 0.000000 10 C 3.361319 1.350603 2.145738 2.135731 0.000000 11 H 4.113719 2.127663 3.102452 2.492175 1.090565 12 C 3.863511 2.443646 2.755988 3.433881 1.445639 13 H 4.796806 3.388834 3.826643 4.282512 2.166837 14 C 3.611443 2.868807 2.667088 3.939012 2.443637 15 H 3.172936 2.667059 2.069138 3.691297 2.755969 16 H 4.389818 3.939011 3.691326 5.001362 3.433874 11 12 13 14 15 11 H 0.000000 12 C 2.166835 0.000000 13 H 2.425120 1.090565 0.000000 14 C 3.388822 1.350601 2.127665 0.000000 15 H 3.826626 2.145738 3.102458 1.085045 0.000000 16 H 4.282502 2.135733 2.492186 1.080679 1.810321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080365 3.6790188 2.3650890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271197000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000402 0.000000 -0.000060 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103396892693 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-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 0.019255707 -0.002074795 -0.007594236 2 1 0.000079087 0.000093757 -0.000106217 3 1 0.000077269 0.000087290 0.000088053 4 6 0.019259568 0.002100986 -0.007596895 5 1 0.000075905 -0.000086701 0.000088367 6 1 0.000081441 -0.000093761 -0.000107473 7 6 -0.017517960 -0.007300424 0.007302596 8 1 0.000291988 -0.000181836 -0.000527015 9 1 -0.001538181 -0.000616811 0.000827718 10 6 -0.000804952 -0.002654577 0.000420462 11 1 0.000156018 0.000227980 -0.000408900 12 6 -0.000806134 0.002652199 0.000421746 13 1 0.000155983 -0.000227663 -0.000408413 14 6 -0.017519107 0.007276960 0.007300034 15 1 0.000292393 0.000182539 -0.000527336 16 1 -0.001539026 0.000614859 0.000827509 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259568 RMS 0.005979924 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 = 0.000006163 at pt 34 Maximum DWI gradient std dev = 0.007652909 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04471 # 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 1.569978 0.670973 -0.284627 2 1 0 1.990832 1.257777 0.521602 3 1 0 1.298758 1.252965 -1.156713 4 6 0 1.570907 -0.669090 -0.284307 5 1 0 1.300613 -1.251874 -1.156154 6 1 0 1.992511 -1.254914 0.522243 7 6 0 -0.436598 -1.441457 0.543774 8 1 0 0.002424 -1.036949 1.449504 9 1 0 -0.298616 -2.507912 0.439399 10 6 0 -1.232299 -0.725905 -0.275134 11 1 0 -1.803789 -1.211210 -1.067424 12 6 0 -1.233218 0.724451 -0.275054 13 1 0 -1.805351 1.209121 -1.067268 14 6 0 -0.438390 1.440911 0.543905 15 1 0 0.001218 1.036844 1.449547 16 1 0 -0.301745 2.507548 0.439645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082341 0.000000 3 H 1.082963 1.815415 0.000000 4 C 1.340064 2.130409 2.128252 0.000000 5 H 2.128252 3.096710 2.504840 1.082965 0.000000 6 H 2.130402 2.512691 3.096715 1.082341 1.815420 7 C 3.029019 3.630258 3.628089 2.304852 2.437950 8 H 2.895071 3.174986 3.703587 2.366761 2.919066 9 H 3.757815 4.407805 4.386727 2.720318 2.584755 10 C 3.131153 3.867604 3.331570 2.803796 2.732852 11 H 3.941787 4.797921 3.963070 3.506527 3.105936 12 C 2.803723 3.363569 2.732682 3.131319 3.332041 13 H 3.506420 4.115566 3.105707 3.942058 3.963762 14 C 2.304954 2.436218 2.438259 3.029078 3.628419 15 H 2.366903 2.206458 2.919402 2.894889 3.703557 16 H 2.720464 2.612385 2.585333 3.757920 4.387184 6 7 8 9 10 6 H 0.000000 7 C 2.436356 0.000000 8 H 2.206301 1.084765 0.000000 9 H 2.612686 1.080398 1.809606 0.000000 10 C 3.363786 1.347503 2.143751 2.134917 0.000000 11 H 4.115925 2.125601 3.102853 2.493491 1.090799 12 C 3.867674 2.448723 2.757435 3.439782 1.450357 13 H 4.798101 3.390355 3.827143 4.284464 2.167993 14 C 3.630044 2.882369 2.674737 3.952678 2.448716 15 H 3.174475 2.674712 2.073793 3.698053 2.757421 16 H 4.407556 3.952679 3.698080 5.015462 3.439777 11 12 13 14 15 11 H 0.000000 12 C 2.167991 0.000000 13 H 2.420332 1.090799 0.000000 14 C 3.390345 1.347502 2.125603 0.000000 15 H 3.827131 2.143752 3.102858 1.084763 0.000000 16 H 4.284455 2.134918 2.493498 1.080397 1.809602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798729 3.6247293 2.3385591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301178279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000421 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216632231 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 0.018865791 -0.001434461 -0.007404546 2 1 0.000331949 0.000082276 -0.000197330 3 1 0.000308869 0.000074457 -0.000014561 4 6 0.018869480 0.001459941 -0.007406651 5 1 0.000307936 -0.000073720 -0.000014280 6 1 0.000333676 -0.000081877 -0.000198197 7 6 -0.016865489 -0.007055471 0.007171981 8 1 0.000086807 -0.000289715 -0.000377081 9 1 -0.001750337 -0.000640256 0.000895622 10 6 -0.001061361 -0.002058389 0.000274254 11 1 0.000083272 0.000211699 -0.000346518 12 6 -0.001062261 0.002056060 0.000275319 13 1 0.000083279 -0.000211490 -0.000346137 14 6 -0.016867343 0.007032857 0.007169879 15 1 0.000086819 0.000290100 -0.000377205 16 1 -0.001751086 0.000637988 0.000895450 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869480 RMS 0.005805232 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= -0.0001486764 Current lowest Hessian eigenvalue = 0.0000209356 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005489990 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30596 # 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 1.588108 0.669588 -0.291716 2 1 0 1.995844 1.258883 0.519160 3 1 0 1.303194 1.254007 -1.157575 4 6 0 1.589040 -0.667680 -0.291398 5 1 0 1.305041 -1.252907 -1.157014 6 1 0 1.997540 -1.256013 0.519793 7 6 0 -0.452758 -1.448132 0.550568 8 1 0 0.002845 -1.040537 1.446324 9 1 0 -0.319755 -2.515339 0.449913 10 6 0 -1.233371 -0.727766 -0.274858 11 1 0 -1.803217 -1.208907 -1.071207 12 6 0 -1.234291 0.726309 -0.274778 13 1 0 -1.804779 1.206820 -1.071047 14 6 0 -0.454552 1.447564 0.550698 15 1 0 0.001638 1.040436 1.446365 16 1 0 -0.322892 2.514948 0.450158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082145 0.000000 3 H 1.082789 1.814174 0.000000 4 C 1.337269 2.129352 2.127170 0.000000 5 H 2.127171 3.097718 2.506915 1.082791 0.000000 6 H 2.129347 2.514896 3.097722 1.082145 1.814179 7 C 3.059299 3.650283 3.647283 2.342424 2.458415 8 H 2.908328 3.181039 3.706229 2.382165 2.918592 9 H 3.785990 4.428493 4.407489 2.758058 2.610730 10 C 3.148591 3.873638 3.337780 2.823099 2.738158 11 H 3.954420 4.801262 3.965249 3.522561 3.109753 12 C 2.823020 3.368642 2.737997 3.148759 3.338240 13 H 3.522451 4.120219 3.109536 3.954695 3.965934 14 C 2.342513 2.457851 2.458725 3.059354 3.647601 15 H 2.382298 2.210042 2.918932 2.908148 3.706193 16 H 2.758197 2.637991 2.611309 3.786094 4.407936 6 7 8 9 10 6 H 0.000000 7 C 2.458011 0.000000 8 H 2.209909 1.084474 0.000000 9 H 2.638303 1.080163 1.808852 0.000000 10 C 3.368873 1.345219 2.142084 2.134340 0.000000 11 H 4.120589 2.123940 3.102929 2.494239 1.091051 12 C 3.873717 2.453607 2.759428 3.445263 1.454075 13 H 4.801453 3.392104 3.828221 4.286384 2.168651 14 C 3.650074 2.895697 2.683655 3.966476 2.453602 15 H 3.180541 2.683635 2.080974 3.706716 2.759419 16 H 4.428250 3.966478 3.706741 5.030288 3.445259 11 12 13 14 15 11 H 0.000000 12 C 2.168649 0.000000 13 H 2.415728 1.091051 0.000000 14 C 3.392096 1.345218 2.123942 0.000000 15 H 3.828212 2.142085 3.102932 1.084473 0.000000 16 H 4.286375 2.134340 2.494244 1.080162 1.808849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517790 3.5694807 2.3115921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6150446886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000435 0.000000 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971562477694E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-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 0.017905222 -0.000973002 -0.006984610 2 1 0.000524992 0.000069788 -0.000263285 3 1 0.000483644 0.000060894 -0.000095015 4 6 0.017908473 0.000997043 -0.006986225 5 1 0.000483003 -0.000060039 -0.000094764 6 1 0.000526332 -0.000069098 -0.000263897 7 6 -0.015788544 -0.006517211 0.006754935 8 1 -0.000078297 -0.000367412 -0.000242063 9 1 -0.001863424 -0.000622390 0.000909529 10 6 -0.001207659 -0.001550978 0.000203899 11 1 0.000023914 0.000192309 -0.000282035 12 6 -0.001208268 0.001548736 0.000204719 13 1 0.000023956 -0.000192194 -0.000281748 14 6 -0.015790798 0.006496087 0.006753284 15 1 -0.000078492 0.000367520 -0.000242112 16 1 -0.001864055 0.000619949 0.000909387 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908473 RMS 0.005466539 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117507 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56722 # 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 1.606219 0.668577 -0.298750 2 1 0 2.003150 1.259831 0.515806 3 1 0 1.309757 1.254877 -1.159247 4 6 0 1.607154 -0.666645 -0.298433 5 1 0 1.311597 -1.253767 -1.158683 6 1 0 2.004861 -1.256951 0.516432 7 6 0 -0.468679 -1.454594 0.557305 8 1 0 0.001445 -1.045184 1.444326 9 1 0 -0.343091 -2.522915 0.461016 10 6 0 -1.234646 -0.729236 -0.274631 11 1 0 -1.803242 -1.206686 -1.074448 12 6 0 -1.235567 0.727777 -0.274549 13 1 0 -1.804804 1.204600 -1.074285 14 6 0 -0.470475 1.454005 0.557433 15 1 0 0.000235 1.045083 1.444367 16 1 0 -0.346235 2.522493 0.461259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081960 0.000000 3 H 1.082632 1.812903 0.000000 4 C 1.335223 2.128641 2.126427 0.000000 5 H 2.126427 3.098441 2.508644 1.082634 0.000000 6 H 2.128637 2.516783 3.098443 1.081960 1.812908 7 C 3.089642 3.671480 3.667508 2.379544 2.480792 8 H 2.924139 3.190935 3.712217 2.399750 2.921585 9 H 3.816107 4.451631 4.430448 2.797490 2.640483 10 C 3.166224 3.881301 3.345630 2.842588 2.745913 11 H 3.967713 4.806375 3.969540 3.539017 3.116334 12 C 2.842506 3.375949 2.745760 3.166393 3.346080 13 H 3.538906 4.126979 3.116126 3.967992 3.970220 14 C 2.379623 2.481584 2.481103 3.089693 3.667815 15 H 2.399875 2.218110 2.921929 2.923962 3.712176 16 H 2.797623 2.667752 2.641060 3.816210 4.430886 6 7 8 9 10 6 H 0.000000 7 C 2.481760 0.000000 8 H 2.217997 1.084177 0.000000 9 H 2.668073 1.079978 1.808118 0.000000 10 C 3.376192 1.343491 2.140691 2.133853 0.000000 11 H 4.127357 2.122530 3.102773 2.494424 1.091315 12 C 3.881388 2.458219 2.761906 3.450299 1.457013 13 H 4.806575 3.393910 3.829813 4.288137 2.168927 14 C 3.671275 2.908599 2.693554 3.980127 2.458216 15 H 3.190447 2.693537 2.090267 3.716915 2.761900 16 H 4.451393 3.980130 3.716937 5.045408 3.450296 11 12 13 14 15 11 H 0.000000 12 C 2.168926 0.000000 13 H 2.411286 1.091315 0.000000 14 C 3.393903 1.343490 2.122531 0.000000 15 H 3.829807 2.140692 3.102776 1.084176 0.000000 16 H 4.288127 2.133853 2.494426 1.079978 1.808116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243321 3.5138459 2.2844829 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2885460648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942777930375E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016664736 -0.000658398 -0.006452304 2 1 0.000655282 0.000057967 -0.000303001 3 1 0.000597671 0.000048468 -0.000151081 4 6 0.016667453 0.000680657 -0.006453506 5 1 0.000597221 -0.000047546 -0.000150862 6 1 0.000656358 -0.000057085 -0.000303440 7 6 -0.014527796 -0.005845446 0.006198088 8 1 -0.000196972 -0.000413295 -0.000133004 9 1 -0.001889670 -0.000576126 0.000882370 10 6 -0.001283483 -0.001149880 0.000184637 11 1 -0.000019666 0.000172660 -0.000224692 12 6 -0.001283867 0.001147747 0.000185220 13 1 -0.000019595 -0.000172619 -0.000224482 14 6 -0.014530218 0.005826083 0.006196824 15 1 -0.000197270 0.000413185 -0.000133026 16 1 -0.001890184 0.000573629 0.000882259 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667453 RMS 0.005050997 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251811 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82851 # 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 1.624305 0.667823 -0.305716 2 1 0 2.012399 1.260647 0.511725 3 1 0 1.318058 1.255604 -1.161588 4 6 0 1.625242 -0.665868 -0.305400 5 1 0 1.319892 -1.254482 -1.161022 6 1 0 2.014124 -1.257755 0.512345 7 6 0 -0.484392 -1.460789 0.563941 8 1 0 -0.001450 -1.050676 1.443350 9 1 0 -0.368160 -2.530451 0.472453 10 6 0 -1.236100 -0.730400 -0.274404 11 1 0 -1.803751 -1.204533 -1.077232 12 6 0 -1.237021 0.728939 -0.274322 13 1 0 -1.805312 1.202447 -1.077067 14 6 0 -0.486192 1.460179 0.564068 15 1 0 -0.002664 1.050572 1.443390 16 1 0 -0.371311 2.529996 0.472694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081789 0.000000 3 H 1.082492 1.811659 0.000000 4 C 1.333691 2.128155 2.125905 0.000000 5 H 2.125905 3.098955 2.510086 1.082494 0.000000 6 H 2.128153 2.518403 3.098956 1.081789 1.811663 7 C 3.119920 3.693632 3.688505 2.416239 2.504696 8 H 2.942031 3.204018 3.720984 2.419159 2.927496 9 H 3.847652 4.476722 4.455068 2.838200 2.673174 10 C 3.184011 3.890375 3.354852 2.862238 2.755694 11 H 3.981522 4.812993 3.975560 3.555823 3.125166 12 C 2.862151 3.385162 2.755548 3.184180 3.355294 13 H 3.555710 4.135525 3.124965 3.981804 3.976235 14 C 2.416309 2.507092 2.505006 3.119968 3.688801 15 H 2.419277 2.229936 2.927841 2.941855 3.720939 16 H 2.838326 2.700897 2.673747 3.847753 4.455499 6 7 8 9 10 6 H 0.000000 7 C 2.507283 0.000000 8 H 2.229841 1.083876 0.000000 9 H 2.701227 1.079841 1.807444 0.000000 10 C 3.385415 1.342146 2.139537 2.133377 0.000000 11 H 4.135911 2.121279 3.102466 2.494094 1.091587 12 C 3.890468 2.462528 2.764790 3.454883 1.459339 13 H 4.813201 3.395668 3.831837 4.289632 2.168909 14 C 3.693429 2.920969 2.704164 3.993426 2.462526 15 H 3.203538 2.704150 2.101248 3.728275 2.764786 16 H 4.476486 3.993430 3.728295 5.060448 3.454881 11 12 13 14 15 11 H 0.000000 12 C 2.168907 0.000000 13 H 2.406980 1.091587 0.000000 14 C 3.395662 1.342146 2.121279 0.000000 15 H 3.831834 2.139538 3.102468 1.083875 0.000000 16 H 4.289623 2.133377 2.494094 1.079840 1.807442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978843 3.4581862 2.2574109 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9553656540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916124696145E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-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 0.015311051 -0.000446921 -0.005876055 2 1 0.000731727 0.000047217 -0.000320769 3 1 0.000659499 0.000037740 -0.000185547 4 6 0.015313243 0.000467269 -0.005876913 5 1 0.000659176 -0.000036796 -0.000185351 6 1 0.000732603 -0.000046226 -0.000321090 7 6 -0.013211233 -0.005135962 0.005590131 8 1 -0.000275512 -0.000431191 -0.000050441 9 1 -0.001845910 -0.000512809 0.000827016 10 6 -0.001320391 -0.000843992 0.000193917 11 1 -0.000048954 0.000153816 -0.000177505 12 6 -0.001320607 0.000841963 0.000194296 13 1 -0.000048868 -0.000153828 -0.000177358 14 6 -0.013213644 0.005118412 0.005589192 15 1 -0.000275864 0.000430929 -0.000050457 16 1 -0.001846316 0.000510377 0.000826935 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313243 RMS 0.004607893 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08982 # 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 1.642380 0.667250 -0.312612 2 1 0 2.023299 1.261348 0.507071 3 1 0 1.327762 1.256212 -1.164471 4 6 0 1.643320 -0.665270 -0.312297 5 1 0 1.329592 -1.255076 -1.163903 6 1 0 2.025035 -1.258440 0.507687 7 6 0 -0.499928 -1.466689 0.570456 8 1 0 -0.005589 -1.056808 1.443245 9 1 0 -0.394510 -2.537795 0.484011 10 6 0 -1.237734 -0.731324 -0.274148 11 1 0 -1.804646 -1.202439 -1.079647 12 6 0 -1.238656 0.729861 -0.274066 13 1 0 -1.806205 1.200352 -1.079480 14 6 0 -0.501730 1.466059 0.570582 15 1 0 -0.006809 1.056701 1.443285 16 1 0 -0.397667 2.537306 0.484251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081634 0.000000 3 H 1.082370 1.810484 0.000000 4 C 1.332520 2.127816 2.125528 0.000000 5 H 2.125528 3.099318 2.511289 1.082372 0.000000 6 H 2.127814 2.519788 3.099319 1.081633 1.810487 7 C 3.150078 3.716568 3.710069 2.452558 2.529807 8 H 2.961624 3.219729 3.732033 2.440109 2.935854 9 H 3.880186 4.503312 4.480871 2.879793 2.708046 10 C 3.201960 3.900690 3.365226 2.882064 2.767155 11 H 3.995756 4.820900 3.982981 3.572932 3.135812 12 C 2.881974 3.396027 2.767014 3.202130 3.365662 13 H 3.572818 4.145596 3.135617 3.996040 3.983652 14 C 2.452619 2.534110 2.530116 3.150123 3.710358 15 H 2.440220 2.244931 2.936201 2.961448 3.731985 16 H 2.879912 2.736725 2.708615 3.880284 4.481294 6 7 8 9 10 6 H 0.000000 7 C 2.534314 0.000000 8 H 2.244851 1.083575 0.000000 9 H 2.737062 1.079747 1.806851 0.000000 10 C 3.396289 1.341073 2.138589 2.132878 0.000000 11 H 4.145988 2.120131 3.102064 2.493328 1.091863 12 C 3.900789 2.466530 2.767996 3.459023 1.461186 13 H 4.821116 3.397316 3.834206 4.290819 2.168662 14 C 3.716368 2.932748 2.715245 4.006224 2.466529 15 H 3.219256 2.715234 2.113509 3.740444 2.767994 16 H 4.503078 4.006228 3.740461 5.075101 3.459021 11 12 13 14 15 11 H 0.000000 12 C 2.168660 0.000000 13 H 2.402792 1.091863 0.000000 14 C 3.397311 1.341073 2.120132 0.000000 15 H 3.834204 2.138590 3.102065 1.083574 0.000000 16 H 4.290811 2.132877 2.493327 1.079746 1.806850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726390 3.4027093 2.2304760 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6187305053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891734816829E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-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 0.013938383 -0.000304263 -0.005294951 2 1 0.000766407 0.000037635 -0.000322175 3 1 0.000681203 0.000028796 -0.000202823 4 6 0.013940110 0.000322701 -0.005295529 5 1 0.000680962 -0.000027863 -0.000202648 6 1 0.000767125 -0.000036595 -0.000322411 7 6 -0.011907151 -0.004441041 0.004980533 8 1 -0.000323702 -0.000426666 0.000009603 9 1 -0.001749522 -0.000441496 0.000754324 10 6 -0.001338515 -0.000615570 0.000216429 11 1 -0.000066717 0.000136052 -0.000140401 12 6 -0.001338615 0.000613634 0.000216642 13 1 -0.000066625 -0.000136099 -0.000140303 14 6 -0.011909437 0.004425280 0.004979851 15 1 -0.000324072 0.000426303 0.000009589 16 1 -0.001749834 0.000439193 0.000754271 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940110 RMS 0.004164695 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442484 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35113 # 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 1.660474 0.666805 -0.319440 2 1 0 2.035622 1.261943 0.501965 3 1 0 1.338603 1.256720 -1.167789 4 6 0 1.661416 -0.664801 -0.319125 5 1 0 1.340430 -1.255570 -1.167218 6 1 0 2.037369 -1.259018 0.502578 7 6 0 -0.515313 -1.472277 0.576843 8 1 0 -0.010801 -1.063392 1.443893 9 1 0 -0.421710 -2.544822 0.495514 10 6 0 -1.239566 -0.732060 -0.273842 11 1 0 -1.805845 -1.200400 -1.081776 12 6 0 -1.240487 0.730594 -0.273760 13 1 0 -1.807403 1.198313 -1.081607 14 6 0 -0.517118 1.471626 0.576968 15 1 0 -0.012027 1.063278 1.443933 16 1 0 -0.424871 2.544297 0.495754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081495 0.000000 3 H 1.082265 1.809404 0.000000 4 C 1.331606 2.127572 2.125249 0.000000 5 H 2.125248 3.099570 2.512291 1.082266 0.000000 6 H 2.127570 2.520961 3.099570 1.081494 1.809407 7 C 3.180101 3.740165 3.732046 2.488559 2.555874 8 H 2.982631 3.237631 3.744956 2.462401 2.946295 9 H 3.913335 4.531002 4.507439 2.921905 2.744446 10 C 3.220114 3.912133 3.376587 2.902115 2.780029 11 H 4.010359 4.829932 3.991540 3.590320 3.147919 12 C 2.902023 3.408368 2.779893 3.220284 3.377018 13 H 3.590205 4.156993 3.147728 4.010645 3.992208 14 C 2.488613 2.562435 2.556181 3.180144 3.732327 15 H 2.462506 2.262661 2.946644 2.982456 3.744904 16 H 2.922017 2.774617 2.745009 3.913430 4.507855 6 7 8 9 10 6 H 0.000000 7 C 2.562650 0.000000 8 H 2.262596 1.083279 0.000000 9 H 2.774961 1.079690 1.806351 0.000000 10 C 3.408638 1.340198 2.137816 2.132347 0.000000 11 H 4.157391 2.119058 3.101605 2.492217 1.092141 12 C 3.912237 2.470232 2.771434 3.462735 1.462654 13 H 4.830154 3.398824 3.836826 4.291680 2.168239 14 C 3.739967 2.943903 2.726578 4.018407 2.470231 15 H 3.237164 2.726569 2.126670 3.753095 2.771433 16 H 4.530770 4.018410 3.753111 5.089120 3.462733 11 12 13 14 15 11 H 0.000000 12 C 2.168238 0.000000 13 H 2.398713 1.092141 0.000000 14 C 3.398819 1.340198 2.119058 0.000000 15 H 3.836825 2.137817 3.101606 1.083279 0.000000 16 H 4.291672 2.132346 2.492215 1.079689 1.806350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487131 3.3475200 2.2037267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2807677819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869630068404E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-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 0.012599227 -0.000207082 -0.004730904 2 1 0.000770558 0.000029282 -0.000312353 3 1 0.000674229 0.000021536 -0.000207247 4 6 0.012600568 0.000223676 -0.004731260 5 1 0.000674044 -0.000020640 -0.000207090 6 1 0.000771142 -0.000028236 -0.000312523 7 6 -0.010651663 -0.003786448 0.004395300 8 1 -0.000350573 -0.000405338 0.000052177 9 1 -0.001616382 -0.000368894 0.000672653 10 6 -0.001349180 -0.000447404 0.000242759 11 1 -0.000075782 0.000119341 -0.000112014 12 6 -0.001349206 0.000445541 0.000242850 13 1 -0.000075688 -0.000119410 -0.000111952 14 6 -0.010653743 0.003772394 0.004394818 15 1 -0.000350939 0.000404912 0.000052164 16 1 -0.001616612 0.000366768 0.000672622 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600568 RMS 0.003736420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327177 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61244 # 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 1.678621 0.666455 -0.326202 2 1 0 2.049203 1.262441 0.496498 3 1 0 1.350376 1.257144 -1.171450 4 6 0 1.679564 -0.664427 -0.325888 5 1 0 1.352200 -1.255979 -1.170876 6 1 0 2.050959 -1.259497 0.497108 7 6 0 -0.530566 -1.477538 0.583102 8 1 0 -0.016988 -1.070248 1.445208 9 1 0 -0.449351 -2.551436 0.506818 10 6 0 -1.241626 -0.732646 -0.273470 11 1 0 -1.807282 -1.198418 -1.083694 12 6 0 -1.242547 0.731177 -0.273388 13 1 0 -1.808838 1.196330 -1.083524 14 6 0 -0.532374 1.476867 0.583226 15 1 0 -0.018220 1.070127 1.445247 16 1 0 -0.452517 2.550874 0.507058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.082175 1.808435 0.000000 4 C 1.330883 2.127387 2.125036 0.000000 5 H 2.125035 3.099740 2.513124 1.082176 0.000000 6 H 2.127385 2.521939 3.099740 1.081372 1.808438 7 C 3.209992 3.764332 3.754315 2.524299 2.582699 8 H 3.004849 3.257397 3.759433 2.485912 2.958557 9 H 3.946772 4.559444 4.534411 2.964199 2.781807 10 C 3.238534 3.924637 3.388821 2.922456 2.794127 11 H 4.025303 4.839970 4.001036 3.607979 3.161208 12 C 2.922362 3.422074 2.793995 3.238704 3.389246 13 H 3.607863 4.169571 3.161022 4.025590 4.001701 14 C 2.524347 2.591919 2.583005 3.210031 3.754589 15 H 2.486011 2.282838 2.958907 3.004674 3.759377 16 H 2.964305 2.814032 2.782363 3.946864 4.534820 6 7 8 9 10 6 H 0.000000 7 C 2.592144 0.000000 8 H 2.282786 1.082993 0.000000 9 H 2.814382 1.079662 1.805943 0.000000 10 C 3.422350 1.339473 2.137186 2.131794 0.000000 11 H 4.169975 2.118046 3.101116 2.490855 1.092416 12 C 3.924746 2.473645 2.775013 3.466040 1.463824 13 H 4.840198 3.400175 3.839607 4.292218 2.167686 14 C 3.764136 2.954406 2.737961 4.029883 2.473644 15 H 3.256934 2.737954 2.140375 3.765931 2.775014 16 H 4.559213 4.029886 3.765945 5.102311 3.466039 11 12 13 14 15 11 H 0.000000 12 C 2.167686 0.000000 13 H 2.394749 1.092416 0.000000 14 C 3.400172 1.339473 2.118046 0.000000 15 H 3.839607 2.137187 3.101117 1.082992 0.000000 16 H 4.292211 2.131793 2.490853 1.079662 1.805942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261789 3.2926579 2.1771824 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9428588953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849762359700E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-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 0.011322240 -0.000140205 -0.004195800 2 1 0.000753220 0.000022187 -0.000295355 3 1 0.000647860 0.000015794 -0.000202521 4 6 0.011323274 0.000155060 -0.004195983 5 1 0.000647716 -0.000014952 -0.000202381 6 1 0.000753691 -0.000021166 -0.000295474 7 6 -0.009463449 -0.003183090 0.003847287 8 1 -0.000362946 -0.000372134 0.000081839 9 1 -0.001460145 -0.000299664 0.000588086 10 6 -0.001357645 -0.000324918 0.000267374 11 1 -0.000078703 0.000103564 -0.000090673 12 6 -0.001357625 0.000323107 0.000267381 13 1 -0.000078613 -0.000103642 -0.000090636 14 6 -0.009465276 0.003170636 0.003846957 15 1 -0.000363291 0.000371674 0.000081828 16 1 -0.001460306 0.000297749 0.000588071 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323274 RMS 0.003331069 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321199 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87376 # 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 1.696857 0.666176 -0.332902 2 1 0 2.063922 1.262850 0.490736 3 1 0 1.362923 1.257499 -1.175376 4 6 0 1.697801 -0.664125 -0.332588 5 1 0 1.364745 -1.256318 -1.174799 6 1 0 2.065687 -1.259886 0.491343 7 6 0 -0.545701 -1.482457 0.589233 8 1 0 -0.024107 -1.077207 1.447134 9 1 0 -0.477052 -2.557560 0.517801 10 6 0 -1.243955 -0.733114 -0.273022 11 1 0 -1.808906 -1.196502 -1.085466 12 6 0 -1.244877 0.731642 -0.272940 13 1 0 -1.810460 1.194412 -1.085295 14 6 0 -0.547512 1.481766 0.589357 15 1 0 -0.025346 1.077076 1.447174 16 1 0 -0.480222 2.556963 0.518040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081266 0.000000 3 H 1.082098 1.807583 0.000000 4 C 1.330301 2.127237 2.124870 0.000000 5 H 2.124870 3.099849 2.513818 1.082099 0.000000 6 H 2.127236 2.522737 3.099848 1.081265 1.807585 7 C 3.239756 3.789003 3.776778 2.559829 2.610124 8 H 3.028140 3.278785 3.775217 2.510581 2.972461 9 H 3.980207 4.588335 4.561473 3.006367 2.819635 10 C 3.257295 3.938179 3.401852 2.943168 2.809316 11 H 4.040581 4.850940 4.011322 3.625913 3.175471 12 C 2.943072 3.437082 2.809188 3.257465 3.402272 13 H 3.625797 4.183229 3.175289 4.040869 4.011984 14 C 2.559871 2.622449 2.610429 3.239793 3.777046 15 H 2.510675 2.305282 2.972812 3.027964 3.775158 16 H 3.006467 2.854495 2.820185 3.980296 4.561876 6 7 8 9 10 6 H 0.000000 7 C 2.622683 0.000000 8 H 2.305244 1.082720 0.000000 9 H 2.854852 1.079658 1.805621 0.000000 10 C 3.437364 1.338865 2.136672 2.131231 0.000000 11 H 4.183636 2.117090 3.100613 2.489332 1.092686 12 C 3.938292 2.476777 2.778645 3.468959 1.464756 13 H 4.851174 3.401365 3.842461 4.292457 2.167042 14 C 3.788809 2.964224 2.749196 4.040574 2.476777 15 H 3.278326 2.749189 2.154283 3.778671 2.778646 16 H 4.588104 4.040578 3.778683 5.114524 3.468958 11 12 13 14 15 11 H 0.000000 12 C 2.167041 0.000000 13 H 2.390914 1.092686 0.000000 14 C 3.401362 1.338865 2.117090 0.000000 15 H 3.842461 2.136673 3.100613 1.082719 0.000000 16 H 4.292450 2.131230 2.489330 1.079658 1.805620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050920 3.2381249 2.1508469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059135437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832038430956E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-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 0.010122380 -0.000093831 -0.003695775 2 1 0.000721203 0.000016345 -0.000274125 3 1 0.000609093 0.000011358 -0.000191568 4 6 0.010123174 0.000107065 -0.003695824 5 1 0.000608981 -0.000010578 -0.000191443 6 1 0.000721578 -0.000015367 -0.000274205 7 6 -0.008351815 -0.002634500 0.003342382 8 1 -0.000365362 -0.000331143 0.000102024 9 1 -0.001292110 -0.000236797 0.000504960 10 6 -0.001365498 -0.000236244 0.000286929 11 1 -0.000077505 0.000088624 -0.000074700 12 6 -0.001365450 0.000234466 0.000286887 13 1 -0.000077421 -0.000088705 -0.000074681 14 6 -0.008353360 0.002623533 0.003342167 15 1 -0.000365674 0.000330667 0.000102017 16 1 -0.001292214 0.000235106 0.000504956 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123174 RMS 0.002952732 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002373184 at pt 71 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13508 # 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 1.715218 0.665952 -0.339541 2 1 0 2.079695 1.263177 0.484727 3 1 0 1.376127 1.257797 -1.179501 4 6 0 1.716164 -0.663877 -0.339227 5 1 0 1.377946 -1.256599 -1.178921 6 1 0 2.081467 -1.260192 0.485333 7 6 0 -0.560721 -1.487010 0.595236 8 1 0 -0.032152 -1.084100 1.449640 9 1 0 -0.504454 -2.563139 0.528361 10 6 0 -1.246603 -0.733487 -0.272491 11 1 0 -1.810680 -1.194666 -1.087146 12 6 0 -1.247525 0.732012 -0.272409 13 1 0 -1.812233 1.192574 -1.086976 14 6 0 -0.562535 1.486300 0.595359 15 1 0 -0.033396 1.083959 1.449679 16 1 0 -0.507627 2.562505 0.528601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 H 1.082033 1.806846 0.000000 4 C 1.329830 2.127109 2.124739 0.000000 5 H 2.124739 3.099911 2.514397 1.082033 0.000000 6 H 2.127108 2.523370 3.099910 1.081174 1.806847 7 C 3.269397 3.814124 3.799347 2.595183 2.638021 8 H 3.052401 3.301615 3.792112 2.536383 2.987886 9 H 4.013381 4.617404 4.588347 3.048122 2.857498 10 C 3.276478 3.952759 3.415640 2.964336 2.825512 11 H 4.056202 4.862797 4.022294 3.644139 3.190548 12 C 2.964239 3.453372 2.825387 3.276647 3.416055 13 H 3.644022 4.197897 3.190369 4.056491 4.022952 14 C 2.595219 2.653940 2.638323 3.269431 3.799609 15 H 2.536472 2.329894 2.988238 3.052225 3.792050 16 H 3.048216 2.895585 2.858042 4.013466 4.588744 6 7 8 9 10 6 H 0.000000 7 C 2.654182 0.000000 8 H 2.329867 1.082464 0.000000 9 H 2.895947 1.079671 1.805375 0.000000 10 C 3.453660 1.338350 2.136249 2.130674 0.000000 11 H 4.198308 2.116193 3.100109 2.487731 1.092946 12 C 3.952877 2.479630 2.782238 3.471513 1.465500 13 H 4.863035 3.402395 3.845303 4.292432 2.166341 14 C 3.813930 2.973310 2.760083 4.050409 2.479631 15 H 3.301160 2.760078 2.168060 3.791048 2.782239 16 H 4.617174 4.050412 3.791058 5.125645 3.471513 11 12 13 14 15 11 H 0.000000 12 C 2.166340 0.000000 13 H 2.387240 1.092946 0.000000 14 C 3.402392 1.338351 2.116193 0.000000 15 H 3.845303 2.136249 3.100109 1.082464 0.000000 16 H 4.292426 2.130674 2.487730 1.079671 1.805375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855065 3.1839054 2.1247193 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2705739991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816335643378E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-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 0.009006646 -0.000061570 -0.003233636 2 1 0.000679492 0.000011682 -0.000250721 3 1 0.000563020 0.000007995 -0.000176620 4 6 0.009007249 0.000073308 -0.003233582 5 1 0.000562935 -0.000007283 -0.000176509 6 1 0.000679786 -0.000010761 -0.000250771 7 6 -0.007321144 -0.002140909 0.002882769 8 1 -0.000360543 -0.000285721 0.000115046 9 1 -0.001121457 -0.000181995 0.000426354 10 6 -0.001371843 -0.000172203 0.000299450 11 1 -0.000073853 0.000074486 -0.000062605 12 6 -0.001371780 0.000170445 0.000299387 13 1 -0.000073778 -0.000074565 -0.000062598 14 6 -0.007322399 0.002131314 0.002882638 15 1 -0.000360813 0.000285245 0.000115042 16 1 -0.001121518 0.000180531 0.000426358 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007249 RMS 0.002603310 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441652 at pt 71 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39640 # 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 1.733738 0.665772 -0.346118 2 1 0 2.096457 1.263431 0.478510 3 1 0 1.389893 1.258048 -1.183766 4 6 0 1.734685 -0.663672 -0.345804 5 1 0 1.391710 -1.256833 -1.183184 6 1 0 2.098236 -1.260424 0.479115 7 6 0 -0.575621 -1.491170 0.601110 8 1 0 -0.041129 -1.090761 1.452702 9 1 0 -0.531226 -2.568129 0.538421 10 6 0 -1.249625 -0.733786 -0.271873 11 1 0 -1.812584 -1.192932 -1.088778 12 6 0 -1.250546 0.732307 -0.271791 13 1 0 -1.814135 1.190837 -1.088608 14 6 0 -0.577437 1.490439 0.601233 15 1 0 -0.042380 1.090607 1.452741 16 1 0 -0.534401 2.567460 0.538661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081977 1.806217 0.000000 4 C 1.329444 2.126993 2.124634 0.000000 5 H 2.124634 3.099940 2.514882 1.081978 0.000000 6 H 2.126992 2.523855 3.099939 1.081098 1.806219 7 C 3.298905 3.839642 3.821940 2.630382 2.666272 8 H 3.077550 3.325739 3.809946 2.563307 3.004746 9 H 4.046058 4.646413 4.614787 3.089201 2.895013 10 C 3.296169 3.968402 3.430161 2.986049 2.842660 11 H 4.072189 4.875522 4.033880 3.662683 3.206322 12 C 2.985951 3.470947 2.842538 3.296337 3.430573 13 H 3.662566 4.213533 3.206146 4.072479 4.034536 14 C 2.630415 2.686317 2.666573 3.298937 3.822196 15 H 2.563391 2.356611 3.005097 3.077373 3.809880 16 H 3.089289 2.936924 2.895551 4.046140 4.615178 6 7 8 9 10 6 H 0.000000 7 C 2.686565 0.000000 8 H 2.356594 1.082228 0.000000 9 H 2.937291 1.079695 1.805193 0.000000 10 C 3.471239 1.337913 2.135896 2.130138 0.000000 11 H 4.213948 2.115360 3.099615 2.486126 1.093194 12 C 3.968522 2.482202 2.785703 3.473721 1.466093 13 H 4.875764 3.403267 3.848051 4.292191 2.165618 14 C 3.839451 2.981609 2.770418 4.059317 2.482202 15 H 3.325286 2.770414 2.181368 3.802802 2.785704 16 H 4.646183 4.059320 3.802811 5.135590 3.473721 11 12 13 14 15 11 H 0.000000 12 C 2.165618 0.000000 13 H 2.383770 1.093194 0.000000 14 C 3.403265 1.337913 2.115360 0.000000 15 H 3.848051 2.135897 3.099616 1.082228 0.000000 16 H 4.292186 2.130137 2.486124 1.079695 1.805193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674833 3.1299817 2.0987994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9373603498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802512519632E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-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 0.007977383 -0.000039162 -0.002810285 2 1 0.000631751 0.000008074 -0.000226560 3 1 0.000513299 0.000005478 -0.000159362 4 6 0.007977853 0.000049530 -0.002810161 5 1 0.000513235 -0.000004836 -0.000159264 6 1 0.000631976 -0.000007218 -0.000226587 7 6 -0.006373274 -0.001701606 0.002468625 8 1 -0.000349992 -0.000238646 0.000122310 9 1 -0.000955520 -0.000135914 0.000354470 10 6 -0.001374330 -0.000125899 0.000303897 11 1 -0.000069094 0.000061194 -0.000053125 12 6 -0.001374256 0.000124157 0.000303827 13 1 -0.000069027 -0.000061268 -0.000053124 14 6 -0.006374242 0.001693265 0.002468555 15 1 -0.000350218 0.000238180 0.000122310 16 1 -0.000955544 0.000134671 0.000354475 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977853 RMS 0.002283461 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002497193 at pt 71 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65771 # 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 1.752446 0.665625 -0.352628 2 1 0 2.114158 1.263621 0.472116 3 1 0 1.404144 1.258262 -1.188115 4 6 0 1.753394 -0.663501 -0.352313 5 1 0 1.405959 -1.257029 -1.187531 6 1 0 2.115943 -1.260589 0.472720 7 6 0 -0.590385 -1.494900 0.606852 8 1 0 -0.051042 -1.097019 1.456296 9 1 0 -0.557067 -2.572502 0.547922 10 6 0 -1.253078 -0.734024 -0.271167 11 1 0 -1.814618 -1.191326 -1.090389 12 6 0 -1.253999 0.732540 -0.271085 13 1 0 -1.816167 1.189229 -1.090219 14 6 0 -0.592203 1.494151 0.606975 15 1 0 -0.052299 1.096853 1.456335 16 1 0 -0.560243 2.571800 0.548162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805690 0.000000 4 C 1.329127 2.126884 2.124550 0.000000 5 H 2.124550 3.099943 2.515292 1.081930 0.000000 6 H 2.126883 2.524211 3.099942 1.081035 1.805691 7 C 3.328262 3.865507 3.844471 2.665431 2.694769 8 H 3.103497 3.351018 3.828555 2.591331 3.022958 9 H 4.078028 4.675150 4.640575 3.129367 2.931849 10 C 3.316448 3.985139 3.445406 3.008393 2.860723 11 H 4.088582 4.889117 4.046043 3.681584 3.222712 12 C 3.008295 3.489824 2.860603 3.316616 3.445814 13 H 3.681467 4.230116 3.222538 4.088873 4.046696 14 C 2.665459 2.719507 2.695069 3.328291 3.844723 15 H 2.591411 2.385380 3.023310 3.103318 3.828486 16 H 3.129450 2.978177 2.932382 4.078106 4.640961 6 7 8 9 10 6 H 0.000000 7 C 2.719761 0.000000 8 H 2.385372 1.082015 0.000000 9 H 2.978549 1.079726 1.805063 0.000000 10 C 3.490120 1.337540 2.135599 2.129634 0.000000 11 H 4.230534 2.114599 3.099145 2.484582 1.093425 12 C 3.985262 2.484481 2.788949 3.475600 1.466564 13 H 4.889363 3.403989 3.850628 4.291790 2.164906 14 C 3.865316 2.989052 2.779994 4.067234 2.484482 15 H 3.350568 2.779990 2.193873 3.813682 2.788950 16 H 4.674919 4.067236 3.813690 5.144303 3.475599 11 12 13 14 15 11 H 0.000000 12 C 2.164905 0.000000 13 H 2.380556 1.093425 0.000000 14 C 3.403987 1.337540 2.114599 0.000000 15 H 3.850628 2.135600 3.099145 1.082014 0.000000 16 H 4.291786 2.129634 2.484580 1.079726 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510910 3.0763456 2.0730924 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6067684918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790416208648E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007034284 -0.000023705 -0.002425552 2 1 0.000580724 0.000005363 -0.000202617 3 1 0.000462540 0.000003609 -0.000141060 4 6 0.007034649 0.000032825 -0.002425381 5 1 0.000462493 -0.000003036 -0.000140973 6 1 0.000580895 -0.000004575 -0.000202625 7 6 -0.005508771 -0.001315915 0.002098988 8 1 -0.000334527 -0.000192273 0.000124623 9 1 -0.000799957 -0.000098432 0.000290756 10 6 -0.001369867 -0.000092253 0.000300002 11 1 -0.000064300 0.000048875 -0.000045221 12 6 -0.001369789 0.000090527 0.000299938 13 1 -0.000064244 -0.000048943 -0.000045224 14 6 -0.005509468 0.001308714 0.002098959 15 1 -0.000334706 0.000191826 0.000124626 16 1 -0.000799958 0.000097395 0.000290762 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034649 RMS 0.001993110 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521658 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91903 # 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 1.771362 0.665506 -0.359061 2 1 0 2.132753 1.263755 0.465574 3 1 0 1.418813 1.258446 -1.192498 4 6 0 1.772311 -0.663358 -0.358746 5 1 0 1.420627 -1.257194 -1.191910 6 1 0 2.134543 -1.260698 0.466178 7 6 0 -0.604990 -1.498166 0.612455 8 1 0 -0.061872 -1.102713 1.460384 9 1 0 -0.581725 -2.576242 0.556839 10 6 0 -1.257018 -0.734213 -0.270378 11 1 0 -1.816804 -1.189878 -1.091989 12 6 0 -1.257939 0.732725 -0.270296 13 1 0 -1.818351 1.187779 -1.091818 14 6 0 -0.606810 1.497397 0.612578 15 1 0 -0.063134 1.102532 1.460424 16 1 0 -0.584902 2.575507 0.557080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080985 0.000000 3 H 1.081890 1.805254 0.000000 4 C 1.328864 2.126778 2.124484 0.000000 5 H 2.124483 3.099930 2.515641 1.081890 0.000000 6 H 2.126777 2.524454 3.099929 1.080984 1.805254 7 C 3.357435 3.891661 3.866852 2.700315 2.723403 8 H 3.130132 3.377306 3.847763 2.620400 3.042422 9 H 4.109114 4.703434 4.665529 3.168423 2.967730 10 C 3.337389 4.003005 3.461367 3.031446 2.879672 11 H 4.105432 4.903603 4.058769 3.700894 3.239672 12 C 3.031346 3.510027 2.879555 3.337556 3.461771 13 H 3.700777 4.247643 3.239500 4.105723 4.059420 14 C 2.700339 2.753435 2.723701 3.357462 3.867099 15 H 2.620476 2.416121 3.042773 3.129952 3.847691 16 H 3.168501 3.019059 2.968256 4.109189 4.665910 6 7 8 9 10 6 H 0.000000 7 C 2.753694 0.000000 8 H 2.416122 1.081825 0.000000 9 H 3.019435 1.079760 1.804973 0.000000 10 C 3.510326 1.337221 2.135346 2.129174 0.000000 11 H 4.248063 2.113921 3.098708 2.483155 1.093634 12 C 4.003131 2.486456 2.791892 3.477165 1.466938 13 H 4.903852 3.404570 3.852961 4.291290 2.164235 14 C 3.891470 2.995564 2.788603 4.074098 2.486457 15 H 3.376858 2.788600 2.205245 3.823451 2.791893 16 H 4.703203 4.074099 3.823457 5.151750 3.477165 11 12 13 14 15 11 H 0.000000 12 C 2.164235 0.000000 13 H 2.377658 1.093634 0.000000 14 C 3.404568 1.337221 2.113921 0.000000 15 H 3.852961 2.135347 3.098708 1.081825 0.000000 16 H 4.291287 2.129173 2.483154 1.079760 1.804973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364016 3.0230077 2.0476102 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2793246343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779888234831E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-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 0.006175510 -0.000013170 -0.002078654 2 1 0.000528540 0.000003379 -0.000179582 3 1 0.000412581 0.000002222 -0.000122644 4 6 0.006175795 0.000021156 -0.002078452 5 1 0.000412549 -0.000001715 -0.000122569 6 1 0.000528667 -0.000002660 -0.000179577 7 6 -0.004727395 -0.000983436 0.001772085 8 1 -0.000314703 -0.000148609 0.000122504 9 1 -0.000658894 -0.000068866 0.000235984 10 6 -0.001355359 -0.000067612 0.000288312 11 1 -0.000060248 0.000037709 -0.000038123 12 6 -0.001355281 0.000065910 0.000288261 13 1 -0.000060202 -0.000037773 -0.000038128 14 6 -0.004727846 0.000977263 0.001772084 15 1 -0.000314836 0.000148188 0.000122507 16 1 -0.000658878 0.000068013 0.000235991 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175795 RMS 0.001731686 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002509036 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18033 # 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 1.790498 0.665409 -0.365403 2 1 0 2.152201 1.263843 0.458911 3 1 0 1.433835 1.258605 -1.196860 4 6 0 1.791448 -0.663236 -0.365087 5 1 0 1.435647 -1.257335 -1.196270 6 1 0 2.153995 -1.260759 0.459514 7 6 0 -0.619406 -1.500933 0.617910 8 1 0 -0.073559 -1.107691 1.464904 9 1 0 -0.605004 -2.579342 0.565177 10 6 0 -1.261496 -0.734363 -0.269513 11 1 0 -1.819193 -1.188618 -1.093567 12 6 0 -1.262416 0.732869 -0.269431 13 1 0 -1.820739 1.186516 -1.093397 14 6 0 -0.621227 1.500146 0.618033 15 1 0 -0.074826 1.107494 1.464944 16 1 0 -0.608182 2.578577 0.565418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080946 0.000000 3 H 1.081856 1.804898 0.000000 4 C 1.328645 2.126675 2.124431 0.000000 5 H 2.124431 3.099905 2.515941 1.081856 0.000000 6 H 2.126674 2.524603 3.099904 1.080945 1.804898 7 C 3.386382 3.918044 3.888990 2.735002 2.752060 8 H 3.157311 3.404439 3.867374 2.650407 3.062996 9 H 4.139181 4.731125 4.689507 3.206218 3.002442 10 C 3.359051 4.022034 3.478031 3.055267 2.899476 11 H 4.122804 4.919016 4.072071 3.720677 3.257186 12 C 3.055168 3.531576 2.899361 3.359218 3.478432 13 H 3.720560 4.266133 3.257016 4.123095 4.072720 14 C 2.735023 2.788021 2.752355 3.386406 3.889232 15 H 2.650480 2.448713 3.063347 3.157131 3.867300 16 H 3.206292 3.059344 3.002963 4.139253 4.689884 6 7 8 9 10 6 H 0.000000 7 C 2.788284 0.000000 8 H 2.448722 1.081660 0.000000 9 H 3.059723 1.079793 1.804910 0.000000 10 C 3.531877 1.336948 2.135128 2.128764 0.000000 11 H 4.266555 2.113335 3.098316 2.481895 1.093818 12 C 4.022162 2.488114 2.794452 3.478434 1.467233 13 H 4.919269 3.405019 3.854987 4.290754 2.163634 14 C 3.917854 3.001080 2.796058 4.079862 2.488114 15 H 3.403991 2.796056 2.215185 3.831896 2.794453 16 H 4.730893 4.079864 3.831902 5.157921 3.478434 11 12 13 14 15 11 H 0.000000 12 C 2.163634 0.000000 13 H 2.375135 1.093818 0.000000 14 C 3.405018 1.336948 2.113335 0.000000 15 H 3.854987 2.135129 3.098317 1.081660 0.000000 16 H 4.290751 2.128764 2.481893 1.079793 1.804911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234805 2.9700036 2.0223705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9555972589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770769336757E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-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 0.005398362 -0.000006089 -0.001768407 2 1 0.000476869 0.000001955 -0.000157950 3 1 0.000364679 0.000001181 -0.000104782 4 6 0.005398588 0.000013058 -0.001768190 5 1 0.000364657 -0.000000737 -0.000104716 6 1 0.000476963 -0.000001308 -0.000157936 7 6 -0.004028200 -0.000703807 0.001485478 8 1 -0.000291105 -0.000109318 0.000116445 9 1 -0.000534939 -0.000046189 0.000190234 10 6 -0.001328319 -0.000049391 0.000270189 11 1 -0.000057399 0.000027891 -0.000031347 12 6 -0.001328238 0.000047729 0.000270148 13 1 -0.000057364 -0.000027952 -0.000031351 14 6 -0.004028448 0.000698550 0.001485497 15 1 -0.000291196 0.000108928 0.000116448 16 1 -0.000534911 0.000045498 0.000190239 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398588 RMS 0.001498221 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002464468 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44164 # 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 1.809856 0.665330 -0.371635 2 1 0 2.172462 1.263892 0.452151 3 1 0 1.449143 1.258744 -1.201151 4 6 0 1.810806 -0.663132 -0.371318 5 1 0 1.450955 -1.257456 -1.200558 6 1 0 2.174260 -1.260781 0.452755 7 6 0 -0.633597 -1.503178 0.623204 8 1 0 -0.085995 -1.111833 1.469765 9 1 0 -0.626786 -2.581812 0.572968 10 6 0 -1.266552 -0.734482 -0.268582 11 1 0 -1.821865 -1.187569 -1.095091 12 6 0 -1.267472 0.732982 -0.268500 13 1 0 -1.823410 1.185465 -1.094921 14 6 0 -0.635418 1.502372 0.623327 15 1 0 -0.087265 1.111619 1.469805 16 1 0 -0.629963 2.581019 0.573210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328462 2.126574 2.124389 0.000000 5 H 2.124389 3.099873 2.516201 1.081828 0.000000 6 H 2.126573 2.524674 3.099872 1.080917 1.804613 7 C 3.415053 3.944604 3.910791 2.769450 2.780619 8 H 3.184857 3.432235 3.887169 2.681190 3.084485 9 H 4.168144 4.758132 4.712414 3.242663 3.035839 10 C 3.381476 4.042248 3.495373 3.079899 2.920090 11 H 4.140776 4.935410 4.085975 3.741014 3.275265 12 C 3.079799 3.554483 2.919976 3.381641 3.495771 13 H 3.740896 4.285624 3.275097 4.141067 4.086623 14 C 2.769468 2.823183 2.780912 3.415075 3.911030 15 H 2.681258 2.482977 3.084835 3.184675 3.887091 16 H 3.242732 3.098881 3.036354 4.168213 4.712787 6 7 8 9 10 6 H 0.000000 7 C 2.823450 0.000000 8 H 2.482992 1.081520 0.000000 9 H 3.099263 1.079825 1.804865 0.000000 10 C 3.554786 1.336715 2.134938 2.128412 0.000000 11 H 4.286048 2.112848 3.097978 2.480837 1.093974 12 C 4.042378 2.489446 2.796568 3.479426 1.467464 13 H 4.935665 3.405349 3.856657 4.290237 2.163128 14 C 3.944414 3.005550 2.802211 4.084503 2.489446 15 H 3.431789 2.802209 2.223452 3.838858 2.796569 16 H 4.757899 4.084504 3.838863 5.162832 3.479426 11 12 13 14 15 11 H 0.000000 12 C 2.163127 0.000000 13 H 2.373035 1.093974 0.000000 14 C 3.405349 1.336715 2.112848 0.000000 15 H 3.856657 2.134938 3.097978 1.081520 0.000000 16 H 4.290235 2.128411 2.480836 1.079825 1.804866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123719 2.9173952 1.9973931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6361660285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762903755209E-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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-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 0.004699569 -0.000001403 -0.001493330 2 1 0.000427035 0.000000945 -0.000138073 3 1 0.000319627 0.000000382 -0.000087901 4 6 0.004699747 0.000007457 -0.001493108 5 1 0.000319613 0.000000005 -0.000087843 6 1 0.000427103 -0.000000365 -0.000138054 7 6 -0.003409333 -0.000476192 0.001236120 8 1 -0.000264510 -0.000075660 0.000107089 9 1 -0.000429225 -0.000029253 0.000152924 10 6 -0.001287391 -0.000035802 0.000247710 11 1 -0.000055889 0.000019586 -0.000024691 12 6 -0.001287316 0.000034195 0.000247683 13 1 -0.000055863 -0.000019645 -0.000024694 14 6 -0.003409410 0.000471744 0.001236147 15 1 -0.000264564 0.000075306 0.000107092 16 1 -0.000429191 0.000028699 0.000152930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699747 RMS 0.001291380 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002401395 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70294 # 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 1.829427 0.665266 -0.377735 2 1 0 2.193502 1.263911 0.445316 3 1 0 1.464663 1.258867 -1.205314 4 6 0 1.830378 -0.663042 -0.377418 5 1 0 1.466474 -1.257560 -1.204718 6 1 0 2.195304 -1.260772 0.445922 7 6 0 -0.647527 -1.504893 0.628317 8 1 0 -0.099024 -1.115065 1.474847 9 1 0 -0.647030 -2.583676 0.580265 10 6 0 -1.272213 -0.734575 -0.267593 11 1 0 -1.824925 -1.186747 -1.096509 12 6 0 -1.273132 0.733068 -0.267511 13 1 0 -1.826468 1.184639 -1.096339 14 6 0 -0.649349 1.504069 0.628440 15 1 0 -0.100296 1.114834 1.474887 16 1 0 -0.650206 2.582857 0.580506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081805 1.804386 0.000000 4 C 1.328308 2.126476 2.124357 0.000000 5 H 2.124357 3.099838 2.516427 1.081805 0.000000 6 H 2.126475 2.524684 3.099837 1.080898 1.804387 7 C 3.443404 3.971299 3.932165 2.803610 2.808949 8 H 3.212563 3.460511 3.906908 2.712527 3.106631 9 H 4.195977 4.784429 4.734203 3.277734 3.067841 10 C 3.404681 4.063664 3.513349 3.105358 2.941449 11 H 4.159432 4.952849 4.100519 3.761994 3.293939 12 C 3.105257 3.578753 2.941337 3.404846 3.513745 13 H 3.761876 4.306175 3.293772 4.159723 4.101165 14 C 2.803624 2.858848 2.809239 3.443424 3.932400 15 H 2.712592 2.518681 3.106980 3.212379 3.906828 16 H 3.277799 3.137606 3.068351 4.196043 4.734571 6 7 8 9 10 6 H 0.000000 7 C 2.859117 0.000000 8 H 2.518702 1.081404 0.000000 9 H 3.137991 1.079852 1.804829 0.000000 10 C 3.579058 1.336517 2.134769 2.128119 0.000000 11 H 4.306601 2.112465 3.097700 2.480004 1.094099 12 C 4.063796 2.490454 2.798202 3.480161 1.467643 13 H 4.953106 3.405573 3.857940 4.289787 2.162731 14 C 3.971109 3.008963 2.806978 4.088030 2.490454 15 H 3.460066 2.806976 2.229899 3.844248 2.798203 16 H 4.784195 4.088031 3.844251 5.166534 3.480161 11 12 13 14 15 11 H 0.000000 12 C 2.162731 0.000000 13 H 2.371387 1.094099 0.000000 14 C 3.405572 1.336517 2.112465 0.000000 15 H 3.857940 2.134770 3.097700 1.081404 0.000000 16 H 4.289785 2.128119 2.480003 1.079852 1.804830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030826 2.8652679 1.9726948 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3215546832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756142975382E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-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 0.004075353 0.000001672 -0.001251623 2 1 0.000380050 0.000000218 -0.000120192 3 1 0.000277862 -0.000000261 -0.000072236 4 6 0.004075492 0.000003568 -0.001251402 5 1 0.000277854 0.000000596 -0.000072185 6 1 0.000380098 0.000000299 -0.000120170 7 6 -0.002867740 -0.000298700 0.001020481 8 1 -0.000235924 -0.000048398 0.000095295 9 1 -0.000341521 -0.000016966 0.000122944 10 6 -0.001232684 -0.000025601 0.000223366 11 1 -0.000055561 0.000012884 -0.000018193 12 6 -0.001232616 0.000024067 0.000223355 13 1 -0.000055543 -0.000012943 -0.000018195 14 6 -0.002867686 0.000294960 0.001020510 15 1 -0.000235949 0.000048083 0.000095296 16 1 -0.000341486 0.000016524 0.000122949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075492 RMS 0.001109478 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335528 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96424 # 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 1.849198 0.665213 -0.383679 2 1 0 2.215303 1.263908 0.438421 3 1 0 1.480308 1.258975 -1.209287 4 6 0 1.850149 -0.662965 -0.383361 5 1 0 1.482118 -1.257650 -1.208688 6 1 0 2.217107 -1.260739 0.439028 7 6 0 -0.661165 -1.506099 0.633227 8 1 0 -0.112447 -1.117375 1.480007 9 1 0 -0.665778 -2.584980 0.587119 10 6 0 -1.278490 -0.734649 -0.266551 11 1 0 -1.828494 -1.186152 -1.097755 12 6 0 -1.279409 0.733134 -0.266469 13 1 0 -1.830037 1.184041 -1.097584 14 6 0 -0.662986 1.505257 0.633350 15 1 0 -0.113720 1.117126 1.480048 16 1 0 -0.668952 2.584136 0.587361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126382 2.124333 0.000000 5 H 2.124333 3.099803 2.516626 1.081786 0.000000 6 H 2.126381 2.524648 3.099802 1.080886 1.804213 7 C 3.471400 3.998119 3.953024 2.837433 2.836906 8 H 3.240216 3.489102 3.926348 2.744160 3.129121 9 H 4.222714 4.810060 4.754866 3.311474 3.098416 10 C 3.428668 4.086295 3.531891 3.131640 2.963463 11 H 4.178861 4.971411 4.115733 3.783715 3.313242 12 C 3.131539 3.604387 2.963352 3.428832 3.532284 13 H 3.783598 4.327871 3.313076 4.179152 4.116378 14 C 2.837444 2.894960 2.837195 3.471417 3.953255 15 H 2.744221 2.555559 3.129467 3.240031 3.926265 16 H 3.311535 3.175550 3.098922 4.222776 4.755231 6 7 8 9 10 6 H 0.000000 7 C 2.895231 0.000000 8 H 2.555585 1.081311 0.000000 9 H 3.175937 1.079875 1.804796 0.000000 10 C 3.604693 1.336348 2.134620 2.127885 0.000000 11 H 4.328297 2.112184 3.097484 2.479401 1.094194 12 C 4.086427 2.491153 2.799350 3.480666 1.467783 13 H 4.971670 3.405704 3.858835 4.289434 2.162450 14 C 3.997928 3.011357 2.810359 4.090499 2.491153 15 H 3.488656 2.810358 2.234501 3.848074 2.799351 16 H 4.809824 4.090500 3.848077 5.169117 3.480666 11 12 13 14 15 11 H 0.000000 12 C 2.162450 0.000000 13 H 2.370193 1.094194 0.000000 14 C 3.405704 1.336349 2.112184 0.000000 15 H 3.858835 2.134620 3.097484 1.081311 0.000000 16 H 4.289432 2.127885 2.479400 1.079875 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955667 2.8137231 1.9482824 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0121467900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750348712427E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 0.003521407 0.000003716 -0.001041142 2 1 0.000336628 -0.000000340 -0.000104457 3 1 0.000239555 -0.000000819 -0.000057854 4 6 0.003521524 0.000000803 -0.001040932 5 1 0.000239552 0.000001107 -0.000057809 6 1 0.000336662 0.000000797 -0.000104433 7 6 -0.002398986 -0.000167871 0.000834777 8 1 -0.000206502 -0.000027732 0.000082072 9 1 -0.000270482 -0.000008397 0.000098887 10 6 -0.001165767 -0.000017918 0.000199600 11 1 -0.000056049 0.000007776 -0.000012040 12 6 -0.001165710 0.000016470 0.000199600 13 1 -0.000056039 -0.000007836 -0.000012039 14 6 -0.002398843 0.000164742 0.000834806 15 1 -0.000206504 0.000027456 0.000082072 16 1 -0.000270447 0.000008047 0.000098893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521524 RMS 0.000950534 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280430 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22554 # 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 1.869151 0.665171 -0.389441 2 1 0 2.237866 1.263888 0.431469 3 1 0 1.495970 1.259071 -1.213000 4 6 0 1.870103 -0.662897 -0.389121 5 1 0 1.497780 -1.257727 -1.212398 6 1 0 2.239673 -1.260689 0.432078 7 6 0 -0.674483 -1.506843 0.637902 8 1 0 -0.126042 -1.118823 1.485092 9 1 0 -0.683135 -2.585791 0.593567 10 6 0 -1.285383 -0.734706 -0.265454 11 1 0 -1.832705 -1.185769 -1.098752 12 6 0 -1.286302 0.733183 -0.265372 13 1 0 -1.834247 1.183653 -1.098581 14 6 0 -0.676303 1.505983 0.638026 15 1 0 -0.127315 1.118556 1.485132 16 1 0 -0.686308 2.584925 0.593809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080883 0.000000 3 H 1.081772 1.804082 0.000000 4 C 1.328068 2.126293 2.124314 0.000000 5 H 2.124314 3.099770 2.516799 1.081772 0.000000 6 H 2.126292 2.524578 3.099769 1.080882 1.804083 7 C 3.499021 4.025089 3.973284 2.870877 2.864331 8 H 3.267614 3.517882 3.945251 2.775813 3.151594 9 H 4.248438 4.835138 4.774426 3.343983 3.127563 10 C 3.453421 4.110154 3.550904 3.158724 2.986009 11 H 4.199147 4.991187 4.131630 3.806278 3.333200 12 C 3.158623 3.631390 2.985899 3.453584 3.551295 13 H 3.806160 4.350815 3.333035 4.199438 4.132275 14 C 2.870886 2.931494 2.864617 3.499036 3.973512 15 H 2.775871 2.593339 3.151938 3.267427 3.945164 16 H 3.344040 3.212831 3.128064 4.248498 4.774788 6 7 8 9 10 6 H 0.000000 7 C 2.931767 0.000000 8 H 2.593370 1.081239 0.000000 9 H 3.213220 1.079894 1.804762 0.000000 10 C 3.631698 1.336206 2.134486 2.127706 0.000000 11 H 4.351243 2.111998 3.097326 2.479015 1.094259 12 C 4.110287 2.491574 2.800046 3.480974 1.467890 13 H 4.991447 3.405759 3.859369 4.289188 2.162280 14 C 4.024898 3.012826 2.812457 4.092022 2.491575 15 H 3.517436 2.812456 2.237380 3.850456 2.800046 16 H 4.834901 4.092022 3.850459 5.170717 3.480974 11 12 13 14 15 11 H 0.000000 12 C 2.162280 0.000000 13 H 2.369422 1.094259 0.000000 14 C 3.405758 1.336206 2.111998 0.000000 15 H 3.859369 2.134486 3.097326 1.081239 0.000000 16 H 4.289187 2.127706 2.479015 1.079894 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897184 2.7628687 1.9241479 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7081167562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000126 0.000000 -0.000010 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745394887413E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-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 0.003032898 0.000005154 -0.000859421 2 1 0.000297203 -0.000000829 -0.000090946 3 1 0.000204704 -0.000001360 -0.000044689 4 6 0.003032996 -0.000001270 -0.000859226 5 1 0.000204703 0.000001604 -0.000044650 6 1 0.000297227 0.000001232 -0.000090922 7 6 -0.001997303 -0.000078423 0.000675300 8 1 -0.000177402 -0.000013298 0.000068439 9 1 -0.000214008 -0.000002787 0.000079339 10 6 -0.001089392 -0.000012133 0.000178288 11 1 -0.000056906 0.000004144 -0.000006460 12 6 -0.001089344 0.000010782 0.000178297 13 1 -0.000056902 -0.000004207 -0.000006458 14 6 -0.001997112 0.000075819 0.000675328 15 1 -0.000177389 0.000013060 0.000068437 16 1 -0.000213975 0.000002509 0.000079345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032996 RMS 0.000812376 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248691 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48684 # 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 1.889267 0.665137 -0.394994 2 1 0 2.261226 1.263858 0.424450 3 1 0 1.511518 1.259155 -1.216370 4 6 0 1.890219 -0.662837 -0.394673 5 1 0 1.513328 -1.257793 -1.215765 6 1 0 2.263035 -1.260627 0.425061 7 6 0 -0.687462 -1.507200 0.642305 8 1 0 -0.139578 -1.119537 1.489948 9 1 0 -0.699249 -2.586199 0.599610 10 6 0 -1.292881 -0.734752 -0.264291 11 1 0 -1.837687 -1.185566 -1.099423 12 6 0 -1.293800 0.733220 -0.264209 13 1 0 -1.839229 1.183445 -1.099252 14 6 0 -0.689280 1.506324 0.642428 15 1 0 -0.140849 1.119252 1.489987 16 1 0 -0.702420 2.585311 0.599853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803989 0.000000 4 C 1.327974 2.126209 2.124301 0.000000 5 H 2.124301 3.099739 2.516949 1.081763 0.000000 6 H 2.126208 2.524486 3.099738 1.080884 1.803990 7 C 3.526268 4.052281 3.992857 2.903913 2.891038 8 H 3.294583 3.546790 3.963389 2.807214 3.173656 9 H 4.273270 4.859839 4.792914 3.375392 3.155273 10 C 3.478914 4.135274 3.570263 3.186581 3.008934 11 H 4.220368 5.012281 4.148194 3.829779 3.353812 12 C 3.186480 3.659787 3.008825 3.479076 3.570652 13 H 3.829661 4.375142 3.353648 4.220660 4.148838 14 C 2.903919 2.968466 2.891321 3.526281 3.993082 15 H 2.807267 2.631776 3.173998 3.294393 3.963299 16 H 3.375446 3.249647 3.155769 4.273328 4.793272 6 7 8 9 10 6 H 0.000000 7 C 2.968741 0.000000 8 H 2.631813 1.081184 0.000000 9 H 3.250037 1.079907 1.804724 0.000000 10 C 3.660094 1.336085 2.134366 2.127575 0.000000 11 H 4.375570 2.111891 3.097221 2.478815 1.094300 12 C 4.135407 2.491765 2.800357 3.481122 1.467972 13 H 5.012543 3.405754 3.859598 4.289044 2.162207 14 C 4.052090 3.013524 2.813468 4.092758 2.491765 15 H 3.546343 2.813467 2.238789 3.851616 2.800357 16 H 4.859601 4.092759 3.851618 5.171511 3.481122 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.369012 1.094300 0.000000 14 C 3.405754 1.336085 2.111891 0.000000 15 H 3.859598 2.134366 3.097221 1.081184 0.000000 16 H 4.289043 2.127575 2.478815 1.079907 1.804725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853762 2.7128105 1.9002681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4094114009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000175 0.000000 -0.000010 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741168460867E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-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 0.002604580 0.000006316 -0.000703742 2 1 0.000261924 -0.000001347 -0.000079696 3 1 0.000173190 -0.000001956 -0.000032566 4 6 0.002604665 -0.000002987 -0.000703563 5 1 0.000173192 0.000002162 -0.000032533 6 1 0.000261940 0.000001701 -0.000079674 7 6 -0.001655917 -0.000023366 0.000538741 8 1 -0.000149622 -0.000004246 0.000055253 9 1 -0.000169656 0.000000503 0.000063125 10 6 -0.001006986 -0.000007749 0.000160373 11 1 -0.000057714 0.000001779 -0.000001631 12 6 -0.001006953 0.000006504 0.000160394 13 1 -0.000057716 -0.000001843 -0.000001625 14 6 -0.001655703 0.000021207 0.000538764 15 1 -0.000149598 0.000004045 0.000055249 16 1 -0.000169627 -0.000000723 0.000063131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604665 RMS 0.000692790 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002262441 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74815 # 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 1.909529 0.665109 -0.400312 2 1 0 2.285460 1.263822 0.417334 3 1 0 1.526787 1.259229 -1.219294 4 6 0 1.910482 -0.662784 -0.399989 5 1 0 1.528597 -1.257849 -1.218685 6 1 0 2.287270 -1.260558 0.417947 7 6 0 -0.700085 -1.507267 0.646390 8 1 0 -0.152831 -1.119693 1.494429 9 1 0 -0.714285 -2.586306 0.605215 10 6 0 -1.300969 -0.734789 -0.263041 11 1 0 -1.843565 -1.185503 -1.099694 12 6 0 -1.301887 0.733246 -0.262959 13 1 0 -1.845108 1.183375 -1.099522 14 6 0 -0.701902 1.506374 0.646514 15 1 0 -0.154100 1.119390 1.494468 16 1 0 -0.717453 2.585399 0.605459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080891 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327893 2.126131 2.124291 0.000000 5 H 2.124291 3.099713 2.517078 1.081758 0.000000 6 H 2.126130 2.524380 3.099712 1.080890 1.803928 7 C 3.553152 4.079813 4.011637 2.936515 2.916803 8 H 3.320977 3.575826 3.980537 2.838106 3.194883 9 H 4.297346 4.884388 4.810340 3.405844 3.181499 10 C 3.505118 4.161709 3.589809 3.215176 3.032044 11 H 4.242595 5.034820 4.165368 3.854308 3.375037 12 C 3.215074 3.689630 3.031935 3.505280 3.590197 13 H 3.854191 4.401012 3.374874 4.242888 4.166012 14 C 2.936518 3.005941 2.917083 3.553162 4.011860 15 H 2.838155 2.670679 3.195221 3.320784 3.980444 16 H 3.405895 3.286250 3.181991 4.297401 4.810696 6 7 8 9 10 6 H 0.000000 7 C 3.006218 0.000000 8 H 2.670721 1.081143 0.000000 9 H 3.286642 1.079917 1.804684 0.000000 10 C 3.689938 1.335983 2.134262 2.127483 0.000000 11 H 4.401440 2.111845 3.097158 2.478758 1.094322 12 C 4.161844 2.491783 2.800380 3.481153 1.468036 13 H 5.035084 3.405707 3.859599 4.288983 2.162207 14 C 4.079621 3.013642 2.813657 4.092907 2.491783 15 H 3.575379 2.813656 2.239083 3.851851 2.800380 16 H 4.884149 4.092907 3.851852 5.171705 3.481153 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.368878 1.094322 0.000000 14 C 3.405707 1.335983 2.111845 0.000000 15 H 3.859598 2.134262 3.097158 1.081143 0.000000 16 H 4.288983 2.127482 2.478757 1.079917 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823433 2.6636461 1.8766090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1158102068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737569211505E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-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 0.002230940 0.000007476 -0.000571252 2 1 0.000230727 -0.000002006 -0.000070748 3 1 0.000144878 -0.000002699 -0.000021218 4 6 0.002231012 -0.000004631 -0.000571088 5 1 0.000144881 0.000002872 -0.000021190 6 1 0.000230737 0.000002317 -0.000070727 7 6 -0.001367524 0.000005430 0.000422326 8 1 -0.000123906 0.000000599 0.000043111 9 1 -0.000135000 0.000002059 0.000049443 10 6 -0.000922122 -0.000004416 0.000145839 11 1 -0.000058174 0.000000409 0.000002363 12 6 -0.000922103 0.000003278 0.000145869 13 1 -0.000058181 -0.000000475 0.000002370 14 6 -0.001367313 -0.000007212 0.000422347 15 1 -0.000123878 -0.000000766 0.000043105 16 1 -0.000134975 -0.000002235 0.000049449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231012 RMS 0.000589644 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002395226 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00945 # 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 1.929917 0.665088 -0.405363 2 1 0 2.310689 1.263783 0.410066 3 1 0 1.541568 1.259291 -1.221642 4 6 0 1.930870 -0.662736 -0.405040 5 1 0 1.543379 -1.257894 -1.221030 6 1 0 2.312502 -1.260485 0.410681 7 6 0 -0.712336 -1.507147 0.650110 8 1 0 -0.165588 -1.119489 1.498398 9 1 0 -0.728397 -2.586219 0.610322 10 6 0 -1.309633 -0.734818 -0.261682 11 1 0 -1.850457 -1.185530 -1.099494 12 6 0 -1.310551 0.733265 -0.261599 13 1 0 -1.852001 1.183394 -1.099321 14 6 0 -0.714151 1.506238 0.650233 15 1 0 -0.166853 1.119168 1.498437 16 1 0 -0.731563 2.585293 0.610566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080902 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126061 2.124284 0.000000 5 H 2.124284 3.099693 2.517186 1.081759 0.000000 6 H 2.126060 2.524269 3.099692 1.080901 1.803895 7 C 3.579682 4.107841 4.029481 2.968654 2.941350 8 H 3.346664 3.605052 3.996448 2.868246 3.214812 9 H 4.320792 4.909039 4.826674 3.435469 3.206129 10 C 3.532006 4.189557 3.609341 3.244473 3.055100 11 H 4.265892 5.058957 4.183050 3.879951 3.396783 12 C 3.244372 3.721017 3.054991 3.532167 3.609729 13 H 3.879835 4.428623 3.396621 4.266185 4.183695 14 C 2.968655 3.044031 2.941627 3.579690 4.029701 15 H 2.868291 2.709923 3.215147 3.346468 3.996351 16 H 3.435517 3.322934 3.206617 4.320844 4.827027 6 7 8 9 10 6 H 0.000000 7 C 3.044308 0.000000 8 H 2.709970 1.081113 0.000000 9 H 3.323325 1.079925 1.804642 0.000000 10 C 3.721325 1.335896 2.134172 2.127418 0.000000 11 H 4.429049 2.111841 3.097127 2.478794 1.094332 12 C 4.189691 2.491690 2.800219 3.481109 1.468084 13 H 5.059223 3.405635 3.859456 4.288979 2.162254 14 C 4.107647 3.013385 2.813315 4.092676 2.491690 15 H 3.604604 2.813315 2.238657 3.851489 2.800219 16 H 4.908798 4.092676 3.851491 5.171513 3.481109 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 H 2.368924 1.094332 0.000000 14 C 3.405635 1.335896 2.111841 0.000000 15 H 3.859456 2.134172 3.097126 1.081114 0.000000 16 H 4.288979 2.127418 2.478793 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804199 2.6154645 1.8531367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8270610704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734508759370E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-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 0.001906468 0.000008911 -0.000459104 2 1 0.000203347 -0.000002951 -0.000064202 3 1 0.000119647 -0.000003719 -0.000010269 4 6 0.001906535 -0.000006485 -0.000458957 5 1 0.000119648 0.000003863 -0.000010244 6 1 0.000203352 0.000003223 -0.000064183 7 6 -0.001124872 0.000016336 0.000323794 8 1 -0.000100713 0.000002533 0.000032315 9 1 -0.000107867 0.000002443 0.000037848 10 6 -0.000838042 -0.000001892 0.000133948 11 1 -0.000058124 -0.000000256 0.000005544 12 6 -0.000838036 0.000000858 0.000133985 13 1 -0.000058135 0.000000190 0.000005553 14 6 -0.001124679 -0.000017800 0.000323810 15 1 -0.000100683 -0.000002669 0.000032307 16 1 -0.000107847 -0.000002584 0.000037855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906535 RMS 0.000500983 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002831055 at pt 72 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27075 # 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 1.950408 0.665071 -0.410115 2 1 0 2.337094 1.263745 0.402562 3 1 0 1.555596 1.259343 -1.223247 4 6 0 1.951362 -0.662693 -0.409790 5 1 0 1.557407 -1.257930 -1.222632 6 1 0 2.338908 -1.260412 0.403180 7 6 0 -0.724191 -1.506932 0.653410 8 1 0 -0.177645 -1.119107 1.501727 9 1 0 -0.741710 -2.586033 0.614856 10 6 0 -1.318862 -0.734843 -0.260189 11 1 0 -1.858476 -1.185605 -1.098758 12 6 0 -1.319780 0.733278 -0.260106 13 1 0 -1.860021 1.183460 -1.098583 14 6 0 -0.726004 1.506008 0.653534 15 1 0 -0.178907 1.118770 1.501764 16 1 0 -0.744874 2.585090 0.615102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803888 0.000000 4 C 1.327764 2.125998 2.124279 0.000000 5 H 2.124279 3.099679 2.517273 1.081767 0.000000 6 H 2.125997 2.524158 3.099678 1.080917 1.803889 7 C 3.605852 4.136550 4.046177 3.000287 2.964326 8 H 3.371504 3.634565 4.010814 2.897392 3.232926 9 H 4.343701 4.934054 4.841813 3.464358 3.228957 10 C 3.559545 4.218957 3.628603 3.274439 3.077798 11 H 4.290318 5.084887 4.201089 3.906786 3.418893 12 C 3.274337 3.754097 3.077689 3.559707 3.628990 13 H 3.906672 4.458212 3.418733 4.290613 4.201736 14 C 3.000285 3.082896 2.964600 3.605858 4.046396 15 H 2.897432 2.749458 3.233256 3.371305 4.010713 16 H 3.464403 3.360007 3.229442 4.343752 4.842165 6 7 8 9 10 6 H 0.000000 7 C 3.083174 0.000000 8 H 2.749511 1.081093 0.000000 9 H 3.360399 1.079931 1.804599 0.000000 10 C 3.754405 1.335821 2.134099 2.127372 0.000000 11 H 4.458637 2.111858 3.097116 2.478878 1.094334 12 C 4.219093 2.491542 2.799974 3.481027 1.468121 13 H 5.085155 3.405554 3.859250 4.289005 2.162323 14 C 4.136356 3.012941 2.812713 4.092254 2.491542 15 H 3.634114 2.812713 2.237878 3.850834 2.799974 16 H 4.933812 4.092254 3.850834 5.171123 3.481027 11 12 13 14 15 11 H 0.000000 12 C 2.162323 0.000000 13 H 2.369065 1.094334 0.000000 14 C 3.405554 1.335821 2.111858 0.000000 15 H 3.859250 2.134099 3.097116 1.081093 0.000000 16 H 4.289005 2.127372 2.478877 1.079931 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794414 2.5683504 1.8298298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5430639481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731909233856E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-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 0.001625884 0.000010966 -0.000364583 2 1 0.000179356 -0.000004393 -0.000060292 3 1 0.000097445 -0.000005213 0.000000809 4 6 0.001625947 -0.000008902 -0.000364451 5 1 0.000097444 0.000005332 0.000000830 6 1 0.000179357 0.000004630 -0.000060276 7 6 -0.000921220 0.000016914 0.000241167 8 1 -0.000080256 0.000002753 0.000022915 9 1 -0.000086466 0.000002163 0.000028129 10 6 -0.000757359 -0.000000037 0.000123714 11 1 -0.000057512 -0.000000483 0.000008024 12 6 -0.000757370 -0.000000896 0.000123760 13 1 -0.000057525 0.000000417 0.000008035 14 6 -0.000921048 -0.000018112 0.000241178 15 1 -0.000080227 -0.000002862 0.000022906 16 1 -0.000086449 -0.000002276 0.000028135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625947 RMS 0.000425069 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003982914 at pt 13 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53204 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970970 0.665058 -0.414527 2 1 0 2.364909 1.263711 0.394703 3 1 0 1.568529 1.259382 -1.223893 4 6 0 1.971924 -0.662654 -0.414200 5 1 0 1.570341 -1.257954 -1.223274 6 1 0 2.366725 -1.260340 0.395324 7 6 0 -0.735616 -1.506696 0.656238 8 1 0 -0.188804 -1.118689 1.504282 9 1 0 -0.754308 -2.585820 0.618752 10 6 0 -1.328650 -0.734863 -0.258547 11 1 0 -1.867731 -1.185694 -1.097422 12 6 0 -1.329569 0.733287 -0.258463 13 1 0 -1.869278 1.183538 -1.097245 14 6 0 -0.737426 1.505756 0.656362 15 1 0 -0.190060 1.118337 1.504318 16 1 0 -0.757469 2.584861 0.618999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803910 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517337 1.081782 0.000000 6 H 2.125944 2.524052 3.099674 1.080937 1.803910 7 C 3.631619 4.166150 4.061424 3.031339 2.985277 8 H 3.395320 3.664484 4.023230 2.925284 3.248623 9 H 4.366121 4.959697 4.855563 3.492549 3.249659 10 C 3.587701 4.250107 3.647267 3.305032 3.099754 11 H 4.315930 5.112852 4.219274 3.934884 3.441133 12 C 3.304931 3.789082 3.099646 3.587863 3.647654 13 H 3.934772 4.490064 3.440975 4.316227 4.219923 14 C 3.031334 3.122745 2.985547 3.631623 4.061640 15 H 2.925317 2.789310 3.248948 3.395116 4.023125 16 H 3.492592 3.397792 3.250140 4.366170 4.855914 6 7 8 9 10 6 H 0.000000 7 C 3.123025 0.000000 8 H 2.789369 1.081079 0.000000 9 H 3.398185 1.079937 1.804559 0.000000 10 C 3.789389 1.335757 2.134043 2.127337 0.000000 11 H 4.490487 2.111883 3.097120 2.478975 1.094334 12 C 4.250244 2.491381 2.799719 3.480934 1.468150 13 H 5.113123 3.405474 3.859040 4.289040 2.162396 14 C 4.165955 3.012453 2.812058 4.091784 2.491381 15 H 3.664031 2.812057 2.237026 3.850114 2.799719 16 H 4.959455 4.091784 3.850115 5.170682 3.480934 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 H 2.369233 1.094334 0.000000 14 C 3.405474 1.335757 2.111883 0.000000 15 H 3.859039 2.134043 3.097120 1.081079 0.000000 16 H 4.289040 2.127337 2.478975 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793106 2.5223930 1.8066915 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2640542331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729701906621E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-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 0.001384289 0.000014136 -0.000285177 2 1 0.000158144 -0.000006660 -0.000059488 3 1 0.000078361 -0.000007491 0.000012773 4 6 0.001384350 -0.000012383 -0.000285059 5 1 0.000078357 0.000007590 0.000012789 6 1 0.000158140 0.000006864 -0.000059475 7 6 -0.000750645 0.000013053 0.000172524 8 1 -0.000062575 0.000002184 0.000014779 9 1 -0.000069405 0.000001629 0.000020153 10 6 -0.000681913 0.000001175 0.000114341 11 1 -0.000056355 -0.000000468 0.000009987 12 6 -0.000681940 -0.000002013 0.000114396 13 1 -0.000056373 0.000000402 0.000010002 14 6 -0.000750495 -0.000014029 0.000172528 15 1 -0.000062545 -0.000002269 0.000014767 16 1 -0.000069394 -0.000001719 0.000020160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384350 RMS 0.000360371 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006570820 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79333 # 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 1.991552 0.665048 -0.418548 2 1 0 2.394435 1.263682 0.386317 3 1 0 1.579937 1.259408 -1.223295 4 6 0 1.992507 -0.662618 -0.418219 5 1 0 1.581750 -1.257968 -1.222673 6 1 0 2.396252 -1.260272 0.386941 7 6 0 -0.746556 -1.506480 0.658538 8 1 0 -0.198858 -1.118317 1.505929 9 1 0 -0.766224 -2.585625 0.621959 10 6 0 -1.338996 -0.734881 -0.256748 11 1 0 -1.878328 -1.185776 -1.095428 12 6 0 -1.339915 0.733291 -0.256663 13 1 0 -1.879880 1.183608 -1.095247 14 6 0 -0.748364 1.505526 0.658662 15 1 0 -0.200109 1.117951 1.505962 16 1 0 -0.769384 2.584650 0.622207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803962 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517376 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803962 7 C 3.656895 4.196871 4.074801 3.061694 3.003618 8 H 3.417879 3.694945 4.033157 2.951625 3.261186 9 H 4.388036 4.986226 4.867619 3.520017 3.267770 10 C 3.616425 4.283257 3.664911 3.336197 3.120479 11 H 4.342775 5.143143 4.237319 3.964300 3.463169 12 C 3.336096 3.826240 3.120371 3.616587 3.665299 13 H 3.964191 4.524512 3.463015 4.343075 4.237972 14 C 3.061686 3.163834 3.003884 3.656897 4.075015 15 H 2.951650 2.829576 3.261506 3.417670 4.033046 16 H 3.520058 3.436619 3.268249 4.388084 4.867969 6 7 8 9 10 6 H 0.000000 7 C 3.164115 0.000000 8 H 2.829643 1.081071 0.000000 9 H 3.437011 1.079944 1.804522 0.000000 10 C 3.826546 1.335702 2.134003 2.127310 0.000000 11 H 4.524931 2.111908 3.097132 2.479066 1.094335 12 C 4.283395 2.491234 2.799500 3.480848 1.468172 13 H 5.143417 3.405402 3.858861 4.289073 2.162460 14 C 4.196675 3.012007 2.811472 4.091355 2.491234 15 H 3.694489 2.811472 2.236269 3.849471 2.799500 16 H 4.985983 4.091355 3.849471 5.170276 3.480848 11 12 13 14 15 11 H 0.000000 12 C 2.162460 0.000000 13 H 2.369385 1.094335 0.000000 14 C 3.405402 1.335702 2.111908 0.000000 15 H 3.858861 2.134003 3.097132 1.081071 0.000000 16 H 4.289073 2.127310 2.479066 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800148 2.4776993 1.7837573 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9907471431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727825919272E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-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 0.001177258 0.000019183 -0.000218620 2 1 0.000138868 -0.000010257 -0.000062632 3 1 0.000062720 -0.000011048 0.000026729 4 6 0.001177322 -0.000017697 -0.000218513 5 1 0.000062711 0.000011134 0.000026743 6 1 0.000138857 0.000010430 -0.000062623 7 6 -0.000608161 0.000008582 0.000115845 8 1 -0.000047604 0.000001402 0.000007656 9 1 -0.000055665 0.000001111 0.000013761 10 6 -0.000612794 0.000001691 0.000105486 11 1 -0.000054696 -0.000000324 0.000011673 12 6 -0.000612840 -0.000002443 0.000105552 13 1 -0.000054719 0.000000260 0.000011693 14 6 -0.000608027 -0.000009372 0.000115842 15 1 -0.000047573 -0.000001466 0.000007638 16 1 -0.000055659 -0.000001185 0.000013770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177322 RMS 0.000305567 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011468890 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05459 # 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 2.012079 0.665042 -0.422116 2 1 0 2.426028 1.263661 0.377173 3 1 0 1.589281 1.259419 -1.221089 4 6 0 2.013034 -0.662586 -0.421786 5 1 0 1.591095 -1.257968 -1.220463 6 1 0 2.427846 -1.260210 0.377801 7 6 0 -0.756938 -1.506303 0.660250 8 1 0 -0.207596 -1.118025 1.506521 9 1 0 -0.777446 -2.585465 0.624438 10 6 0 -1.349893 -0.734896 -0.254796 11 1 0 -1.890368 -1.185844 -1.092716 12 6 0 -1.350813 0.733293 -0.254710 13 1 0 -1.891925 1.183662 -1.092531 14 6 0 -0.758743 1.505336 0.660373 15 1 0 -0.208840 1.117647 1.506550 16 1 0 -0.780605 2.584476 0.624689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081001 0.000000 3 H 1.081850 1.804052 0.000000 4 C 1.327629 2.125871 2.124277 0.000000 5 H 2.124277 3.099705 2.517388 1.081850 0.000000 6 H 2.125870 2.523871 3.099704 1.081000 1.804053 7 C 3.681536 4.228960 4.085755 3.091182 3.018610 8 H 3.438884 3.726101 4.039909 2.976070 3.269758 9 H 4.409368 5.013897 4.877551 3.546665 3.282666 10 C 3.645638 4.318703 3.681000 3.367848 3.139352 11 H 4.370877 5.176091 4.254849 3.995059 3.484552 12 C 3.367748 3.865889 3.139244 3.645801 3.681389 13 H 3.994955 4.561924 3.484403 4.371182 4.255508 14 C 3.091170 3.206459 3.018873 3.681536 4.085968 15 H 2.976085 2.870425 3.270069 3.438668 4.039791 16 H 3.546704 3.476825 3.283144 4.409415 4.877902 6 7 8 9 10 6 H 0.000000 7 C 3.206741 0.000000 8 H 2.870503 1.081069 0.000000 9 H 3.477216 1.079951 1.804489 0.000000 10 C 3.866193 1.335655 2.133980 2.127289 0.000000 11 H 4.562337 2.111930 3.097152 2.479144 1.094338 12 C 4.318842 2.491110 2.799332 3.480777 1.468189 13 H 5.176370 3.405340 3.858729 4.289098 2.162512 14 C 4.228764 3.011639 2.811005 4.091002 2.491110 15 H 3.725640 2.811005 2.235672 3.848958 2.799332 16 H 5.013654 4.091002 3.848958 5.169942 3.480777 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 H 2.369506 1.094338 0.000000 14 C 3.405340 1.335655 2.111930 0.000000 15 H 3.858729 2.133980 3.097152 1.081070 0.000000 16 H 4.289098 2.127289 2.479144 1.079951 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816235 2.4344113 1.7611000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7244381193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726227077409E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-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 0.001000883 0.000027271 -0.000162914 2 1 0.000120326 -0.000015973 -0.000071095 3 1 0.000051236 -0.000016651 0.000044297 4 6 0.001000954 -0.000026010 -0.000162816 5 1 0.000051217 0.000016730 0.000044304 6 1 0.000120307 0.000016113 -0.000071089 7 6 -0.000489692 0.000005473 0.000069021 8 1 -0.000035235 0.000000656 0.000001228 9 1 -0.000044519 0.000000749 0.000008731 10 6 -0.000550477 0.000001384 0.000097282 11 1 -0.000052569 -0.000000085 0.000013354 12 6 -0.000550548 -0.000002056 0.000097362 13 1 -0.000052596 0.000000022 0.000013382 14 6 -0.000489568 -0.000006111 0.000069007 15 1 -0.000035201 -0.000000703 0.000001203 16 1 -0.000044518 -0.000000809 0.000008741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000954 RMS 0.000259570 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020510667 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31583 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032438 0.665038 -0.425160 2 1 0 2.460078 1.263649 0.366963 3 1 0 1.595921 1.259412 -1.216808 4 6 0 2.033394 -0.662557 -0.424828 5 1 0 1.597736 -1.257954 -1.216180 6 1 0 2.461898 -1.260154 0.367594 7 6 0 -0.766665 -1.506165 0.661310 8 1 0 -0.214798 -1.117809 1.505907 9 1 0 -0.787921 -2.585343 0.626159 10 6 0 -1.361320 -0.734909 -0.252703 11 1 0 -1.903923 -1.185895 -1.089233 12 6 0 -1.362242 0.733292 -0.252614 13 1 0 -1.905489 1.183697 -1.089040 14 6 0 -0.768468 1.505185 0.661434 15 1 0 -0.216031 1.117422 1.505930 16 1 0 -0.791080 2.584340 0.626412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081051 0.000000 3 H 1.081912 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099751 2.517366 1.081912 0.000000 6 H 2.125855 2.523803 3.099751 1.081050 1.804195 7 C 3.705336 4.262673 4.093600 3.119568 3.029351 8 H 3.457981 3.758124 4.042655 2.998226 3.273328 9 H 4.429975 5.042958 4.884810 3.572324 3.293559 10 C 3.675212 4.356754 3.694873 3.399845 3.155610 11 H 4.400214 5.212032 4.271383 4.027131 3.504700 12 C 3.399747 3.908361 3.155504 3.675377 3.695266 13 H 4.027035 4.602664 3.504559 4.400526 4.272050 14 C 3.119552 3.250933 3.029610 3.705334 4.093811 15 H 2.998228 2.912076 3.273628 3.457754 4.042529 16 H 3.572363 3.518746 3.294036 4.430023 4.885162 6 7 8 9 10 6 H 0.000000 7 C 3.251216 0.000000 8 H 2.912167 1.081074 0.000000 9 H 3.519134 1.079960 1.804462 0.000000 10 C 3.908662 1.335616 2.133972 2.127273 0.000000 11 H 4.603069 2.111949 3.097181 2.479210 1.094344 12 C 4.356895 2.491012 2.799215 3.480722 1.468202 13 H 5.212318 3.405290 3.858642 4.289117 2.162551 14 C 4.262476 3.011351 2.810656 4.090727 2.491012 15 H 3.757656 2.810656 2.235231 3.848574 2.799215 16 H 5.042716 4.090727 3.848574 5.169684 3.480722 11 12 13 14 15 11 H 0.000000 12 C 2.162551 0.000000 13 H 2.369593 1.094344 0.000000 14 C 3.405290 1.335616 2.111949 0.000000 15 H 3.858642 2.133971 3.097181 1.081074 0.000000 16 H 4.289117 2.127273 2.479210 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842690 2.3927267 1.7388334 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4670744622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000384 0.000000 -0.000044 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724856668492E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.60D-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 0.000851773 0.000040091 -0.000116332 2 1 0.000100785 -0.000024949 -0.000086882 3 1 0.000045193 -0.000025422 0.000067695 4 6 0.000851858 -0.000039021 -0.000116240 5 1 0.000045163 0.000025506 0.000067696 6 1 0.000100752 0.000025051 -0.000086882 7 6 -0.000391946 0.000004446 0.000029981 8 1 -0.000025339 -0.000000015 -0.000004843 9 1 -0.000035466 0.000000578 0.000004808 10 6 -0.000495032 0.000000105 0.000090162 11 1 -0.000049992 0.000000270 0.000015323 12 6 -0.000495128 -0.000000703 0.000090260 13 1 -0.000050021 -0.000000334 0.000015360 14 6 -0.000391826 -0.000004961 0.000029955 15 1 -0.000025308 -0.000000016 -0.000004878 16 1 -0.000035466 -0.000000627 0.000004818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851858 RMS 0.000221613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036708546 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57704 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052467 0.665037 -0.427599 2 1 0 2.496945 1.263648 0.355297 3 1 0 1.599150 1.259383 -1.209894 4 6 0 2.053424 -0.662530 -0.427266 5 1 0 1.600966 -1.257923 -1.209262 6 1 0 2.498766 -1.260105 0.355930 7 6 0 -0.775623 -1.506060 0.661656 8 1 0 -0.220248 -1.117655 1.503943 9 1 0 -0.797564 -2.585252 0.627090 10 6 0 -1.373224 -0.734921 -0.250486 11 1 0 -1.919019 -1.185934 -1.084934 12 6 0 -1.374149 0.733290 -0.250395 13 1 0 -1.920598 1.183718 -1.084731 14 6 0 -0.777423 1.505068 0.661778 15 1 0 -0.221468 1.117260 1.503958 16 1 0 -0.800724 2.584236 0.627346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081121 0.000000 3 H 1.082002 1.804405 0.000000 4 C 1.327567 2.125859 2.124294 0.000000 5 H 2.124293 3.099829 2.517307 1.082002 0.000000 6 H 2.125858 2.523754 3.099829 1.081120 1.804405 7 C 3.728033 4.298237 4.097551 3.146554 3.034811 8 H 3.474778 3.791191 4.040475 3.017663 3.270776 9 H 4.449654 5.073627 4.888760 3.596757 3.299536 10 C 3.704944 4.397665 3.705768 3.431968 3.168373 11 H 4.430675 5.251234 4.286340 4.060392 3.522916 12 C 3.431874 3.953923 3.168267 3.705112 3.706165 13 H 4.060307 4.647015 3.522785 4.430998 4.287018 14 C 3.146534 3.297529 3.035065 3.728028 4.097761 15 H 3.017649 2.954763 3.271062 3.474538 4.040337 16 H 3.596796 3.562666 3.300013 4.449703 4.889113 6 7 8 9 10 6 H 0.000000 7 C 3.297815 0.000000 8 H 2.954871 1.081087 0.000000 9 H 3.563051 1.079969 1.804440 0.000000 10 C 3.954221 1.335584 2.133978 2.127263 0.000000 11 H 4.647410 2.111968 3.097220 2.479270 1.094353 12 C 4.397809 2.490935 2.799141 3.480682 1.468211 13 H 5.251528 3.405251 3.858593 4.289134 2.162581 14 C 4.298039 3.011128 2.810403 4.090517 2.490935 15 H 3.790713 2.810403 2.234915 3.848295 2.799141 16 H 5.073388 4.090517 3.848295 5.169489 3.480682 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 H 2.369652 1.094353 0.000000 14 C 3.405251 1.335584 2.111968 0.000000 15 H 3.858593 2.133978 3.097220 1.081087 0.000000 16 H 4.289134 2.127263 2.479270 1.079969 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881189 2.3529144 1.7171161 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2212876595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723670372883E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-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 0.000727024 0.000059800 -0.000077433 2 1 0.000077851 -0.000038645 -0.000112461 3 1 0.000046597 -0.000038799 0.000099571 4 6 0.000727134 -0.000058888 -0.000077342 5 1 0.000046545 0.000038903 0.000099563 6 1 0.000077799 0.000038699 -0.000112469 7 6 -0.000312278 0.000005589 -0.000003112 8 1 -0.000017803 -0.000000678 -0.000010865 9 1 -0.000028138 0.000000592 0.000001742 10 6 -0.000446292 -0.000002319 0.000084642 11 1 -0.000046962 0.000000785 0.000017832 12 6 -0.000446414 0.000001789 0.000084762 13 1 -0.000046993 -0.000000849 0.000017884 14 6 -0.000312156 -0.000006007 -0.000003155 15 1 -0.000017773 0.000000660 -0.000010915 16 1 -0.000028141 -0.000000632 0.000001755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727134 RMS 0.000191446 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064479818 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83822 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071955 0.665037 -0.429358 2 1 0 2.536846 1.263659 0.341717 3 1 0 1.598306 1.259331 -1.199732 4 6 0 2.072913 -0.662506 -0.429023 5 1 0 1.600122 -1.257871 -1.199096 6 1 0 2.538668 -1.260066 0.342354 7 6 0 -0.783691 -1.505979 0.661234 8 1 0 -0.223777 -1.117545 1.500524 9 1 0 -0.806277 -2.585185 0.627209 10 6 0 -1.385505 -0.734932 -0.248174 11 1 0 -1.935588 -1.185963 -1.079807 12 6 0 -1.386434 0.733286 -0.248080 13 1 0 -1.937184 1.183727 -1.079591 14 6 0 -0.785487 1.504977 0.661355 15 1 0 -0.224980 1.117144 1.500527 16 1 0 -0.809439 2.584158 0.627469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804700 0.000000 4 C 1.327543 2.125884 2.124312 0.000000 5 H 2.124311 3.099947 2.517203 1.082130 0.000000 6 H 2.125884 2.523725 3.099947 1.081216 1.804700 7 C 3.749322 4.335775 4.096833 3.171796 3.033966 8 H 3.488901 3.825441 4.032481 3.033973 3.261019 9 H 4.468164 5.106032 4.888765 3.619676 3.299683 10 C 3.734537 4.441528 3.712906 3.463900 3.176742 11 H 4.462027 5.293774 4.299098 4.094583 3.538453 12 C 3.463809 4.002659 3.176639 3.734709 3.713308 13 H 4.094513 4.695045 3.538338 4.462363 4.299792 14 C 3.171771 3.346386 3.034214 3.749314 4.097041 15 H 3.033937 2.998665 3.261286 3.488643 4.032328 16 H 3.619716 3.608739 3.300162 4.468216 4.889122 6 7 8 9 10 6 H 0.000000 7 C 3.346674 0.000000 8 H 2.998795 1.081107 0.000000 9 H 3.609119 1.079978 1.804425 0.000000 10 C 4.002951 1.335559 2.133998 2.127260 0.000000 11 H 4.695423 2.111989 3.097270 2.479328 1.094364 12 C 4.441676 2.490875 2.799100 3.480655 1.468218 13 H 5.294081 3.405222 3.858576 4.289150 2.162604 14 C 4.335577 3.010957 2.810222 4.090357 2.490875 15 H 3.824950 2.810222 2.234690 3.848094 2.799100 16 H 5.105797 4.090357 3.848094 5.169343 3.480655 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 H 2.369690 1.094364 0.000000 14 C 3.405222 1.335559 2.111990 0.000000 15 H 3.858575 2.133998 3.097270 1.081107 0.000000 16 H 4.289150 2.127260 2.479328 1.079978 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933388 2.3153067 1.6961473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9902745295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722627515103E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-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 0.000624123 0.000088470 -0.000045069 2 1 0.000048656 -0.000058462 -0.000149882 3 1 0.000057972 -0.000058170 0.000142117 4 6 0.000624270 -0.000087689 -0.000044975 5 1 0.000057893 0.000058314 0.000142099 6 1 0.000048575 0.000058453 -0.000149902 7 6 -0.000248498 0.000008691 -0.000031646 8 1 -0.000012469 -0.000001389 -0.000017005 9 1 -0.000022261 0.000000757 -0.000000667 10 6 -0.000403995 -0.000005907 0.000081058 11 1 -0.000043506 0.000001481 0.000021015 12 6 -0.000404152 0.000005445 0.000081212 13 1 -0.000043536 -0.000001548 0.000021090 14 6 -0.000248365 -0.000009040 -0.000031714 15 1 -0.000012442 0.000001384 -0.000017080 16 1 -0.000022266 -0.000000791 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624270 RMS 0.000169629 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106189645 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09935 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090664 0.665038 -0.430389 2 1 0 2.579710 1.263681 0.325757 3 1 0 1.592964 1.259251 -1.185751 4 6 0 2.091623 -0.662484 -0.430052 5 1 0 1.594782 -1.257797 -1.185112 6 1 0 2.581533 -1.260035 0.326397 7 6 0 -0.790771 -1.505917 0.660027 8 1 0 -0.225317 -1.117466 1.495623 9 1 0 -0.813976 -2.585136 0.626518 10 6 0 -1.398010 -0.734943 -0.245801 11 1 0 -1.953435 -1.185985 -1.073887 12 6 0 -1.398945 0.733281 -0.245702 13 1 0 -1.955055 1.183727 -1.073653 14 6 0 -0.792562 1.504907 0.660146 15 1 0 -0.226498 1.117062 1.495610 16 1 0 -0.817143 2.584099 0.626783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081340 0.000000 3 H 1.082297 1.805088 0.000000 4 C 1.327522 2.125932 2.124336 0.000000 5 H 2.124336 3.100107 2.517049 1.082297 0.000000 6 H 2.125932 2.523717 3.100107 1.081340 1.805089 7 C 3.768915 4.375221 4.090873 3.194972 3.026047 8 H 3.500088 3.860910 4.018046 3.046874 3.243269 9 H 4.485267 5.140132 4.884361 3.640801 3.293318 10 C 3.763624 4.488144 3.715674 3.495244 3.180013 11 H 4.493898 5.339408 4.309134 4.129294 3.550686 12 C 3.495159 4.054329 3.179914 3.763802 3.716084 13 H 4.129246 4.746455 3.550592 4.494253 4.309849 14 C 3.194940 3.397386 3.026287 3.768904 4.091078 15 H 3.046808 3.043823 3.243510 3.499806 4.017872 16 H 3.640845 3.656875 3.293800 4.485322 4.884723 6 7 8 9 10 6 H 0.000000 7 C 3.397676 0.000000 8 H 3.043982 1.081135 0.000000 9 H 3.657246 1.079988 1.804416 0.000000 10 C 4.054614 1.335539 2.134031 2.127264 0.000000 11 H 4.746812 2.112013 3.097332 2.479389 1.094378 12 C 4.488298 2.490829 2.799085 3.480639 1.468224 13 H 5.339733 3.405201 3.858583 4.289169 2.162622 14 C 4.375022 3.010825 2.810094 4.090237 2.490829 15 H 3.860401 2.810094 2.234529 3.847951 2.799085 16 H 5.139903 4.090237 3.847951 5.169236 3.480639 11 12 13 14 15 11 H 0.000000 12 C 2.162621 0.000000 13 H 2.369713 1.094378 0.000000 14 C 3.405201 1.335539 2.112014 0.000000 15 H 3.858582 2.134031 3.097332 1.081135 0.000000 16 H 4.289169 2.127264 2.479389 1.079988 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000471 2.2802418 1.6761417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7773301214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721691032641E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-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 0.000540777 0.000126775 -0.000018395 2 1 0.000010752 -0.000084849 -0.000198943 3 1 0.000081460 -0.000083982 0.000195232 4 6 0.000540977 -0.000126098 -0.000018293 5 1 0.000081342 0.000084189 0.000195198 6 1 0.000010634 0.000084757 -0.000198976 7 6 -0.000198667 0.000013265 -0.000056365 8 1 -0.000009074 -0.000002158 -0.000023164 9 1 -0.000017622 0.000001031 -0.000002568 10 6 -0.000367838 -0.000010437 0.000079373 11 1 -0.000039740 0.000002327 0.000024754 12 6 -0.000368032 0.000010043 0.000079569 13 1 -0.000039764 -0.000002401 0.000024864 14 6 -0.000198519 -0.000013568 -0.000056465 15 1 -0.000009056 0.000002165 -0.000023273 16 1 -0.000017630 -0.000001060 -0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540977 RMS 0.000157495 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169716037 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36046 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108391 0.665040 -0.430694 2 1 0 2.625080 1.263715 0.307024 3 1 0 1.583162 1.259143 -1.167566 4 6 0 2.109350 -0.662463 -0.430356 5 1 0 1.584981 -1.257699 -1.166926 6 1 0 2.626904 -1.260014 0.307666 7 6 0 -0.796831 -1.505871 0.658072 8 1 0 -0.224966 -1.117411 1.489335 9 1 0 -0.820637 -2.585102 0.625066 10 6 0 -1.410553 -0.734953 -0.243403 11 1 0 -1.972240 -1.186002 -1.067270 12 6 0 -1.411496 0.733276 -0.243297 13 1 0 -1.973891 1.183721 -1.067012 14 6 0 -0.798617 1.504852 0.658188 15 1 0 -0.226116 1.117007 1.489301 16 1 0 -0.823810 2.584057 0.625338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081484 0.000000 3 H 1.082499 1.805556 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100300 2.516842 1.082499 0.000000 6 H 2.125998 2.523730 3.100300 1.081484 1.805556 7 C 3.786632 4.416255 4.079537 3.215882 3.010852 8 H 3.508304 3.897484 3.997056 3.056341 3.217345 9 H 4.500807 5.175665 4.875449 3.659956 3.280279 10 C 3.791837 4.536957 3.713869 3.525610 3.177952 11 H 4.525830 5.387500 4.316211 4.164028 3.559339 12 C 3.525532 4.108305 3.177859 3.792023 3.714289 13 H 4.164008 4.800512 3.559273 4.526211 4.316953 14 C 3.215842 3.450096 3.011083 3.786615 4.079738 15 H 3.056236 3.090084 3.217550 3.507991 3.996854 16 H 3.660004 3.706679 3.280765 4.500868 4.875815 6 7 8 9 10 6 H 0.000000 7 C 3.450390 0.000000 8 H 3.090281 1.081170 0.000000 9 H 3.707039 1.079999 1.804412 0.000000 10 C 4.108580 1.335525 2.134074 2.127274 0.000000 11 H 4.800839 2.112039 3.097403 2.479451 1.094393 12 C 4.537118 2.490795 2.799091 3.480633 1.468229 13 H 5.387848 3.405186 3.858609 4.289191 2.162636 14 C 4.416055 3.010724 2.810008 4.090148 2.490795 15 H 3.896949 2.810008 2.234419 3.847853 2.799091 16 H 5.175445 4.090148 3.847853 5.169161 3.480633 11 12 13 14 15 11 H 0.000000 12 C 2.162636 0.000000 13 H 2.369724 1.094393 0.000000 14 C 3.405186 1.335525 2.112040 0.000000 15 H 3.858608 2.134074 3.097403 1.081170 0.000000 16 H 4.289191 2.127274 2.479451 1.079999 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082663 2.2479487 1.6572718 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5849344228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720828451943E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-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 0.000474756 0.000172385 0.000003137 2 1 -0.000036309 -0.000116220 -0.000255242 3 1 0.000117179 -0.000114668 0.000254557 4 6 0.000475016 -0.000171790 0.000003254 5 1 0.000117016 0.000114958 0.000254506 6 1 -0.000036473 0.000116029 -0.000255293 7 6 -0.000160925 0.000018467 -0.000077257 8 1 -0.000007216 -0.000002913 -0.000028890 9 1 -0.000014043 0.000001342 -0.000004059 10 6 -0.000337460 -0.000015313 0.000079064 11 1 -0.000035902 0.000003219 0.000028612 12 6 -0.000337707 0.000014989 0.000079327 13 1 -0.000035926 -0.000003303 0.000028773 14 6 -0.000160748 -0.000018751 -0.000077404 15 1 -0.000007202 0.000002937 -0.000029054 16 1 -0.000014057 -0.000001371 -0.000004031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475016 RMS 0.000155816 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248456960 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62158 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125044 0.665043 -0.430348 2 1 0 2.672146 1.263758 0.285297 3 1 0 1.569520 1.259007 -1.145106 4 6 0 2.126004 -0.662445 -0.430009 5 1 0 1.571340 -1.257576 -1.144464 6 1 0 2.673970 -1.260002 0.285942 7 6 0 -0.801940 -1.505837 0.655471 8 1 0 -0.223010 -1.117377 1.481882 9 1 0 -0.826328 -2.585082 0.622956 10 6 0 -1.422962 -0.734963 -0.241012 11 1 0 -1.991608 -1.186015 -1.060110 12 6 0 -1.423917 0.733271 -0.240897 13 1 0 -1.993308 1.183711 -1.059816 14 6 0 -0.803718 1.504812 0.655582 15 1 0 -0.224115 1.116976 1.481814 16 1 0 -0.829512 2.584029 0.623236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.082719 1.806062 0.000000 4 C 1.327488 2.126074 2.124386 0.000000 5 H 2.124386 3.100502 2.516584 1.082719 0.000000 6 H 2.126074 2.523761 3.100502 1.081632 1.806062 7 C 3.802494 4.458358 4.063282 3.234568 2.988956 8 H 3.513830 3.934914 3.970067 3.062703 3.183871 9 H 4.514793 5.212188 4.862422 3.677163 3.261113 10 C 3.818928 4.587133 3.707863 3.554734 3.170992 11 H 4.557395 5.437105 4.320532 4.198319 3.564665 12 C 3.554669 4.163655 3.170908 3.819125 3.708297 13 H 4.198341 4.856150 3.564644 4.557814 4.321314 14 C 3.234518 3.503833 2.989174 3.802470 4.063478 15 H 3.062541 3.137121 3.184025 3.513469 3.969823 16 H 3.677220 3.757516 3.261606 4.514863 4.862796 6 7 8 9 10 6 H 0.000000 7 C 3.504132 0.000000 8 H 3.137373 1.081210 0.000000 9 H 3.757859 1.080010 1.804412 0.000000 10 C 4.163916 1.335514 2.134124 2.127288 0.000000 11 H 4.856434 2.112065 3.097478 2.479511 1.094408 12 C 4.587306 2.490770 2.799114 3.480635 1.468234 13 H 5.437488 3.405177 3.858650 4.289214 2.162647 14 C 4.458155 3.010649 2.809958 4.090086 2.490770 15 H 3.934341 2.809959 2.234353 3.847795 2.799114 16 H 5.211980 4.090086 3.847795 5.169112 3.480635 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 H 2.369727 1.094409 0.000000 14 C 3.405177 1.335514 2.112065 0.000000 15 H 3.858650 2.134125 3.097479 1.081210 0.000000 16 H 4.289215 2.127288 2.479512 1.080010 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178950 2.2184182 1.6395978 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4136845358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720013723152E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-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 0.000423798 0.000219662 0.000019793 2 1 -0.000089787 -0.000148758 -0.000310253 3 1 0.000162002 -0.000146417 0.000311565 4 6 0.000424124 -0.000219128 0.000019922 5 1 0.000161792 0.000146802 0.000311496 6 1 -0.000089997 0.000148459 -0.000310320 7 6 -0.000133476 0.000023255 -0.000093704 8 1 -0.000006394 -0.000003543 -0.000033519 9 1 -0.000011377 0.000001618 -0.000005193 10 6 -0.000312343 -0.000019719 0.000079284 11 1 -0.000032309 0.000004003 0.000031939 12 6 -0.000312659 0.000019489 0.000079650 13 1 -0.000032312 -0.000004108 0.000032181 14 6 -0.000133265 -0.000023556 -0.000093922 15 1 -0.000006406 0.000003590 -0.000033763 16 1 -0.000011390 -0.000001649 -0.000005156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424124 RMS 0.000162583 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333300912 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88275 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140700 0.665045 -0.429482 2 1 0 2.719927 1.263808 0.260585 3 1 0 1.553172 1.258847 -1.118654 4 6 0 2.141660 -0.662428 -0.429142 5 1 0 1.554992 -1.257431 -1.118011 6 1 0 2.721752 -1.259999 0.261230 7 6 0 -0.806275 -1.505814 0.652376 8 1 0 -0.219888 -1.117364 1.473571 9 1 0 -0.831221 -2.585073 0.620333 10 6 0 -1.435127 -0.734973 -0.238646 11 1 0 -2.011172 -1.186026 -1.052579 12 6 0 -1.436098 0.733266 -0.238519 13 1 0 -2.012933 1.183697 -1.052237 14 6 0 -0.808044 1.504784 0.652480 15 1 0 -0.220936 1.116967 1.473461 16 1 0 -0.834418 2.584015 0.620624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806555 0.000000 4 C 1.327473 2.126147 2.124392 0.000000 5 H 2.124392 3.100685 2.516279 1.082935 0.000000 6 H 2.126146 2.523807 3.100685 1.081763 1.806555 7 C 3.816767 4.500934 4.043129 3.251354 2.961680 8 H 3.517239 3.972887 3.938243 3.066626 3.144220 9 H 4.527438 5.249187 4.846146 3.692694 3.237049 10 C 3.844868 4.637761 3.698603 3.582591 3.160231 11 H 4.588328 5.487201 4.322768 4.231884 3.567479 12 C 3.582542 4.219374 3.160160 3.845081 3.699054 13 H 4.231961 4.912217 3.567515 4.588798 4.323601 14 C 3.251291 3.557840 2.961882 3.816735 4.043317 15 H 3.066390 3.184541 3.144305 3.516817 3.937945 16 H 3.692763 3.808667 3.237553 4.527520 4.846529 6 7 8 9 10 6 H 0.000000 7 C 3.558145 0.000000 8 H 3.184864 1.081252 0.000000 9 H 3.808989 1.080023 1.804415 0.000000 10 C 4.219617 1.335504 2.134178 2.127303 0.000000 11 H 4.912447 2.112087 3.097555 2.479567 1.094423 12 C 4.637949 2.490753 2.799152 3.480643 1.468240 13 H 5.487630 3.405172 3.858704 4.289238 2.162657 14 C 4.500728 3.010598 2.809943 4.090049 2.490753 15 H 3.972264 2.809943 2.234331 3.847775 2.799152 16 H 5.248995 4.090049 3.847775 5.169089 3.480643 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369723 1.094424 0.000000 14 C 3.405172 1.335504 2.112088 0.000000 15 H 3.858704 2.134179 3.097556 1.081253 0.000000 16 H 4.289238 2.127303 2.479567 1.080023 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287141 2.1913365 1.6230241 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2616575183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719229199432E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-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 0.000385672 0.000261582 0.000031614 2 1 -0.000144323 -0.000177708 -0.000354387 3 1 0.000210105 -0.000174473 0.000356626 4 6 0.000386056 -0.000261095 0.000031759 5 1 0.000209852 0.000174951 0.000356541 6 1 -0.000144574 0.000177308 -0.000354472 7 6 -0.000114762 0.000026777 -0.000104890 8 1 -0.000006197 -0.000003956 -0.000036481 9 1 -0.000009512 0.000001799 -0.000005979 10 6 -0.000291661 -0.000022981 0.000079215 11 1 -0.000029175 0.000004555 0.000034181 12 6 -0.000292048 0.000022839 0.000079692 13 1 -0.000029166 -0.000004682 0.000034506 14 6 -0.000114510 -0.000027107 -0.000105186 15 1 -0.000006228 0.000004021 -0.000036809 16 1 -0.000009528 -0.000001833 -0.000005931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386056 RMS 0.000173019 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420308073 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140310 0.665046 -0.429418 2 1 0 2.720499 1.263799 0.258636 3 1 0 1.551821 1.258826 -1.116591 4 6 0 2.141270 -0.662429 -0.429078 5 1 0 1.553641 -1.257411 -1.115948 6 1 0 2.722325 -1.259990 0.259281 7 6 0 -0.806225 -1.505812 0.652428 8 1 0 -0.220170 -1.117362 1.473812 9 1 0 -0.831143 -2.585072 0.620374 10 6 0 -1.434761 -0.734974 -0.238771 11 1 0 -2.010500 -1.186028 -1.052870 12 6 0 -1.435731 0.733267 -0.238644 13 1 0 -2.012259 1.183700 -1.052530 14 6 0 -0.807994 1.504781 0.652532 15 1 0 -0.221220 1.116964 1.473702 16 1 0 -0.834340 2.584013 0.620665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804739 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516237 1.082174 0.000000 6 H 2.125749 2.523789 3.099602 1.080992 1.804739 7 C 3.816423 4.501511 4.041415 3.250950 2.959363 8 H 3.517261 3.974182 3.936548 3.066652 3.142114 9 H 4.527125 5.249650 4.844700 3.692309 3.234918 10 C 3.844155 4.637747 3.696685 3.581825 3.157994 11 H 4.587416 5.486716 4.321053 4.230894 3.565414 12 C 3.581776 4.219361 3.157922 3.844368 3.697135 13 H 4.230968 4.911677 3.565447 4.587884 4.321884 14 C 3.250887 3.558580 2.959564 3.816390 4.041602 15 H 3.066418 3.186167 3.142200 3.516841 3.936252 16 H 3.692378 3.809319 3.235421 4.527207 4.845082 6 7 8 9 10 6 H 0.000000 7 C 3.558884 0.000000 8 H 3.186487 1.081215 0.000000 9 H 3.809641 1.080024 1.804389 0.000000 10 C 4.219604 1.335472 2.134102 2.127286 0.000000 11 H 4.911908 2.112009 3.097438 2.479506 1.094387 12 C 4.637934 2.490735 2.799093 3.480634 1.468241 13 H 5.487143 3.405124 3.858610 4.289205 2.162641 14 C 4.501306 3.010594 2.809924 4.090045 2.490735 15 H 3.973560 2.809925 2.234326 3.847759 2.799093 16 H 5.249459 4.090045 3.847758 5.169086 3.480634 11 12 13 14 15 11 H 0.000000 12 C 2.162641 0.000000 13 H 2.369728 1.094387 0.000000 14 C 3.405125 1.335472 2.112009 0.000000 15 H 3.858609 2.134102 3.097438 1.081215 0.000000 16 H 4.289206 2.127286 2.479506 1.080024 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289201 2.1921135 1.6234197 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2729682082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719214344247E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389046 0.000000564 0.000027694 2 1 0.000103236 -0.000000303 -0.000059066 3 1 -0.000037598 -0.000000786 0.000063647 4 6 0.000389056 -0.000000077 0.000027709 5 1 -0.000037597 0.000000755 0.000063648 6 1 0.000103236 0.000000416 -0.000059063 7 6 -0.000104054 0.000000468 -0.000083619 8 1 0.000007257 -0.000000016 -0.000018407 9 1 -0.000009882 0.000000006 -0.000006048 10 6 -0.000306242 -0.000000318 0.000059377 11 1 -0.000041664 -0.000000006 0.000016319 12 6 -0.000306693 -0.000000064 0.000059733 13 1 -0.000041813 -0.000000046 0.000016436 14 6 -0.000103769 -0.000000599 -0.000083825 15 1 0.000007396 0.000000025 -0.000018515 16 1 -0.000009915 -0.000000019 -0.000006020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389056 RMS 0.000109840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007624928 Magnitude of analytic gradient = 0.0007609936 Magnitude of difference = 0.0000048513 Angle between gradients (degrees)= 0.3470 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693158316 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14396 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155616 0.665047 -0.428256 2 1 0 2.767440 1.263864 0.233157 3 1 0 1.535623 1.258672 -1.088816 4 6 0 2.156576 -0.662411 -0.427915 5 1 0 1.537443 -1.257271 -1.088171 6 1 0 2.769266 -1.260003 0.233805 7 6 0 -0.810112 -1.505802 0.648959 8 1 0 -0.216147 -1.117374 1.464756 9 1 0 -0.835581 -2.585076 0.617358 10 6 0 -1.447033 -0.734984 -0.236320 11 1 0 -2.030645 -1.186035 -1.044865 12 6 0 -1.448024 0.733262 -0.236177 13 1 0 -2.032487 1.183681 -1.044460 14 6 0 -0.811868 1.504766 0.649053 15 1 0 -0.217120 1.116981 1.464587 16 1 0 -0.838796 2.584012 0.617665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806935 0.000000 4 C 1.327459 2.126196 2.124367 0.000000 5 H 2.124366 3.100794 2.515944 1.083107 0.000000 6 H 2.126195 2.523867 3.100794 1.081840 1.806935 7 C 3.829950 4.543437 4.020529 3.266834 2.930939 8 H 3.519343 4.011099 3.903206 3.069040 3.100336 9 H 4.539148 5.286181 4.827840 3.707053 3.209851 10 C 3.869884 4.688026 3.687499 3.609428 3.147305 11 H 4.618603 5.536874 4.323979 4.264696 3.569062 12 C 3.609400 4.274571 3.147253 3.870117 3.687971 13 H 4.264844 4.967700 3.569174 4.619138 4.324877 14 C 3.266754 3.611433 2.931119 3.829905 4.020704 15 H 3.068708 3.231964 3.100331 3.518839 3.902837 16 H 3.707138 3.859479 3.210368 4.539245 4.828233 6 7 8 9 10 6 H 0.000000 7 C 3.611747 0.000000 8 H 3.232379 1.081294 0.000000 9 H 3.859774 1.080037 1.804420 0.000000 10 C 4.274791 1.335495 2.134235 2.127318 0.000000 11 H 4.967858 2.112106 3.097631 2.479613 1.094438 12 C 4.688232 2.490743 2.799204 3.480657 1.468246 13 H 5.537363 3.405171 3.858771 4.289261 2.162666 14 C 4.543225 3.010569 2.809960 4.090034 2.490743 15 H 4.010408 2.809961 2.234355 3.847794 2.799204 16 H 5.286010 4.090034 3.847793 5.169089 3.480657 11 12 13 14 15 11 H 0.000000 12 C 2.162665 0.000000 13 H 2.369716 1.094439 0.000000 14 C 3.405171 1.335495 2.112107 0.000000 15 H 3.858770 2.134236 3.097633 1.081295 0.000000 16 H 4.289261 2.127318 2.479614 1.080037 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404141 2.1660986 1.6072976 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1244742082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718466029316E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-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 0.000358152 0.000285632 0.000038435 2 1 -0.000186452 -0.000194438 -0.000372674 3 1 0.000247425 -0.000190273 0.000374858 4 6 0.000358562 -0.000285178 0.000038588 5 1 0.000247150 0.000190819 0.000374770 6 1 -0.000186726 0.000193964 -0.000372765 7 6 -0.000103686 0.000028980 -0.000110421 8 1 -0.000006539 -0.000004152 -0.000037709 9 1 -0.000008345 0.000001897 -0.000006407 10 6 -0.000273998 -0.000025085 0.000078554 11 1 -0.000026377 0.000004871 0.000035232 12 6 -0.000274473 0.000025049 0.000079183 13 1 -0.000026345 -0.000005028 0.000035668 14 6 -0.000103386 -0.000029366 -0.000110818 15 1 -0.000006599 0.000004244 -0.000038148 16 1 -0.000008363 -0.000001937 -0.000006345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374858 RMS 0.000179142 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462314783 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155161 0.665048 -0.428183 2 1 0 2.767933 1.263852 0.230982 3 1 0 1.534230 1.258649 -1.086519 4 6 0 2.156121 -0.662412 -0.427843 5 1 0 1.536050 -1.257248 -1.085874 6 1 0 2.769758 -1.259991 0.231629 7 6 0 -0.810068 -1.505799 0.649035 8 1 0 -0.216510 -1.117372 1.465076 9 1 0 -0.835507 -2.585075 0.617420 10 6 0 -1.446593 -0.734985 -0.236478 11 1 0 -2.029826 -1.186037 -1.045243 12 6 0 -1.447583 0.733263 -0.236336 13 1 0 -2.031665 1.183684 -1.044840 14 6 0 -0.811824 1.504764 0.649129 15 1 0 -0.217486 1.116978 1.464909 16 1 0 -0.838721 2.584010 0.617726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804954 0.000000 4 C 1.327460 2.125761 2.123930 0.000000 5 H 2.123930 3.099612 2.515898 1.082277 0.000000 6 H 2.125760 2.523844 3.099612 1.080997 1.804954 7 C 3.829564 4.543988 4.018713 3.266381 2.928473 8 H 3.519414 4.012495 3.901436 3.069122 3.098125 9 H 4.538797 5.286620 4.826310 3.706622 3.207587 10 C 3.869040 4.687866 3.685437 3.608522 3.144899 11 H 4.617510 5.536172 4.322116 4.263510 3.566818 12 C 3.608494 4.274399 3.144845 3.869272 3.685908 13 H 4.263656 4.966919 3.566926 4.618042 4.323011 14 C 3.266302 3.612138 2.928654 3.829520 4.018888 15 H 3.068794 3.233709 3.098122 3.518913 3.901068 16 H 3.706707 3.860096 3.208103 4.538893 4.826702 6 7 8 9 10 6 H 0.000000 7 C 3.612451 0.000000 8 H 3.234120 1.081255 0.000000 9 H 3.860391 1.080038 1.804393 0.000000 10 C 4.274619 1.335460 2.134154 2.127299 0.000000 11 H 4.967080 2.112021 3.097505 2.479547 1.094399 12 C 4.688072 2.490724 2.799141 3.480647 1.468248 13 H 5.536658 3.405118 3.858669 4.289224 2.162648 14 C 4.543777 3.010564 2.809940 4.090031 2.490724 15 H 4.011806 2.809941 2.234350 3.847777 2.799141 16 H 5.286449 4.090030 3.847776 5.169086 3.480647 11 12 13 14 15 11 H 0.000000 12 C 2.162648 0.000000 13 H 2.369722 1.094399 0.000000 14 C 3.405119 1.335460 2.112022 0.000000 15 H 3.858668 2.134154 3.097505 1.081255 0.000000 16 H 4.289225 2.127299 2.479547 1.080038 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405960 2.1669801 1.6077572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1370665037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718448529941E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361875 0.000000744 0.000033256 2 1 0.000098759 -0.000000449 -0.000063331 3 1 -0.000037648 -0.000000940 0.000068706 4 6 0.000361878 -0.000000290 0.000033272 5 1 -0.000037649 0.000000913 0.000068708 6 1 0.000098758 0.000000554 -0.000063328 7 6 -0.000091579 0.000000237 -0.000086745 8 1 0.000007801 -0.000000069 -0.000018552 9 1 -0.000008711 -0.000000014 -0.000006415 10 6 -0.000290419 -0.000000352 0.000056873 11 1 -0.000039943 0.000000003 0.000016080 12 6 -0.000290990 -0.000000011 0.000057328 13 1 -0.000040132 -0.000000054 0.000016232 14 6 -0.000091222 -0.000000354 -0.000087015 15 1 0.000007976 0.000000079 -0.000018691 16 1 -0.000008754 0.000000003 -0.000006379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361878 RMS 0.000103688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007205798 Magnitude of analytic gradient = 0.0007183692 Magnitude of difference = 0.0000063917 Angle between gradients (degrees)= 0.4776 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.765940247 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40520 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170102 0.665049 -0.426856 2 1 0 2.814061 1.263920 0.203363 3 1 0 1.518131 1.258489 -1.056326 4 6 0 2.171062 -0.662395 -0.426515 5 1 0 1.519950 -1.257100 -1.055680 6 1 0 2.815886 -1.260009 0.204012 7 6 0 -0.813727 -1.505799 0.645396 8 1 0 -0.212286 -1.117405 1.455768 9 1 0 -0.839674 -2.585089 0.614197 10 6 0 -1.458716 -0.734996 -0.234019 11 1 0 -2.049843 -1.186042 -1.037107 12 6 0 -1.459734 0.733258 -0.233855 13 1 0 -2.051791 1.183664 -1.036619 14 6 0 -0.815466 1.504759 0.645478 15 1 0 -0.213162 1.117017 1.455523 16 1 0 -0.842912 2.584019 0.614524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807286 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.124330 3.100880 2.515590 1.083268 0.000000 6 H 2.126237 2.523929 3.100880 1.081899 1.807286 7 C 3.842596 4.585584 3.996837 3.281659 2.898544 8 H 3.520965 4.049445 3.866502 3.070891 3.054100 9 H 4.550379 5.322916 4.808637 3.720802 3.181174 10 C 3.894308 4.737467 3.675838 3.635603 3.133715 11 H 4.648321 5.585575 4.325106 4.296868 3.570549 12 C 3.635604 4.328751 3.133689 3.894566 3.676335 13 H 4.297110 5.022003 3.570760 4.648941 4.326087 14 C 3.281559 3.664278 2.898699 3.842534 3.996995 15 H 3.070435 3.279263 3.053976 3.520354 3.866038 16 H 3.720910 3.909625 3.181712 4.550495 4.809043 6 7 8 9 10 6 H 0.000000 7 C 3.664604 0.000000 8 H 3.279795 1.081334 0.000000 9 H 3.909886 1.080053 1.804426 0.000000 10 C 4.328941 1.335485 2.134293 2.127330 0.000000 11 H 5.022069 2.112119 3.097702 2.479647 1.094452 12 C 4.737697 2.490740 2.799269 3.480675 1.468254 13 H 5.586143 3.405171 3.858846 4.289281 2.162674 14 C 4.585363 3.010558 2.810007 4.090039 2.490740 15 H 4.048662 2.810009 2.234423 3.847849 2.799270 16 H 5.322770 4.090039 3.847847 5.169110 3.480675 11 12 13 14 15 11 H 0.000000 12 C 2.162674 0.000000 13 H 2.369708 1.094453 0.000000 14 C 3.405171 1.335485 2.112120 0.000000 15 H 3.858846 2.134294 3.097704 1.081336 0.000000 16 H 4.289281 2.127330 2.479648 1.080053 1.804428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526622 2.1420377 1.5921230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9966003796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717726423783E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-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 0.000339232 0.000303429 0.000040206 2 1 -0.000226654 -0.000207068 -0.000379705 3 1 0.000284077 -0.000201805 0.000380847 4 6 0.000339642 -0.000302998 0.000040376 5 1 0.000283789 0.000202420 0.000380768 6 1 -0.000226942 0.000206523 -0.000379795 7 6 -0.000098928 0.000029163 -0.000109454 8 1 -0.000007062 -0.000004056 -0.000036740 9 1 -0.000007787 0.000001856 -0.000006454 10 6 -0.000258548 -0.000025407 0.000076495 11 1 -0.000024103 0.000004846 0.000034615 12 6 -0.000259129 0.000025490 0.000077306 13 1 -0.000024049 -0.000005038 0.000035182 14 6 -0.000098574 -0.000029628 -0.000109968 15 1 -0.000007152 0.000004176 -0.000037305 16 1 -0.000007809 -0.000001903 -0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380847 RMS 0.000184080 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511888985 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169594 0.665050 -0.426780 2 1 0 2.814475 1.263907 0.200966 3 1 0 1.516717 1.258466 -1.053811 4 6 0 2.170554 -0.662396 -0.426439 5 1 0 1.518536 -1.257078 -1.053165 6 1 0 2.816300 -1.259997 0.201615 7 6 0 -0.813686 -1.505797 0.645495 8 1 0 -0.212713 -1.117404 1.456163 9 1 0 -0.839600 -2.585089 0.614277 10 6 0 -1.458215 -0.734996 -0.234205 11 1 0 -2.048907 -1.186044 -1.037560 12 6 0 -1.459232 0.733260 -0.234042 13 1 0 -2.050850 1.183668 -1.037074 14 6 0 -0.815425 1.504757 0.645577 15 1 0 -0.213593 1.117016 1.455920 16 1 0 -0.842837 2.584019 0.614603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805179 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123867 3.099623 2.515545 1.082386 0.000000 6 H 2.125773 2.523904 3.099624 1.081002 1.805179 7 C 3.842175 4.586111 3.994943 3.281166 2.895956 8 H 3.521080 4.050929 3.864668 3.071023 3.051795 9 H 4.549995 5.323331 4.807043 3.720331 3.178802 10 C 3.893356 4.737180 3.673672 3.634583 3.131184 11 H 4.647080 5.584683 4.323143 4.295524 3.568184 12 C 3.634582 4.328440 3.131156 3.893613 3.674168 13 H 4.295762 5.021012 3.568390 4.647696 4.324120 14 C 3.281067 3.664951 2.896112 3.842114 3.995101 15 H 3.070572 3.281110 3.051676 3.520474 3.864207 16 H 3.720439 3.910208 3.179338 4.550110 4.807448 6 7 8 9 10 6 H 0.000000 7 C 3.665275 0.000000 8 H 3.281637 1.081295 0.000000 9 H 3.910469 1.080054 1.804399 0.000000 10 C 4.328631 1.335449 2.134211 2.127311 0.000000 11 H 5.021082 2.112034 3.097576 2.479580 1.094413 12 C 4.737409 2.490720 2.799207 3.480664 1.468256 13 H 5.585248 3.405119 3.858745 4.289244 2.162657 14 C 4.585890 3.010554 2.809990 4.090037 2.490720 15 H 4.050150 2.809990 2.234420 3.847834 2.799207 16 H 5.323185 4.090036 3.847832 5.169108 3.480664 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369713 1.094413 0.000000 14 C 3.405119 1.335449 2.112034 0.000000 15 H 3.858744 2.134211 3.097576 1.081296 0.000000 16 H 4.289245 2.127311 2.479580 1.080054 1.804400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528161 2.1429987 1.5926329 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0101625456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717706859529E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343187 0.000000966 0.000033620 2 1 0.000092326 -0.000000631 -0.000065778 3 1 -0.000034306 -0.000001089 0.000071053 4 6 0.000343173 -0.000000533 0.000033656 5 1 -0.000034311 0.000001067 0.000071059 6 1 0.000092322 0.000000726 -0.000065772 7 6 -0.000086645 0.000000044 -0.000084835 8 1 0.000007218 -0.000000120 -0.000017897 9 1 -0.000008153 -0.000000032 -0.000006385 10 6 -0.000275632 -0.000000386 0.000054565 11 1 -0.000037810 0.000000011 0.000015482 12 6 -0.000276349 0.000000041 0.000055145 13 1 -0.000038047 -0.000000059 0.000015675 14 6 -0.000086202 -0.000000156 -0.000085175 15 1 0.000007436 0.000000129 -0.000018073 16 1 -0.000008207 0.000000021 -0.000006340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343187 RMS 0.000098747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870376 Magnitude of analytic gradient = 0.0006841388 Magnitude of difference = 0.0000079486 Angle between gradients (degrees)= 0.6185 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822191277 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66642 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184575 0.665051 -0.425482 2 1 0 2.859200 1.263972 0.171770 3 1 0 1.502125 1.258311 -1.022160 4 6 0 2.185534 -0.662379 -0.425138 5 1 0 1.503941 -1.256932 -1.021509 6 1 0 2.861022 -1.260015 0.172424 7 6 0 -0.817435 -1.505804 0.641864 8 1 0 -0.208814 -1.117459 1.446931 9 1 0 -0.843803 -2.585111 0.611013 10 6 0 -1.470285 -0.735008 -0.231722 11 1 0 -2.068683 -1.186050 -1.029427 12 6 0 -1.471338 0.733256 -0.231529 13 1 0 -2.070770 1.183648 -1.028828 14 6 0 -0.819152 1.504759 0.641929 15 1 0 -0.209563 1.117075 1.446585 16 1 0 -0.847072 2.584035 0.611366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083384 1.807527 0.000000 4 C 1.327431 2.126254 2.124272 0.000000 5 H 2.124272 3.100903 2.515243 1.083384 0.000000 6 H 2.126253 2.523988 3.100903 1.081912 1.807527 7 C 3.855373 4.627126 3.973621 3.296616 2.866624 8 H 3.523008 4.087782 3.829883 3.073214 3.007687 9 H 4.561683 5.359162 4.789836 3.734621 3.152950 10 C 3.918636 4.785725 3.665151 3.661652 3.121248 11 H 4.677770 5.632896 4.327311 4.328714 3.573336 12 C 3.661690 4.381538 3.121260 3.918928 3.665679 13 H 4.329080 5.074691 3.573681 4.678502 4.328399 14 C 3.296491 3.716087 2.866750 3.855289 3.973754 15 H 3.072597 3.326265 3.007411 3.522256 3.829293 16 H 3.734761 3.958821 3.153519 4.561825 4.790258 6 7 8 9 10 6 H 0.000000 7 C 3.716427 0.000000 8 H 3.326949 1.081371 0.000000 9 H 3.959037 1.080070 1.804431 0.000000 10 C 4.381688 1.335474 2.134350 2.127337 0.000000 11 H 5.074634 2.112127 3.097768 2.479667 1.094465 12 C 4.785986 2.490741 2.799346 3.480695 1.468264 13 H 5.633566 3.405174 3.858931 4.289297 2.162684 14 C 4.626888 3.010563 2.810083 4.090061 2.490741 15 H 4.086874 2.810085 2.234534 3.847937 2.799347 16 H 5.359045 4.090060 3.847935 5.169147 3.480695 11 12 13 14 15 11 H 0.000000 12 C 2.162683 0.000000 13 H 2.369699 1.094466 0.000000 14 C 3.405174 1.335475 2.112129 0.000000 15 H 3.858931 2.134352 3.097772 1.081373 0.000000 16 H 4.289298 2.127337 2.479668 1.080070 1.804434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650887 2.1183602 1.5771284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8714535130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717016580545E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-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 0.000326335 0.000305800 0.000037044 2 1 -0.000252799 -0.000209176 -0.000366314 3 1 0.000307373 -0.000202874 0.000365849 4 6 0.000326691 -0.000305387 0.000037236 5 1 0.000307102 0.000203548 0.000365803 6 1 -0.000253077 0.000208572 -0.000366382 7 6 -0.000099316 0.000027883 -0.000102455 8 1 -0.000007835 -0.000003746 -0.000034020 9 1 -0.000007713 0.000001737 -0.000006128 10 6 -0.000243726 -0.000024406 0.000073106 11 1 -0.000022038 0.000004568 0.000032629 12 6 -0.000244435 0.000024626 0.000074141 13 1 -0.000021960 -0.000004802 0.000033351 14 6 -0.000098902 -0.000028451 -0.000103102 15 1 -0.000007959 0.000003898 -0.000034732 16 1 -0.000007741 -0.000001793 -0.000006025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366382 RMS 0.000182853 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553100090 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184031 0.665052 -0.425397 2 1 0 2.859561 1.263958 0.169201 3 1 0 1.500697 1.258291 -1.019468 4 6 0 2.184989 -0.662380 -0.425053 5 1 0 1.502513 -1.256912 -1.018817 6 1 0 2.861383 -1.260002 0.169855 7 6 0 -0.817391 -1.505802 0.641975 8 1 0 -0.209273 -1.117459 1.447374 9 1 0 -0.843726 -2.585111 0.611101 10 6 0 -1.469747 -0.735008 -0.231929 11 1 0 -2.067678 -1.186052 -1.029934 12 6 0 -1.470799 0.733257 -0.231738 13 1 0 -2.069757 1.183651 -1.029338 14 6 0 -0.819109 1.504758 0.642040 15 1 0 -0.210028 1.117075 1.447031 16 1 0 -0.846993 2.584035 0.611452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123807 3.099637 2.515203 1.082496 0.000000 6 H 2.125785 2.523961 3.099638 1.081007 1.805402 7 C 3.854922 4.627641 3.971666 3.296088 2.863936 8 H 3.523140 4.089329 3.827988 3.073364 3.005287 9 H 4.561271 5.359565 4.788195 3.734116 3.150489 10 C 3.917613 4.785361 3.662922 3.660556 3.118638 11 H 4.676438 5.631887 4.325300 4.327273 3.570911 12 C 3.660592 4.381143 3.118648 3.917902 3.663448 13 H 4.327632 5.073571 3.571248 4.677163 4.326381 14 C 3.295964 3.716743 2.864063 3.854838 3.971800 15 H 3.072756 3.328183 3.005019 3.522395 3.827403 16 H 3.734255 3.959385 3.151055 4.561411 4.788615 6 7 8 9 10 6 H 0.000000 7 C 3.717081 0.000000 8 H 3.328859 1.081335 0.000000 9 H 3.959601 1.080071 1.804407 0.000000 10 C 4.381294 1.335440 2.134273 2.127319 0.000000 11 H 5.073520 2.112045 3.097648 2.479601 1.094428 12 C 4.785620 2.490723 2.799288 3.480685 1.468265 13 H 5.632553 3.405124 3.858836 4.289262 2.162667 14 C 4.627405 3.010560 2.810068 4.090060 2.490723 15 H 4.088427 2.810069 2.234534 3.847926 2.799288 16 H 5.359448 4.090059 3.847923 5.169148 3.480685 11 12 13 14 15 11 H 0.000000 12 C 2.162667 0.000000 13 H 2.369704 1.094428 0.000000 14 C 3.405125 1.335440 2.112045 0.000000 15 H 3.858835 2.134273 3.097649 1.081336 0.000000 16 H 4.289263 2.127319 2.479601 1.080071 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652192 2.1193688 1.5776697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8854851547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716996861194E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330289 0.000001211 0.000029258 2 1 0.000084063 -0.000000824 -0.000065661 3 1 -0.000028170 -0.000001206 0.000070053 4 6 0.000330239 -0.000000791 0.000029341 5 1 -0.000028181 0.000001194 0.000070067 6 1 0.000084054 0.000000907 -0.000065648 7 6 -0.000087768 -0.000000097 -0.000078017 8 1 0.000005661 -0.000000159 -0.000016439 9 1 -0.000008082 -0.000000044 -0.000005966 10 6 -0.000260562 -0.000000406 0.000052049 11 1 -0.000035175 0.000000014 0.000014467 12 6 -0.000261459 0.000000081 0.000052787 13 1 -0.000035469 -0.000000059 0.000014711 14 6 -0.000087225 -0.000000021 -0.000078435 15 1 0.000005932 0.000000166 -0.000016661 16 1 -0.000008149 0.000000033 -0.000005907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330289 RMS 0.000094325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568322 Magnitude of analytic gradient = 0.0006535032 Magnitude of difference = 0.0000090766 Angle between gradients (degrees)= 0.7385 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856109500 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92758 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199410 0.665054 -0.424308 2 1 0 2.902514 1.264018 0.139044 3 1 0 1.488695 1.258149 -0.987335 4 6 0 2.200364 -0.662362 -0.423958 5 1 0 1.490503 -1.256775 -0.986672 6 1 0 2.904330 -1.260017 0.139709 7 6 0 -0.821527 -1.505814 0.638532 8 1 0 -0.206210 -1.117530 1.438564 9 1 0 -0.848250 -2.585139 0.607964 10 6 0 -1.481828 -0.735020 -0.229421 11 1 0 -2.087064 -1.186059 -1.021970 12 6 0 -1.482928 0.733254 -0.229190 13 1 0 -2.089333 1.183634 -1.021221 14 6 0 -0.823216 1.504763 0.638576 15 1 0 -0.206791 1.117149 1.438084 16 1 0 -0.851560 2.584057 0.608352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083456 1.807664 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.124201 3.100872 2.514925 1.083456 0.000000 6 H 2.126247 2.524036 3.100872 1.081887 1.807664 7 C 3.868896 4.667970 3.952222 3.312420 2.837039 8 H 3.526316 4.126099 3.794936 3.076974 2.963105 9 H 4.573572 5.394824 4.772541 3.749130 3.126848 10 C 3.943310 4.832636 3.656660 3.688043 3.111335 11 H 4.707194 5.678620 4.331444 4.360495 3.578440 12 C 3.688134 4.432766 3.111405 3.943643 3.657224 13 H 4.361026 5.125546 3.578965 4.708071 4.332669 14 C 3.312265 3.766770 2.837136 3.868779 3.952319 15 H 3.076149 3.372959 2.962635 3.525374 3.794175 16 H 3.749316 4.006972 3.127466 4.573745 4.772981 6 7 8 9 10 6 H 0.000000 7 C 3.767127 0.000000 8 H 3.373838 1.081403 0.000000 9 H 4.007126 1.080088 1.804436 0.000000 10 C 4.432861 1.335463 2.134406 2.127339 0.000000 11 H 5.125327 2.112130 3.097828 2.479671 1.094477 12 C 4.832933 2.490746 2.799431 3.480715 1.468275 13 H 5.679424 3.405179 3.859023 4.289310 2.162694 14 C 4.667706 3.010578 2.810179 4.090093 2.490746 15 H 4.125017 2.810181 2.234679 3.848052 2.799432 16 H 5.394742 4.090092 3.848048 5.169197 3.480715 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 H 2.369694 1.094479 0.000000 14 C 3.405179 1.335463 2.112132 0.000000 15 H 3.859022 2.134409 3.097832 1.081406 0.000000 16 H 4.289311 2.127339 2.479672 1.080088 1.804439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773080 2.0943967 1.5620027 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7428594045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716346432009E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-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 0.000316445 0.000295049 0.000029767 2 1 -0.000264290 -0.000202218 -0.000337208 3 1 0.000316301 -0.000195148 0.000335059 4 6 0.000316679 -0.000294647 0.000029997 5 1 0.000316080 0.000195886 0.000335075 6 1 -0.000264524 0.000201557 -0.000337228 7 6 -0.000102830 0.000025197 -0.000090184 8 1 -0.000008589 -0.000003245 -0.000029793 9 1 -0.000007961 0.000001548 -0.000005475 10 6 -0.000228544 -0.000022103 0.000068057 11 1 -0.000020180 0.000004051 0.000029327 12 6 -0.000229417 0.000022480 0.000069370 13 1 -0.000020076 -0.000004336 0.000030236 14 6 -0.000102347 -0.000025891 -0.000090979 15 1 -0.000008749 0.000003433 -0.000030677 16 1 -0.000007997 -0.000001613 -0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337228 RMS 0.000175871 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580024680 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198854 0.665054 -0.424211 2 1 0 2.902834 1.264003 0.136379 3 1 0 1.487291 1.258133 -0.984531 4 6 0 2.199809 -0.662363 -0.423862 5 1 0 1.489099 -1.256760 -0.983868 6 1 0 2.904649 -1.260004 0.137043 7 6 0 -0.821476 -1.505814 0.638640 8 1 0 -0.206658 -1.117533 1.439015 9 1 0 -0.848164 -2.585140 0.608045 10 6 0 -1.481287 -0.735020 -0.229638 11 1 0 -2.086060 -1.186060 -1.022494 12 6 0 -1.482385 0.733255 -0.229408 13 1 0 -2.088319 1.183637 -1.021751 14 6 0 -0.823167 1.504763 0.638685 15 1 0 -0.207249 1.117151 1.438540 16 1 0 -0.851472 2.584058 0.608432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.123755 3.099653 2.514894 1.082600 0.000000 6 H 2.125794 2.524008 3.099653 1.081013 1.805612 7 C 3.868425 4.668473 3.950252 3.311870 2.834310 8 H 3.526431 4.127653 3.792997 3.077105 2.960631 9 H 4.573143 5.395216 4.770891 3.748605 3.124352 10 C 3.942272 4.832244 3.654447 3.686932 3.108740 11 H 4.705853 5.677575 4.329475 4.359047 3.576066 12 C 3.687020 4.432340 3.108807 3.942602 3.655008 13 H 4.359568 5.124386 3.576580 4.706722 4.330692 14 C 3.311717 3.767407 2.834408 3.868310 3.950349 15 H 3.076291 3.374879 2.960171 3.525498 3.792243 16 H 3.748789 4.007517 3.124967 4.573314 4.771328 6 7 8 9 10 6 H 0.000000 7 C 3.767762 0.000000 8 H 3.375746 1.081371 0.000000 9 H 4.007672 1.080090 1.804414 0.000000 10 C 4.432437 1.335432 2.134337 2.127322 0.000000 11 H 5.124175 2.112056 3.097721 2.479611 1.094444 12 C 4.832539 2.490730 2.799380 3.480705 1.468276 13 H 5.678373 3.405134 3.858938 4.289277 2.162678 14 C 4.668211 3.010577 2.810169 4.090094 2.490730 15 H 4.126581 2.810170 2.234684 3.848045 2.799380 16 H 5.395134 4.090093 3.848042 5.169199 3.480705 11 12 13 14 15 11 H 0.000000 12 C 2.162679 0.000000 13 H 2.369698 1.094444 0.000000 14 C 3.405135 1.335432 2.112056 0.000000 15 H 3.858938 2.134338 3.097721 1.081372 0.000000 16 H 4.289280 2.127322 2.479611 1.080090 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774282 2.0954054 1.5625469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7567817886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716328231480E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320145 0.000001385 0.000021307 2 1 0.000074622 -0.000000958 -0.000062788 3 1 -0.000020422 -0.000001239 0.000065749 4 6 0.000320034 -0.000000971 0.000021479 5 1 -0.000020444 0.000001238 0.000065779 6 1 0.000074602 0.000001029 -0.000062761 7 6 -0.000092839 -0.000000176 -0.000067126 8 1 0.000003417 -0.000000179 -0.000014301 9 1 -0.000008333 -0.000000049 -0.000005214 10 6 -0.000244182 -0.000000397 0.000048943 11 1 -0.000032045 0.000000012 0.000013043 12 6 -0.000245302 0.000000096 0.000049882 13 1 -0.000032411 -0.000000053 0.000013351 14 6 -0.000092176 0.000000042 -0.000067629 15 1 0.000003751 0.000000182 -0.000014577 16 1 -0.000008418 0.000000037 -0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320145 RMS 0.000089940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006263890 Magnitude of analytic gradient = 0.0006231193 Magnitude of difference = 0.0000093239 Angle between gradients (degrees)= 0.8008 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872935053 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18866 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214892 0.665057 -0.423482 2 1 0 2.943784 1.264053 0.105926 3 1 0 1.478624 1.258014 -0.952868 4 6 0 2.215839 -0.662346 -0.423121 5 1 0 1.480415 -1.256640 -0.952181 6 1 0 2.945584 -1.260012 0.106613 7 6 0 -0.826237 -1.505826 0.635548 8 1 0 -0.204860 -1.117614 1.430952 9 1 0 -0.853236 -2.585169 0.605190 10 6 0 -1.493400 -0.735033 -0.227122 11 1 0 -2.104879 -1.186069 -1.014882 12 6 0 -1.494564 0.733253 -0.226838 13 1 0 -2.107393 1.183624 -1.013930 14 6 0 -0.827890 1.504769 0.635564 15 1 0 -0.205218 1.117232 1.430291 16 1 0 -0.856603 2.584079 0.605629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807699 0.000000 4 C 1.327404 2.126220 2.124123 0.000000 5 H 2.124123 3.100796 2.514655 1.083484 0.000000 6 H 2.126219 2.524066 3.100795 1.081828 1.807700 7 C 3.883651 4.708056 3.933734 3.329634 2.811338 8 H 3.531578 4.164372 3.763020 3.082959 2.922123 9 H 4.586453 5.429838 4.757643 3.764823 3.104242 10 C 3.968658 4.878102 3.651284 3.715125 3.105054 11 H 4.736754 5.722614 4.338073 4.392387 3.586536 12 C 3.715290 4.482345 3.105211 3.969044 3.651889 13 H 4.393141 5.174451 3.587308 4.737826 4.339478 14 C 3.329446 3.816279 2.811407 3.883488 3.933775 15 H 3.081861 3.419315 2.921402 3.530375 3.762021 16 H 3.765076 4.054025 3.104939 4.586666 4.758104 6 7 8 9 10 6 H 0.000000 7 C 3.816652 0.000000 8 H 3.420446 1.081428 0.000000 9 H 4.054092 1.080107 1.804437 0.000000 10 C 4.482362 1.335450 2.134459 2.127335 0.000000 11 H 5.174011 2.112128 3.097880 2.479661 1.094488 12 C 4.878443 2.490752 2.799520 3.480732 1.468287 13 H 5.723597 3.405184 3.859116 4.289319 2.162706 14 C 4.707750 3.010595 2.810284 4.090129 2.490752 15 H 4.163048 2.810288 2.234846 3.848181 2.799521 16 H 5.429796 4.090128 3.848176 5.169249 3.480732 11 12 13 14 15 11 H 0.000000 12 C 2.162706 0.000000 13 H 2.369695 1.094490 0.000000 14 C 3.405185 1.335451 2.112131 0.000000 15 H 3.859116 2.134462 3.097885 1.081432 0.000000 16 H 4.289320 2.127335 2.479662 1.080107 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889567 2.0696725 1.5465298 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6058910631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715724447221E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 0.000306153 0.000273059 0.000020015 2 1 -0.000260429 -0.000187381 -0.000297082 3 1 0.000309816 -0.000180036 0.000293646 4 6 0.000306170 -0.000272663 0.000020312 5 1 0.000309693 0.000180858 0.000293758 6 1 -0.000260574 0.000186643 -0.000297019 7 6 -0.000107024 0.000021515 -0.000074487 8 1 -0.000009128 -0.000002632 -0.000024665 9 1 -0.000008316 0.000001320 -0.000004600 10 6 -0.000212183 -0.000018845 0.000061402 11 1 -0.000018449 0.000003373 0.000025083 12 6 -0.000213272 0.000019405 0.000063064 13 1 -0.000018321 -0.000003716 0.000026217 14 6 -0.000106449 -0.000022362 -0.000075455 15 1 -0.000009324 0.000002861 -0.000025757 16 1 -0.000008364 -0.000001397 -0.000004431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309816 RMS 0.000163714 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587907534 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214351 0.665058 -0.423373 2 1 0 2.944082 1.264039 0.103236 3 1 0 1.477273 1.258004 -0.950018 4 6 0 2.215298 -0.662346 -0.423012 5 1 0 1.479064 -1.256629 -0.949331 6 1 0 2.945882 -1.260000 0.103923 7 6 0 -0.826176 -1.505827 0.635642 8 1 0 -0.205264 -1.117618 1.431375 9 1 0 -0.853142 -2.585171 0.605255 10 6 0 -1.492887 -0.735033 -0.227336 11 1 0 -2.103937 -1.186070 -1.015389 12 6 0 -1.494047 0.733254 -0.227054 13 1 0 -2.106439 1.183626 -1.014445 14 6 0 -0.827830 1.504770 0.635659 15 1 0 -0.205634 1.117236 1.430721 16 1 0 -0.856506 2.584082 0.605693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.123713 3.099668 2.514633 1.082693 0.000000 6 H 2.125800 2.524040 3.099669 1.081019 1.805799 7 C 3.883177 4.708552 3.931788 3.329080 2.808624 8 H 3.531651 4.165888 3.761056 3.083042 2.919597 9 H 4.586020 5.430226 4.756017 3.764295 3.101765 10 C 3.967657 4.877731 3.649153 3.714056 3.102553 11 H 4.735480 5.721613 4.336224 4.391013 3.584304 12 C 3.714218 4.481943 3.102706 3.968040 3.649755 13 H 4.391755 5.173340 3.585063 4.736541 4.337616 14 C 3.328894 3.816903 2.808695 3.883016 3.931829 15 H 3.081957 3.421181 2.918889 3.530461 3.760065 16 H 3.764545 4.054559 3.102458 4.586231 4.756474 6 7 8 9 10 6 H 0.000000 7 C 3.817274 0.000000 8 H 3.422298 1.081402 0.000000 9 H 4.054627 1.080108 1.804421 0.000000 10 C 4.481963 1.335424 2.134401 2.127320 0.000000 11 H 5.172910 2.112065 3.097790 2.479608 1.094461 12 C 4.878071 2.490739 2.799478 3.480724 1.468288 13 H 5.722587 3.405146 3.859045 4.289290 2.162693 14 C 4.708248 3.010598 2.810280 4.090133 2.490739 15 H 4.164576 2.810282 2.234855 3.848179 2.799478 16 H 5.430183 4.090131 3.848175 5.169254 3.480724 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 H 2.369698 1.094461 0.000000 14 C 3.405148 1.335424 2.112065 0.000000 15 H 3.859045 2.134401 3.097791 1.081404 0.000000 16 H 4.289293 2.127320 2.479608 1.080108 1.804423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890795 2.0706362 1.5470500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6191714856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708949502E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309480 0.000001471 0.000011612 2 1 0.000064903 -0.000001015 -0.000057771 3 1 -0.000012523 -0.000001193 0.000059084 4 6 0.000309270 -0.000001057 0.000011929 5 1 -0.000012562 0.000001205 0.000059139 6 1 0.000064868 0.000001074 -0.000057721 7 6 -0.000099139 -0.000000182 -0.000053813 8 1 0.000000886 -0.000000178 -0.000011745 9 1 -0.000008691 -0.000000047 -0.000004252 10 6 -0.000225868 -0.000000363 0.000044997 11 1 -0.000028532 0.000000005 0.000011304 12 6 -0.000227276 0.000000088 0.000046197 13 1 -0.000028991 -0.000000040 0.000011695 14 6 -0.000098326 0.000000024 -0.000054414 15 1 0.000001301 0.000000175 -0.000012090 16 1 -0.000008799 0.000000033 -0.000004152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309480 RMS 0.000085230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005932785 Magnitude of analytic gradient = 0.0005904921 Magnitude of difference = 0.0000087754 Angle between gradients (degrees)= 0.8055 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868917563 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44967 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231141 0.665063 -0.423097 2 1 0 2.982982 1.264078 0.072999 3 1 0 1.472159 1.257911 -0.919498 4 6 0 2.232072 -0.662328 -0.422713 5 1 0 1.473919 -1.256529 -0.918765 6 1 0 2.984753 -1.260000 0.073729 7 6 0 -0.831696 -1.505837 0.633024 8 1 0 -0.205019 -1.117702 1.424323 9 1 0 -0.858889 -2.585198 0.602800 10 6 0 -1.504986 -0.735046 -0.224853 11 1 0 -2.121975 -1.186083 -1.008318 12 6 0 -1.506237 0.733252 -0.224495 13 1 0 -2.124828 1.183618 -1.007084 14 6 0 -0.833298 1.504771 0.633005 15 1 0 -0.205072 1.117315 1.423414 16 1 0 -0.862334 2.584098 0.603314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081756 0.000000 3 H 1.083483 1.807671 0.000000 4 C 1.327391 2.126179 2.124048 0.000000 5 H 2.124049 3.100698 2.514440 1.083484 0.000000 6 H 2.126178 2.524079 3.100696 1.081755 1.807671 7 C 3.899893 4.747402 3.918721 3.348547 2.790353 8 H 3.539220 4.202654 3.734964 3.091653 2.885857 9 H 4.600537 5.464209 4.745594 3.781950 3.085857 10 C 3.994778 4.922101 3.649357 3.742999 3.102795 11 H 4.766429 5.764818 4.347275 4.424362 3.597699 12 C 3.743272 4.530272 3.103085 3.995233 3.650009 13 H 4.425427 5.221377 3.598821 4.767766 4.348920 14 C 3.348320 3.864652 2.790402 3.899661 3.918676 15 H 3.090188 3.465378 2.884806 3.537653 3.733624 16 H 3.782301 4.100017 3.086679 4.600801 4.746074 6 7 8 9 10 6 H 0.000000 7 C 3.865039 0.000000 8 H 3.466843 1.081446 0.000000 9 H 4.099957 1.080126 1.804436 0.000000 10 C 4.530175 1.335437 2.134507 2.127325 0.000000 11 H 5.220628 2.112124 3.097924 2.479639 1.094498 12 C 4.922497 2.490756 2.799606 3.480745 1.468299 13 H 5.766043 3.405190 3.859207 4.289324 2.162721 14 C 4.747027 3.010609 2.810388 4.090160 2.490756 15 H 4.200983 2.810392 2.235017 3.848310 2.799608 16 H 5.464214 4.090158 3.848303 5.169297 3.480744 11 12 13 14 15 11 H 0.000000 12 C 2.162720 0.000000 13 H 2.369703 1.094501 0.000000 14 C 3.405191 1.335438 2.112127 0.000000 15 H 3.859207 2.134511 3.097932 1.081451 0.000000 16 H 4.289326 2.127324 2.479641 1.080126 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997503 2.0440296 1.5306510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4580602562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000269 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715155636476E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-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 0.000292707 0.000245740 0.000009890 2 1 -0.000246402 -0.000168703 -0.000253981 3 1 0.000292879 -0.000161573 0.000249818 4 6 0.000292404 -0.000245343 0.000010293 5 1 0.000292907 0.000162526 0.000250065 6 1 -0.000246406 0.000167842 -0.000253796 7 6 -0.000109595 0.000017248 -0.000057614 8 1 -0.000009276 -0.000001984 -0.000019249 9 1 -0.000008572 0.000001071 -0.000003650 10 6 -0.000194365 -0.000015019 0.000053417 11 1 -0.000016825 0.000002614 0.000020339 12 6 -0.000195754 0.000015796 0.000055540 13 1 -0.000016680 -0.000003027 0.000021757 14 6 -0.000108883 -0.000018287 -0.000058800 15 1 -0.000009501 0.000002260 -0.000020600 16 1 -0.000008638 -0.000001160 -0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292907 RMS 0.000148912 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573498862 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230639 0.665063 -0.422981 2 1 0 2.983257 1.264065 0.070358 3 1 0 1.470907 1.257905 -0.916682 4 6 0 2.231571 -0.662329 -0.422597 5 1 0 1.472667 -1.256521 -0.915949 6 1 0 2.985029 -1.259989 0.071087 7 6 0 -0.831627 -1.505840 0.633098 8 1 0 -0.205360 -1.117708 1.424696 9 1 0 -0.858790 -2.585201 0.602844 10 6 0 -1.504523 -0.735047 -0.225053 11 1 0 -2.121138 -1.186083 -1.008782 12 6 0 -1.505770 0.733253 -0.224697 13 1 0 -2.123976 1.183619 -1.007558 14 6 0 -0.833232 1.504773 0.633081 15 1 0 -0.205427 1.117322 1.423796 16 1 0 -0.862232 2.584101 0.603356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082773 1.805959 0.000000 4 C 1.327392 2.125801 2.123683 0.000000 5 H 2.123682 3.099684 2.514427 1.082772 0.000000 6 H 2.125801 2.524055 3.099684 1.081027 1.805960 7 C 3.899435 4.747882 3.916856 3.348012 2.787737 8 H 3.539247 4.204087 3.733022 3.091681 2.883342 9 H 4.600120 5.464588 4.744040 3.781441 3.083474 10 C 3.993860 4.921777 3.647381 3.742020 3.100474 11 H 4.765278 5.763906 4.345612 4.423122 3.595694 12 C 3.742288 4.529920 3.100759 3.994312 3.648029 13 H 4.424172 5.220364 3.596798 4.766602 4.347242 14 C 3.347788 3.865253 2.787788 3.899206 3.916811 15 H 3.090233 3.467136 2.882307 3.537694 3.731693 16 H 3.781789 4.100533 3.084291 4.600381 4.744515 6 7 8 9 10 6 H 0.000000 7 C 3.865638 0.000000 8 H 3.468584 1.081426 0.000000 9 H 4.100475 1.080127 1.804424 0.000000 10 C 4.529828 1.335416 2.134462 2.127312 0.000000 11 H 5.219628 2.112073 3.097853 2.479595 1.094477 12 C 4.922171 2.490746 2.799575 3.480739 1.468300 13 H 5.765121 3.405159 3.859152 4.289300 2.162710 14 C 4.747511 3.010613 2.810389 4.090166 2.490746 15 H 4.202432 2.810392 2.235030 3.848314 2.799575 16 H 5.464591 4.090164 3.848308 5.169304 3.480739 11 12 13 14 15 11 H 0.000000 12 C 2.162711 0.000000 13 H 2.369705 1.094477 0.000000 14 C 3.405161 1.335415 2.112073 0.000000 15 H 3.859152 2.134462 3.097855 1.081428 0.000000 16 H 4.289304 2.127312 2.479595 1.080127 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998806 2.0449091 1.5311245 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4702768790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143088115E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295649 0.000001449 0.000002180 2 1 0.000055768 -0.000000982 -0.000051701 3 1 -0.000005765 -0.000001077 0.000051476 4 6 0.000295296 -0.000001025 0.000002713 5 1 -0.000005828 0.000001102 0.000051567 6 1 0.000055710 0.000001030 -0.000051616 7 6 -0.000104060 -0.000000141 -0.000040082 8 1 -0.000001524 -0.000000161 -0.000009095 9 1 -0.000008950 -0.000000040 -0.000003236 10 6 -0.000205570 -0.000000314 0.000040186 11 1 -0.000024829 -0.000000003 0.000009407 12 6 -0.000207363 0.000000066 0.000041737 13 1 -0.000025414 -0.000000025 0.000009908 14 6 -0.000103037 -0.000000052 -0.000040808 15 1 -0.000000995 0.000000150 -0.000009532 16 1 -0.000009088 0.000000023 -0.000003102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295649 RMS 0.000079934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005558950 Magnitude of analytic gradient = 0.0005538013 Magnitude of difference = 0.0000076810 Angle between gradients (degrees)= 0.7631 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854631444 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71068 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248118 0.665070 -0.423180 2 1 0 3.020236 1.264094 0.040553 3 1 0 1.469082 1.257838 -0.887550 4 6 0 2.249022 -0.662310 -0.422756 5 1 0 1.470788 -1.256437 -0.886736 6 1 0 3.021956 -1.259982 0.041359 7 6 0 -0.837925 -1.505845 0.631019 8 1 0 -0.206783 -1.117789 1.418815 9 1 0 -0.865223 -2.585223 0.600850 10 6 0 -1.516516 -0.735060 -0.222654 11 1 0 -2.138198 -1.186099 -1.002412 12 6 0 -1.517889 0.733251 -0.222190 13 1 0 -2.141533 1.183618 -1.000773 14 6 0 -0.839456 1.504766 0.630952 15 1 0 -0.206401 1.117391 1.417555 16 1 0 -0.868781 2.584110 0.601474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081686 0.000000 3 H 1.083471 1.807620 0.000000 4 C 1.327381 2.126137 2.123985 0.000000 5 H 2.123986 3.100602 2.514276 1.083473 0.000000 6 H 2.126135 2.524077 3.100598 1.081684 1.807621 7 C 3.917635 4.786086 3.907209 3.369159 2.774156 8 H 3.549376 4.241064 3.710991 3.103196 2.854652 9 H 4.615835 5.497996 4.736395 3.800511 3.071731 10 C 4.021572 4.964676 3.650688 3.771553 3.104324 11 H 4.796051 5.805227 4.358727 4.456238 3.611525 12 C 3.771983 4.576615 3.104818 4.022119 3.651394 13 H 4.457750 5.266373 3.613152 4.797763 4.360704 14 C 3.368886 3.911996 2.774198 3.917298 3.907026 15 H 3.101219 3.511244 2.853152 3.547278 3.709149 16 H 3.801011 4.145060 3.072751 4.616166 4.736893 6 7 8 9 10 6 H 0.000000 7 C 3.912394 0.000000 8 H 3.513169 1.081458 0.000000 9 H 4.144810 1.080144 1.804432 0.000000 10 C 4.576349 1.335423 2.134551 2.127309 0.000000 11 H 5.265179 2.112119 3.097963 2.479609 1.094508 12 C 4.965142 2.490757 2.799687 3.480752 1.468311 13 H 5.806792 3.405195 3.859293 4.289327 2.162739 14 C 4.785599 3.010612 2.810481 4.090181 2.490758 15 H 4.238880 2.810486 2.235181 3.848429 2.799690 16 H 5.498055 4.090178 3.848421 5.169334 3.480752 11 12 13 14 15 11 H 0.000000 12 C 2.162738 0.000000 13 H 2.369721 1.094511 0.000000 14 C 3.405197 1.335424 2.112123 0.000000 15 H 3.859294 2.134556 3.097972 1.081463 0.000000 16 H 4.289329 2.127309 2.479611 1.080144 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095298 2.0175885 1.5144398 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2993727812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641225698E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-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 0.000274827 0.000219101 0.000001169 2 1 -0.000229175 -0.000150392 -0.000214575 3 1 0.000272290 -0.000143730 0.000210117 4 6 0.000274067 -0.000218689 0.000001740 5 1 0.000272541 0.000144903 0.000210542 6 1 -0.000228972 0.000149324 -0.000214224 7 6 -0.000109217 0.000012943 -0.000041663 8 1 -0.000009051 -0.000001378 -0.000014121 9 1 -0.000008596 0.000000821 -0.000002755 10 6 -0.000175164 -0.000011149 0.000044703 11 1 -0.000015219 0.000001869 0.000015619 12 6 -0.000176993 0.000012191 0.000047465 13 1 -0.000015077 -0.000002371 0.000017410 14 6 -0.000108285 -0.000014232 -0.000043147 15 1 -0.000009289 0.000001712 -0.000015813 16 1 -0.000008687 -0.000000927 -0.000002469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274827 RMS 0.000134070 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543857970 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247665 0.665070 -0.423063 2 1 0 3.020477 1.264082 0.038007 3 1 0 1.467957 1.257836 -0.884823 4 6 0 2.248570 -0.662311 -0.422639 5 1 0 1.469663 -1.256432 -0.884008 6 1 0 3.022198 -1.259974 0.038813 7 6 0 -0.837852 -1.505849 0.631076 8 1 0 -0.207061 -1.117798 1.419135 9 1 0 -0.865124 -2.585227 0.600877 10 6 0 -1.516108 -0.735060 -0.222836 11 1 0 -2.137473 -1.186099 -1.002825 12 6 0 -1.517477 0.733251 -0.222375 13 1 0 -2.140788 1.183619 -1.001199 14 6 0 -0.839387 1.504770 0.631010 15 1 0 -0.206697 1.117399 1.417886 16 1 0 -0.868678 2.584114 0.601499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082838 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.123659 3.099698 2.514269 1.082838 0.000000 6 H 2.125800 2.524056 3.099699 1.081036 1.806094 7 C 3.917207 4.786539 3.905465 3.368660 2.771699 8 H 3.549364 4.242389 3.709116 3.103179 2.852208 9 H 4.615446 5.498355 4.734945 3.800037 3.069497 10 C 4.020751 4.964395 3.648905 3.770678 3.102227 11 H 4.795038 5.804410 4.357278 4.455148 3.609778 12 C 3.771103 4.576310 3.102716 4.021294 3.649604 13 H 4.456641 5.265461 3.611383 4.796733 4.359236 14 C 3.368390 3.912561 2.771743 3.916872 3.905282 15 H 3.101223 3.512868 2.850729 3.547286 3.707287 16 H 3.800532 4.145544 3.070509 4.615773 4.735438 6 7 8 9 10 6 H 0.000000 7 C 3.912955 0.000000 8 H 3.514771 1.081443 0.000000 9 H 4.145297 1.080145 1.804423 0.000000 10 C 4.576049 1.335407 2.134518 2.127300 0.000000 11 H 5.264283 2.112081 3.097911 2.479575 1.094492 12 C 4.964858 2.490750 2.799666 3.480748 1.468312 13 H 5.805962 3.405172 3.859253 4.289308 2.162730 14 C 4.786057 3.010618 2.810487 4.090189 2.490751 15 H 4.240225 2.810490 2.235197 3.848437 2.799666 16 H 5.498413 4.090186 3.848430 5.169342 3.480748 11 12 13 14 15 11 H 0.000000 12 C 2.162731 0.000000 13 H 2.369721 1.094492 0.000000 14 C 3.405175 1.335407 2.112081 0.000000 15 H 3.859254 2.134518 3.097912 1.081446 0.000000 16 H 4.289313 2.127299 2.479574 1.080145 1.804428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096635 2.0183698 1.5148595 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3103821695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631175560E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277445 0.000001367 -0.000005548 2 1 0.000047658 -0.000000899 -0.000045672 3 1 -0.000000772 -0.000000933 0.000044221 4 6 0.000276887 -0.000000919 -0.000004708 5 1 -0.000000867 0.000000974 0.000044364 6 1 0.000047568 0.000000934 -0.000045537 7 6 -0.000105959 -0.000000090 -0.000027546 8 1 -0.000003534 -0.000000139 -0.000006613 9 1 -0.000008970 -0.000000031 -0.000002303 10 6 -0.000183744 -0.000000265 0.000034696 11 1 -0.000021124 -0.000000009 0.000007501 12 6 -0.000186085 0.000000045 0.000036745 13 1 -0.000021886 -0.000000012 0.000008157 14 6 -0.000104623 -0.000000151 -0.000028452 15 1 -0.000002844 0.000000118 -0.000007181 16 1 -0.000009150 0.000000011 -0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277445 RMS 0.000073929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005136580 Magnitude of analytic gradient = 0.0005121936 Magnitude of difference = 0.0000065005 Angle between gradients (degrees)= 0.7075 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848026247 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97172 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265684 0.665081 -0.423708 2 1 0 3.055790 1.264103 0.008535 3 1 0 1.468870 1.257795 -0.856917 4 6 0 2.266542 -0.662290 -0.423215 5 1 0 1.470484 -1.256358 -0.855964 6 1 0 3.057422 -1.259963 0.009473 7 6 0 -0.844870 -1.505851 0.629545 8 1 0 -0.210139 -1.117876 1.414499 9 1 0 -0.872175 -2.585245 0.599343 10 6 0 -1.527887 -0.735073 -0.220578 11 1 0 -2.153396 -1.186117 -0.997280 12 6 0 -1.529444 0.733250 -0.219954 13 1 0 -2.157442 1.183625 -0.995038 14 6 0 -0.846296 1.504754 0.629408 15 1 0 -0.209113 1.117456 1.412719 16 1 0 -0.875899 2.584113 0.600136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.083463 1.807585 0.000000 4 C 1.327372 2.126102 2.123936 0.000000 5 H 2.123939 3.100528 2.514153 1.083465 0.000000 6 H 2.126098 2.524067 3.100522 1.081630 1.807586 7 C 3.936728 4.824255 3.898807 3.391280 2.762217 8 H 3.561972 4.279819 3.690828 3.117483 2.828193 9 H 4.632215 5.531314 4.729708 3.820330 3.061357 10 C 4.048811 5.005925 3.654723 3.800533 3.108968 11 H 4.825369 5.843873 4.371866 4.487738 3.627314 12 C 3.801204 4.621513 3.109783 4.049488 3.655491 13 H 4.489916 5.309559 3.629699 4.827631 4.374323 14 C 3.390947 3.958493 2.762271 3.936224 3.898402 15 H 3.114760 3.557082 2.826052 3.559076 3.688219 16 H 3.821057 4.189343 3.062688 4.632636 4.730217 6 7 8 9 10 6 H 0.000000 7 C 3.958893 0.000000 8 H 3.559669 1.081462 0.000000 9 H 4.188801 1.080162 1.804423 0.000000 10 C 4.620984 1.335410 2.134591 2.127291 0.000000 11 H 5.307695 2.112115 3.097997 2.479574 1.094517 12 C 5.006483 2.490755 2.799762 3.480755 1.468323 13 H 5.845936 3.405201 3.859374 4.289329 2.162759 14 C 4.823587 3.010605 2.810560 4.090191 2.490756 15 H 4.276854 2.810567 2.235333 3.848535 2.799765 16 H 5.531439 4.090187 3.848525 5.169359 3.480754 11 12 13 14 15 11 H 0.000000 12 C 2.162758 0.000000 13 H 2.369746 1.094520 0.000000 14 C 3.405203 1.335412 2.112120 0.000000 15 H 3.859375 2.134597 3.098008 1.081470 0.000000 16 H 4.289332 2.127290 2.479576 1.080161 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182553 1.9906348 1.4980447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1316131953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 -0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180183084E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252835 0.000197729 -0.000005290 2 1 -0.000215227 -0.000135721 -0.000182653 3 1 0.000254420 -0.000129439 0.000178084 4 6 0.000251407 -0.000197275 -0.000004462 5 1 0.000255002 0.000130990 0.000178757 6 1 -0.000214709 0.000134297 -0.000182070 7 6 -0.000105707 0.000008980 -0.000027821 8 1 -0.000008562 -0.000000857 -0.000009586 9 1 -0.000008348 0.000000590 -0.000001997 10 6 -0.000154958 -0.000007603 0.000035820 11 1 -0.000013564 0.000001202 0.000011259 12 6 -0.000157458 0.000008985 0.000039508 13 1 -0.000013458 -0.000001818 0.000013566 14 6 -0.000104414 -0.000010608 -0.000029749 15 1 -0.000008782 0.000001264 -0.000011747 16 1 -0.000008478 -0.000000715 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255002 RMS 0.000121179 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580025226 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265271 0.665081 -0.423594 2 1 0 3.055986 1.264091 0.006080 3 1 0 1.467868 1.257796 -0.854281 4 6 0 2.266130 -0.662291 -0.423100 5 1 0 1.469483 -1.256354 -0.853328 6 1 0 3.057619 -1.259957 0.007018 7 6 0 -0.844795 -1.505855 0.629589 8 1 0 -0.210366 -1.117886 1.414777 9 1 0 -0.872079 -2.585250 0.599359 10 6 0 -1.527526 -0.735073 -0.220744 11 1 0 -2.152763 -1.186116 -0.997650 12 6 0 -1.529075 0.733250 -0.220124 13 1 0 -2.156781 1.183625 -0.995426 14 6 0 -0.846226 1.504758 0.629454 15 1 0 -0.209366 1.117465 1.413013 16 1 0 -0.875796 2.584118 0.600148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806205 0.000000 4 C 1.327372 2.125797 2.123645 0.000000 5 H 2.123644 3.099712 2.514150 1.082891 0.000000 6 H 2.125797 2.524049 3.099713 1.081046 1.806206 7 C 3.936327 4.824671 3.897184 3.390812 2.759923 8 H 3.561932 4.281039 3.689032 3.117434 2.825839 9 H 4.631852 5.531645 4.728364 3.819889 3.059277 10 C 4.048072 5.005665 3.653119 3.799746 3.107082 11 H 4.824468 5.843120 4.370610 4.486771 3.625800 12 C 3.800409 4.621228 3.107889 4.048743 3.653878 13 H 4.488923 5.308712 3.628155 4.826707 4.373040 14 C 3.390484 3.959011 2.759981 3.935826 3.896779 15 H 3.114740 3.558579 2.823727 3.559062 3.686442 16 H 3.820609 4.189785 3.060598 4.632268 4.728863 6 7 8 9 10 6 H 0.000000 7 C 3.959406 0.000000 8 H 3.561137 1.081453 0.000000 9 H 4.189247 1.080163 1.804419 0.000000 10 C 4.620706 1.335399 2.134569 2.127283 0.000000 11 H 5.306871 2.112088 3.097961 2.479549 1.094507 12 C 5.006219 2.490751 2.799750 3.480752 1.468324 13 H 5.845165 3.405184 3.859347 4.289314 2.162752 14 C 4.824011 3.010613 2.810571 4.090200 2.490752 15 H 4.278101 2.810575 2.235352 3.848547 2.799750 16 H 5.531769 4.090196 3.848538 5.169369 3.480752 11 12 13 14 15 11 H 0.000000 12 C 2.162753 0.000000 13 H 2.369746 1.094507 0.000000 14 C 3.405189 1.335399 2.112088 0.000000 15 H 3.859349 2.134570 3.097964 1.081457 0.000000 16 H 4.289320 2.127282 2.479548 1.080162 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183849 1.9913329 1.4984198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1415827302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171888353E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255194 0.000001305 -0.000011080 2 1 0.000040590 -0.000000823 -0.000040325 3 1 0.000002516 -0.000000808 0.000038006 4 6 0.000254340 -0.000000805 -0.000009799 5 1 0.000002371 0.000000874 0.000038223 6 1 0.000040452 0.000000843 -0.000040118 7 6 -0.000104506 -0.000000071 -0.000016952 8 1 -0.000005067 -0.000000122 -0.000004419 9 1 -0.000008715 -0.000000026 -0.000001528 10 6 -0.000161076 -0.000000221 0.000028783 11 1 -0.000017536 -0.000000011 0.000005675 12 6 -0.000164229 0.000000025 0.000031572 13 1 -0.000018565 -0.000000001 0.000006564 14 6 -0.000102681 -0.000000246 -0.000018140 15 1 -0.000004133 0.000000088 -0.000005183 16 1 -0.000008954 -0.000000001 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255194 RMS 0.000067280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004671584 Magnitude of analytic gradient = 0.0004661263 Magnitude of difference = 0.0000055971 Angle between gradients (degrees)= 0.6754 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860342127 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23283 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283672 0.665098 -0.424640 2 1 0 3.089914 1.264103 -0.023359 3 1 0 1.470931 1.257781 -0.827223 4 6 0 2.284451 -0.662267 -0.424028 5 1 0 1.472388 -1.256278 -0.826034 6 1 0 3.091395 -1.259948 -0.022196 7 6 0 -0.852458 -1.505857 0.628594 8 1 0 -0.215072 -1.117967 1.411436 9 1 0 -0.879648 -2.585266 0.598249 10 6 0 -1.538987 -0.735085 -0.218683 11 1 0 -2.167394 -1.186133 -0.993052 12 6 0 -1.540827 0.733248 -0.217808 13 1 0 -2.172544 1.183638 -0.989870 14 6 0 -0.853718 1.504732 0.628351 15 1 0 -0.213043 1.117507 1.408847 16 1 0 -0.883624 2.584106 0.599308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081600 0.000000 3 H 1.083464 1.807580 0.000000 4 C 1.327365 2.126078 2.123903 0.000000 5 H 2.123908 3.100484 2.514060 1.083469 0.000000 6 H 2.126071 2.524052 3.100473 1.081596 1.807582 7 C 3.956976 4.862100 3.892972 3.414653 2.753750 8 H 3.576901 4.319239 3.674014 3.134359 2.805873 9 H 4.649491 5.564303 4.725061 3.841159 3.053992 10 C 4.076231 5.045952 3.660798 3.829641 3.115910 11 H 4.854085 5.880752 4.386071 4.518533 3.644286 12 C 3.830694 4.665124 3.117243 4.077099 3.661641 13 H 4.521751 5.351083 3.647857 4.857195 4.389255 14 C 3.414234 4.004355 2.753846 3.956196 3.892195 15 H 3.130485 3.603086 2.802758 3.572744 3.670180 16 H 3.842242 4.233099 3.055823 4.650038 4.725562 6 7 8 9 10 6 H 0.000000 7 C 4.004744 0.000000 8 H 3.606686 1.081462 0.000000 9 H 4.232092 1.080178 1.804412 0.000000 10 C 4.664175 1.335399 2.134627 2.127270 0.000000 11 H 5.348165 2.112112 3.098026 2.479537 1.094526 12 C 5.046640 2.490751 2.799832 3.480754 1.468335 13 H 5.883584 3.405207 3.859449 4.289329 2.162781 14 C 4.861130 3.010589 2.810630 4.090192 2.490752 15 H 4.315030 2.810637 2.235476 3.848631 2.799835 16 H 5.564512 4.090186 3.848617 5.169374 3.480753 11 12 13 14 15 11 H 0.000000 12 C 2.162780 0.000000 13 H 2.369779 1.094531 0.000000 14 C 3.405210 1.335400 2.112119 0.000000 15 H 3.859451 2.134636 3.098041 1.081472 0.000000 16 H 4.289333 2.127268 2.479539 1.080178 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259480 1.9634872 1.4816261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9572225425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 -0.000199 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770605755E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-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 0.000227987 0.000183334 -0.000009522 2 1 -0.000207899 -0.000125979 -0.000158595 3 1 0.000242549 -0.000119689 0.000153899 4 6 0.000225501 -0.000182796 -0.000008299 5 1 0.000243676 0.000121903 0.000154944 6 1 -0.000206864 0.000123929 -0.000157664 7 6 -0.000099653 0.000005498 -0.000016323 8 1 -0.000007944 -0.000000431 -0.000005694 9 1 -0.000007855 0.000000391 -0.000001403 10 6 -0.000134198 -0.000004517 0.000027064 11 1 -0.000011817 0.000000634 0.000007358 12 6 -0.000137785 0.000006342 0.000032167 13 1 -0.000011827 -0.000001400 0.000010411 14 6 -0.000097748 -0.000007604 -0.000018940 15 1 -0.000008072 0.000000927 -0.000008522 16 1 -0.000008052 -0.000000541 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243676 RMS 0.000111073 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575305529 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283280 0.665098 -0.424527 2 1 0 3.090058 1.264091 -0.025777 3 1 0 1.470021 1.257785 -0.824624 4 6 0 2.284060 -0.662267 -0.423915 5 1 0 1.471479 -1.256274 -0.823435 6 1 0 3.091540 -1.259944 -0.024614 7 6 0 -0.852379 -1.505862 0.628630 8 1 0 -0.215262 -1.117978 1.411686 9 1 0 -0.879552 -2.585272 0.598260 10 6 0 -1.538653 -0.735085 -0.218839 11 1 0 -2.166819 -1.186132 -0.993396 12 6 0 -1.540482 0.733248 -0.217971 13 1 0 -2.171929 1.183637 -0.990241 14 6 0 -0.853646 1.504738 0.628391 15 1 0 -0.213271 1.117518 1.409123 16 1 0 -0.883520 2.584112 0.599312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806299 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123633 3.099725 2.514059 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806302 7 C 3.956585 4.862478 3.891431 3.414199 2.751564 8 H 3.576835 4.320381 3.672262 3.134280 2.803566 9 H 4.649141 5.564604 4.723789 3.840733 3.052016 10 C 4.075536 5.045685 3.659320 3.828902 3.114172 11 H 4.853252 5.880020 4.384954 4.517639 3.642941 12 C 3.829944 4.664829 3.115493 4.076395 3.660149 13 H 4.520819 5.350250 3.646467 4.856328 4.388099 14 C 3.413786 4.004828 2.751666 3.955813 3.890654 15 H 3.130451 3.604498 2.800495 3.572719 3.668458 16 H 3.841807 4.233499 3.053832 4.649681 4.724276 6 7 8 9 10 6 H 0.000000 7 C 4.005209 0.000000 8 H 3.608054 1.081457 0.000000 9 H 4.232498 1.080179 1.804410 0.000000 10 C 4.663892 1.335392 2.134615 2.127265 0.000000 11 H 5.347366 2.112096 3.098006 2.479519 1.094521 12 C 5.046368 2.490750 2.799827 3.480753 1.468335 13 H 5.882825 3.405196 3.859434 4.289318 2.162775 14 C 4.861520 3.010599 2.810644 4.090202 2.490751 15 H 4.316214 2.810649 2.235498 3.848647 2.799828 16 H 5.564814 4.090197 3.848634 5.169385 3.480752 11 12 13 14 15 11 H 0.000000 12 C 2.162777 0.000000 13 H 2.369777 1.094521 0.000000 14 C 3.405202 1.335391 2.112096 0.000000 15 H 3.859437 2.134617 3.098009 1.081463 0.000000 16 H 4.289326 2.127263 2.479517 1.080179 1.804418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260685 1.9641359 1.4819762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9665289272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763364432E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230111 0.000001331 -0.000014673 2 1 0.000034355 -0.000000798 -0.000035812 3 1 0.000004517 -0.000000736 0.000032917 4 6 0.000228804 -0.000000728 -0.000012725 5 1 0.000004299 0.000000841 0.000033245 6 1 0.000034143 0.000000796 -0.000035498 7 6 -0.000100308 -0.000000106 -0.000008284 8 1 -0.000006198 -0.000000116 -0.000002502 9 1 -0.000008219 -0.000000026 -0.000000926 10 6 -0.000138154 -0.000000188 0.000022626 11 1 -0.000014098 -0.000000008 0.000003943 12 6 -0.000142587 0.000000010 0.000026575 13 1 -0.000015548 0.000000007 0.000005197 14 6 -0.000097687 -0.000000329 -0.000009937 15 1 -0.000004879 0.000000061 -0.000003577 16 1 -0.000008551 -0.000000011 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230111 RMS 0.000060193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004178226 Magnitude of analytic gradient = 0.0004170309 Magnitude of difference = 0.0000051496 Angle between gradients (degrees)= 0.6984 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867827834 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49399 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 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 1.466431 0.699060 -0.243522 2 1 0 2.019769 1.245773 0.510444 3 1 0 1.328303 1.241093 -1.171828 4 6 0 1.467361 -0.697319 -0.243203 5 1 0 1.330429 -1.239999 -1.171308 6 1 0 2.020851 -1.242923 0.511463 7 6 0 -0.334797 -1.405576 0.509341 8 1 0 -0.049324 -1.043921 1.493099 9 1 0 -0.232389 -2.477580 0.401592 10 6 0 -1.234923 -0.700461 -0.282991 11 1 0 -1.824448 -1.226556 -1.033105 12 6 0 -1.235837 0.699020 -0.282912 13 1 0 -1.826042 1.224436 -1.032967 14 6 0 -0.336570 1.405157 0.509471 15 1 0 -0.050957 1.043793 1.493313 16 1 0 -0.235577 2.477311 0.401928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083301 0.000000 3 H 1.083804 1.818842 0.000000 4 C 1.396380 2.156095 2.153863 0.000000 5 H 2.153888 3.079374 2.481093 1.083804 0.000000 6 H 2.156080 2.488696 3.079517 1.083307 1.818903 7 C 2.870666 3.545933 3.549238 2.077432 2.371703 8 H 2.889870 3.238743 3.771072 2.331354 3.006863 9 H 3.659673 4.352864 4.328966 2.544453 2.539296 10 C 3.042619 3.874324 3.336135 2.702579 2.767895 11 H 3.893755 4.824206 4.006043 3.426375 3.157931 12 C 2.702555 3.395191 2.767460 3.042799 3.336880 13 H 3.426313 4.144011 3.157444 3.894018 4.006979 14 C 2.077591 2.361724 2.371812 2.870731 3.549754 15 H 2.331931 2.301029 3.007368 2.890026 3.771490 16 H 2.544722 2.571973 2.539816 3.659845 4.329646 6 7 8 9 10 6 H 0.000000 7 C 2.361258 0.000000 8 H 2.299747 1.086310 0.000000 9 H 2.571681 1.082261 1.811153 0.000000 10 C 3.394921 1.391116 2.162893 2.152180 0.000000 11 H 4.143946 2.151801 3.092916 2.481545 1.089490 12 C 3.874041 2.422574 2.756787 3.400917 1.399481 13 H 4.824075 3.394037 3.831864 4.278154 2.148747 14 C 3.545386 2.810734 2.654810 3.885632 2.422532 15 H 3.238130 2.654841 2.087715 3.691184 2.756710 16 H 4.352425 3.885640 3.691127 4.954892 3.400888 11 12 13 14 15 11 H 0.000000 12 C 2.148743 0.000000 13 H 2.450993 1.089489 0.000000 14 C 3.394000 1.391108 2.151813 0.000000 15 H 3.831781 2.162818 3.092838 1.086325 0.000000 16 H 4.278138 2.152172 2.481572 1.082257 1.811126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151484 3.9046728 2.4736564 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1659724433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.002126 -0.000002 0.000328 Rot= 0.999953 0.000000 0.009674 0.000003 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111554102130 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-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 -0.013980977 0.008068554 0.005641754 2 1 0.000813875 -0.000326919 -0.000494834 3 1 0.000877310 -0.000322770 -0.000224352 4 6 -0.013972719 -0.008079838 0.005647083 5 1 0.000870625 0.000325057 -0.000220597 6 1 0.000847607 0.000329527 -0.000512549 7 6 0.015751542 0.003698476 -0.003241484 8 1 -0.001195488 -0.000435696 0.000507896 9 1 0.000238229 0.000201414 -0.000170546 10 6 -0.002104109 0.005684955 -0.002580342 11 1 -0.000445547 -0.000185024 0.000574612 12 6 -0.002090354 -0.005698882 -0.002592443 13 1 -0.000444167 0.000184343 0.000573275 14 6 0.015748778 -0.003671924 -0.003217130 15 1 -0.001165247 0.000431540 0.000487890 16 1 0.000250642 -0.000202814 -0.000178234 ------------------------------------------------------------------- Cartesian Forces: Max 0.015751542 RMS 0.005051648 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 = 0.000019105 at pt 46 Maximum DWI gradient std dev = 0.030506695 at pt 27 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 1.451011 0.707692 -0.237263 2 1 0 2.031802 1.242421 0.504946 3 1 0 1.339850 1.237772 -1.176304 4 6 0 1.451953 -0.705967 -0.236940 5 1 0 1.341906 -1.236648 -1.175772 6 1 0 2.033172 -1.239537 0.505790 7 6 0 -0.317542 -1.401543 0.505545 8 1 0 -0.064530 -1.049134 1.501905 9 1 0 -0.229635 -2.475344 0.399443 10 6 0 -1.237192 -0.694286 -0.285783 11 1 0 -1.830865 -1.229363 -1.025713 12 6 0 -1.238090 0.692835 -0.285710 13 1 0 -1.832449 1.227231 -1.025579 14 6 0 -0.319317 1.401150 0.505681 15 1 0 -0.065887 1.048946 1.501995 16 1 0 -0.232732 2.475066 0.399714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083571 0.000000 3 H 1.084039 1.818081 0.000000 4 C 1.413659 2.163985 2.161733 0.000000 5 H 2.161750 3.073524 2.474421 1.084038 0.000000 6 H 2.163964 2.481958 3.073629 1.083587 1.818105 7 C 2.851038 3.536943 3.541405 2.041133 2.368076 8 H 2.899657 3.261865 3.791442 2.332610 3.030376 9 H 3.655364 4.352816 4.328221 2.522582 2.546648 10 C 3.032216 3.881032 3.341710 2.689615 2.781724 11 H 3.891599 4.834545 4.020307 3.416577 3.176326 12 C 2.689578 3.408720 2.781346 3.032384 3.342378 13 H 3.416500 4.156341 3.175895 3.891851 4.021167 14 C 2.041301 2.356471 2.368249 2.851110 3.541881 15 H 2.332906 2.330630 3.030683 2.899561 3.791603 16 H 2.522765 2.580427 2.547106 3.655471 4.328795 6 7 8 9 10 6 H 0.000000 7 C 2.356290 0.000000 8 H 2.329990 1.086711 0.000000 9 H 2.580470 1.082605 1.810181 0.000000 10 C 3.408691 1.404340 2.167230 2.157979 0.000000 11 H 4.156487 2.159755 3.088895 2.479410 1.089151 12 C 3.880939 2.420725 2.758127 3.394668 1.387121 13 H 4.834569 3.398490 3.833478 4.278874 2.143328 14 C 3.536585 2.802694 2.657306 3.878987 2.420695 15 H 3.261231 2.657280 2.098081 3.696357 2.758073 16 H 4.352454 3.878981 3.696364 4.950412 3.394649 11 12 13 14 15 11 H 0.000000 12 C 2.143323 0.000000 13 H 2.456594 1.089151 0.000000 14 C 3.398462 1.404333 2.159762 0.000000 15 H 3.833424 2.167201 3.088876 1.086700 0.000000 16 H 4.278863 2.157985 2.479445 1.082600 1.810160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261797 3.9382914 2.4886657 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2413874796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000203 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107300735663 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-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 -0.029473759 0.016234612 0.012073927 2 1 0.001767032 -0.000646795 -0.000965210 3 1 0.001763280 -0.000635946 -0.000541460 4 6 -0.029452333 -0.016270848 0.012074389 5 1 0.001760955 0.000639775 -0.000542573 6 1 0.001776130 0.000650531 -0.000974990 7 6 0.032874433 0.007873857 -0.007408660 8 1 -0.002372544 -0.000880293 0.001123264 9 1 0.000485072 0.000407184 -0.000360344 10 6 -0.004035377 0.010451842 -0.005164408 11 1 -0.001041994 -0.000453345 0.001254955 12 6 -0.004016575 -0.010460698 -0.005165798 13 1 -0.001042163 0.000451736 0.001255088 14 6 0.032878837 -0.007829160 -0.007416326 15 1 -0.002359703 0.000874078 0.001121413 16 1 0.000488710 -0.000406531 -0.000363266 ------------------------------------------------------------------- Cartesian Forces: Max 0.032878837 RMS 0.010502036 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 = 0.000013455 at pt 17 Maximum DWI gradient std dev = 0.010495740 at pt 17 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # 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 1.435410 0.716204 -0.230832 2 1 0 2.043243 1.238542 0.499269 3 1 0 1.350739 1.233930 -1.180110 4 6 0 1.436362 -0.714497 -0.230511 5 1 0 1.352786 -1.232780 -1.179584 6 1 0 2.044654 -1.235644 0.500076 7 6 0 -0.300173 -1.397438 0.501522 8 1 0 -0.079120 -1.054500 1.509477 9 1 0 -0.226628 -2.473000 0.397207 10 6 0 -1.239296 -0.688927 -0.288511 11 1 0 -1.837801 -1.232432 -1.017680 12 6 0 -1.240184 0.687471 -0.288438 13 1 0 -1.839387 1.230290 -1.017546 14 6 0 -0.301945 1.397068 0.501654 15 1 0 -0.080421 1.054280 1.509550 16 1 0 -0.229708 2.472726 0.397465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084134 0.000000 3 H 1.084591 1.816562 0.000000 4 C 1.430701 2.171461 2.169201 0.000000 5 H 2.169215 3.066384 2.466711 1.084593 0.000000 6 H 2.171431 2.474186 3.066486 1.084145 1.816575 7 C 2.831266 3.527037 3.532349 2.004453 2.363366 8 H 2.908241 3.283745 3.809893 2.332348 3.051751 9 H 3.650729 4.351813 4.326354 2.500380 2.553225 10 C 3.021881 3.887260 3.346730 2.676409 2.794401 11 H 3.889758 4.844517 4.034366 3.407056 3.194692 12 C 2.676368 3.421265 2.794025 3.022047 3.347387 13 H 3.406977 4.168406 3.194267 3.890006 4.035212 14 C 2.004623 2.350540 2.363537 2.831339 3.532817 15 H 2.332589 2.358934 3.052010 2.908095 3.810009 16 H 2.500549 2.588412 2.553658 3.650826 4.326909 6 7 8 9 10 6 H 0.000000 7 C 2.350403 0.000000 8 H 2.358415 1.087403 0.000000 9 H 2.588504 1.083109 1.808604 0.000000 10 C 3.421271 1.417071 2.170809 2.163013 0.000000 11 H 4.168579 2.167833 3.084014 2.477255 1.088712 12 C 3.887196 2.419608 2.759535 3.389098 1.376398 13 H 4.844562 3.403189 3.834664 4.279821 2.138923 14 C 3.526712 2.794506 2.659989 3.872210 2.419578 15 H 3.283099 2.659950 2.108780 3.701404 2.759490 16 H 4.351466 3.872203 3.701428 4.945727 3.389082 11 12 13 14 15 11 H 0.000000 12 C 2.138918 0.000000 13 H 2.462722 1.088712 0.000000 14 C 3.403160 1.417062 2.167836 0.000000 15 H 3.834622 2.170797 3.084016 1.087396 0.000000 16 H 4.279812 2.163020 2.477290 1.083104 1.808593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4374191 3.9731023 2.5035486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3275615017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000156 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100381592300 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-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 -0.041954496 0.021916920 0.017446655 2 1 0.002378538 -0.000977703 -0.001341333 3 1 0.002317222 -0.000962103 -0.000665464 4 6 -0.041928467 -0.021967731 0.017440785 5 1 0.002316515 0.000967533 -0.000666700 6 1 0.002383673 0.000979833 -0.001346694 7 6 0.046248968 0.011447399 -0.011333182 8 1 -0.003185769 -0.001242911 0.001426594 9 1 0.000728465 0.000572571 -0.000533003 10 6 -0.004982657 0.012414351 -0.006883982 11 1 -0.001585334 -0.000715881 0.001897630 12 6 -0.004963603 -0.012423878 -0.006884708 13 1 -0.001586094 0.000713417 0.001897848 14 6 0.046259556 -0.011387005 -0.011343237 15 1 -0.003177577 0.001236947 0.001423902 16 1 0.000731059 -0.000571760 -0.000535112 ------------------------------------------------------------------- Cartesian Forces: Max 0.046259556 RMS 0.014728379 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 = 0.000021100 at pt 28 Maximum DWI gradient std dev = 0.006507002 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78384 # 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 1.419453 0.724266 -0.224151 2 1 0 2.053715 1.234129 0.493525 3 1 0 1.360661 1.229565 -1.183059 4 6 0 1.420415 -0.722579 -0.223832 5 1 0 1.362706 -1.228392 -1.182539 6 1 0 2.055143 -1.231223 0.494313 7 6 0 -0.282708 -1.393055 0.497045 8 1 0 -0.092932 -1.059953 1.515775 9 1 0 -0.223123 -2.470436 0.394700 10 6 0 -1.241043 -0.684576 -0.291037 11 1 0 -1.845184 -1.235835 -1.008896 12 6 0 -1.241925 0.683118 -0.290964 13 1 0 -1.846774 1.233681 -1.008761 14 6 0 -0.284475 1.392708 0.497174 15 1 0 -0.094204 1.059709 1.515837 16 1 0 -0.226194 2.470166 0.394950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085038 0.000000 3 H 1.085490 1.814189 0.000000 4 C 1.446845 2.178159 2.175902 0.000000 5 H 2.175914 3.057890 2.457958 1.085493 0.000000 6 H 2.178125 2.465352 3.057999 1.085049 1.814197 7 C 2.810787 3.515819 3.521583 1.967188 2.357012 8 H 2.915148 3.303922 3.826033 2.330294 3.070529 9 H 3.645155 4.349432 4.322927 2.477661 2.558361 10 C 3.011237 3.892609 3.350896 2.662578 2.805356 11 H 3.887888 4.853803 4.047958 3.397630 3.212595 12 C 2.662535 3.432242 2.804976 3.011402 3.351549 13 H 3.397551 4.179794 3.212170 3.888134 4.048798 14 C 1.967358 2.343565 2.357175 2.810861 3.522046 15 H 2.330502 2.385184 3.070753 2.914974 3.826125 16 H 2.477822 2.595282 2.558771 3.645247 4.323471 6 7 8 9 10 6 H 0.000000 7 C 2.343446 0.000000 8 H 2.384730 1.088477 0.000000 9 H 2.595393 1.083870 1.806439 0.000000 10 C 3.432265 1.428784 2.173394 2.166955 0.000000 11 H 4.179977 2.175755 3.078195 2.474955 1.088206 12 C 3.892559 2.418998 2.760940 3.384227 1.367694 13 H 4.853857 3.407858 3.835362 4.280938 2.135824 14 C 3.515513 2.785764 2.662665 3.864990 2.418969 15 H 3.303267 2.662616 2.119663 3.706143 2.760900 16 H 4.349097 3.864983 3.706177 4.940603 3.384212 11 12 13 14 15 11 H 0.000000 12 C 2.135819 0.000000 13 H 2.469516 1.088207 0.000000 14 C 3.407829 1.428773 2.175754 0.000000 15 H 3.835326 2.173388 3.078208 1.088470 0.000000 16 H 4.280929 2.166963 2.474991 1.083864 1.806432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500783 4.0103468 2.5188992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4350003423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916071936201E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.10D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-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 -0.050515174 0.024446239 0.021338467 2 1 0.002536087 -0.001270500 -0.001563991 3 1 0.002450826 -0.001250108 -0.000577245 4 6 -0.050486377 -0.024507066 0.021328961 5 1 0.002450664 0.001256178 -0.000578739 6 1 0.002538287 0.001272035 -0.001567789 7 6 0.054791483 0.014272699 -0.014752155 8 1 -0.003514849 -0.001464981 0.001374776 9 1 0.001000446 0.000721063 -0.000702057 10 6 -0.004808636 0.011849384 -0.007530175 11 1 -0.001975159 -0.000928496 0.002428172 12 6 -0.004792139 -0.011858692 -0.007530742 13 1 -0.001976304 0.000925402 0.002428362 14 6 0.054807101 -0.014202260 -0.014764844 15 1 -0.003508986 0.001458972 0.001372843 16 1 0.001002731 -0.000719868 -0.000703845 ------------------------------------------------------------------- Cartesian Forces: Max 0.054807101 RMS 0.017435316 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 = 0.000018842 at pt 45 Maximum DWI gradient std dev = 0.004534082 at pt 35 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04512 # 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 1.403163 0.731802 -0.217221 2 1 0 2.062911 1.229230 0.487857 3 1 0 1.369348 1.224724 -1.185058 4 6 0 1.404134 -0.730134 -0.216905 5 1 0 1.371393 -1.223529 -1.184543 6 1 0 2.064343 -1.226319 0.488633 7 6 0 -0.265200 -1.388388 0.492094 8 1 0 -0.105685 -1.065388 1.520684 9 1 0 -0.218981 -2.467632 0.391856 10 6 0 -1.242403 -0.681154 -0.293341 11 1 0 -1.852885 -1.239538 -0.999367 12 6 0 -1.243280 0.679693 -0.293268 13 1 0 -1.854480 1.237371 -0.999232 14 6 0 -0.266963 1.388063 0.492219 15 1 0 -0.106940 1.065123 1.520740 16 1 0 -0.222044 2.467366 0.392100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086203 0.000000 3 H 1.086657 1.810993 0.000000 4 C 1.461936 2.183983 2.181741 0.000000 5 H 2.181751 3.048138 2.448253 1.086662 0.000000 6 H 2.183947 2.455549 3.048257 1.086214 1.810996 7 C 2.789582 3.503148 3.508980 1.929419 2.348773 8 H 2.920073 3.321869 3.839449 2.326191 3.086264 9 H 3.638503 4.345461 4.317747 2.454382 2.561663 10 C 3.000210 3.896786 3.353919 2.648093 2.814310 11 H 3.885844 4.862110 4.060770 3.388202 3.229632 12 C 2.648048 3.441373 2.813925 3.000374 3.354571 13 H 3.388124 4.190161 3.229204 3.886087 4.061604 14 C 1.929587 2.335286 2.348925 2.789656 3.509438 15 H 2.326375 2.408740 3.086460 2.919880 3.839525 16 H 2.454537 2.600610 2.562053 3.638591 4.318281 6 7 8 9 10 6 H 0.000000 7 C 2.335177 0.000000 8 H 2.408329 1.089849 0.000000 9 H 2.600729 1.084874 1.803712 0.000000 10 C 3.441403 1.439449 2.174959 2.169883 0.000000 11 H 4.190346 2.183428 3.071432 2.472521 1.087637 12 C 3.896745 2.418759 2.762219 3.379976 1.360848 13 H 4.862169 3.412401 3.835487 4.282176 2.133931 14 C 3.502855 2.776453 2.665178 3.857300 2.418729 15 H 3.321207 2.665122 2.130511 3.710430 2.762182 16 H 4.345134 3.857293 3.710471 4.934999 3.379962 11 12 13 14 15 11 H 0.000000 12 C 2.133926 0.000000 13 H 2.476909 1.087637 0.000000 14 C 3.412370 1.439436 2.183425 0.000000 15 H 3.835456 2.174960 3.071453 1.089841 0.000000 16 H 4.282168 2.169891 2.472558 1.084867 1.803708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4645271 4.0503299 2.5348745 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674428145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817291788061E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-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 -0.055848870 0.024694430 0.023964906 2 1 0.002365200 -0.001498465 -0.001642878 3 1 0.002276667 -0.001475259 -0.000365527 4 6 -0.055819114 -0.024760907 0.023952216 5 1 0.002276519 0.001481427 -0.000367186 6 1 0.002365468 0.001499295 -0.001645787 7 6 0.059504801 0.016369319 -0.017594986 8 1 -0.003473873 -0.001563451 0.001110045 9 1 0.001281292 0.000845628 -0.000864230 10 6 -0.003920281 0.010032093 -0.007434879 11 1 -0.002218989 -0.001086723 0.002845170 12 6 -0.003907478 -0.010040405 -0.007435317 13 1 -0.002220412 0.001083203 0.002845326 14 6 0.059525219 -0.016293884 -0.017609792 15 1 -0.003469627 0.001557771 0.001108756 16 1 0.001283476 -0.000844073 -0.000865838 ------------------------------------------------------------------- Cartesian Forces: Max 0.059525219 RMS 0.018977957 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 = 0.000014017 at pt 45 Maximum DWI gradient std dev = 0.003306931 at pt 35 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30639 # 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 1.386589 0.738779 -0.210058 2 1 0 2.070635 1.223917 0.482408 3 1 0 1.376615 1.219470 -1.186091 4 6 0 1.387568 -0.737131 -0.209747 5 1 0 1.378660 -1.218254 -1.185583 6 1 0 2.072065 -1.221005 0.483175 7 6 0 -0.247705 -1.383465 0.486678 8 1 0 -0.117172 -1.070717 1.524182 9 1 0 -0.214122 -2.464595 0.388628 10 6 0 -1.243371 -0.678524 -0.295422 11 1 0 -1.860800 -1.243498 -0.989096 12 6 0 -1.244245 0.677060 -0.295349 13 1 0 -1.862400 1.241319 -0.988960 14 6 0 -0.249461 1.383162 0.486798 15 1 0 -0.118414 1.070434 1.524234 16 1 0 -0.217177 2.464335 0.388867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087561 0.000000 3 H 1.088027 1.807090 0.000000 4 C 1.475910 2.188919 2.186699 0.000000 5 H 2.186708 3.037306 2.437725 1.088032 0.000000 6 H 2.188882 2.444923 3.037436 1.087572 1.807090 7 C 2.767720 3.489006 3.494545 1.891263 2.338549 8 H 2.922869 3.337235 3.849927 2.319921 3.098727 9 H 3.630744 4.339819 4.310744 2.430554 2.562900 10 C 2.988766 3.899607 3.355592 2.632986 2.821124 11 H 3.883536 4.869255 4.072576 3.378710 3.245511 12 C 2.632940 3.448534 2.820734 2.988930 3.356243 13 H 3.378633 4.199284 3.245082 3.883777 4.073405 14 C 1.891427 2.325558 2.338691 2.767793 3.494997 15 H 2.320086 2.429175 3.098901 2.922663 3.849991 16 H 2.430703 2.604125 2.563270 3.630830 4.311270 6 7 8 9 10 6 H 0.000000 7 C 2.325455 0.000000 8 H 2.428794 1.091451 0.000000 9 H 2.604247 1.086086 1.800494 0.000000 10 C 3.448567 1.449128 2.175569 2.171941 0.000000 11 H 4.199466 2.190793 3.063766 2.469969 1.087013 12 C 3.899573 2.418765 2.763280 3.376237 1.355584 13 H 4.869316 3.416758 3.834999 4.283500 2.133070 14 C 3.488722 2.766627 2.667432 3.849171 2.418734 15 H 3.336569 2.667369 2.141152 3.714187 2.763247 16 H 4.339499 3.849164 3.714234 4.928930 3.376224 11 12 13 14 15 11 H 0.000000 12 C 2.133066 0.000000 13 H 2.484818 1.087014 0.000000 14 C 3.416726 1.449113 2.190788 0.000000 15 H 3.834973 2.175574 3.063794 1.091443 0.000000 16 H 4.283492 2.171951 2.470006 1.086079 1.800492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809462 4.0931475 2.5515401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7266042588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000016 0.000000 0.000178 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712840885946E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 -0.058701499 0.023586220 0.025580077 2 1 0.002002547 -0.001655928 -0.001608298 3 1 0.001919774 -0.001634093 -0.000108139 4 6 -0.058671695 -0.023654982 0.025564577 5 1 0.001919386 0.001640014 -0.000109897 6 1 0.002001570 0.001656003 -0.001610668 7 6 0.061458072 0.017751638 -0.019808561 8 1 -0.003196968 -0.001573058 0.000751422 9 1 0.001545461 0.000937674 -0.001013196 10 6 -0.002713522 0.007930023 -0.006939598 11 1 -0.002346935 -0.001194205 0.003165629 12 6 -0.002704342 -0.007936976 -0.006939912 13 1 -0.002348561 0.001190437 0.003165759 14 6 0.061483043 -0.017674934 -0.019825111 15 1 -0.003193947 0.001567992 0.000750598 16 1 0.001547616 -0.000935825 -0.001014684 ------------------------------------------------------------------- Cartesian Forces: Max 0.061483043 RMS 0.019695329 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 = 0.000010196 at pt 45 Maximum DWI gradient std dev = 0.002478040 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56766 # 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 1.369788 0.745200 -0.202687 2 1 0 2.076804 1.218269 0.477303 3 1 0 1.382377 1.213866 -1.186209 4 6 0 1.370776 -0.743571 -0.202381 5 1 0 1.384420 -1.212631 -1.185707 6 1 0 2.078230 -1.215358 0.478063 7 6 0 -0.230271 -1.378332 0.480821 8 1 0 -0.127277 -1.075890 1.526328 9 1 0 -0.208517 -2.461355 0.384983 10 6 0 -1.243962 -0.676528 -0.297293 11 1 0 -1.868852 -1.247677 -0.978069 12 6 0 -1.244834 0.675063 -0.297220 13 1 0 -1.870458 1.245485 -0.977933 14 6 0 -0.232019 1.378050 0.480936 15 1 0 -0.128510 1.075591 1.526377 16 1 0 -0.211565 2.461102 0.385217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089061 0.000000 3 H 1.089552 1.802643 0.000000 4 C 1.488771 2.193003 2.190801 0.000000 5 H 2.190809 3.025603 2.426498 1.089557 0.000000 6 H 2.192965 2.433627 3.025746 1.089072 1.802640 7 C 2.745315 3.473463 3.478377 1.852845 2.326370 8 H 2.923536 3.349865 3.857446 2.311499 3.107902 9 H 3.621933 4.332534 4.301957 2.406230 2.561997 10 C 2.976903 3.900993 3.355804 2.617319 2.825788 11 H 3.880923 4.875162 4.083259 3.369125 3.260080 12 C 2.617271 3.453729 2.825394 2.977068 3.356453 13 H 3.369048 4.207057 3.259649 3.881162 4.084083 14 C 1.853005 2.314348 2.326501 2.745387 3.478822 15 H 2.311648 2.446288 3.108058 2.923322 3.857501 16 H 2.406372 2.605714 2.562348 3.622016 4.302474 6 7 8 9 10 6 H 0.000000 7 C 2.314248 0.000000 8 H 2.445929 1.093235 0.000000 9 H 2.605837 1.087473 1.796881 0.000000 10 C 3.453763 1.457930 2.175332 2.173305 0.000000 11 H 4.207235 2.197813 3.055258 2.467314 1.086349 12 C 3.900963 2.418908 2.764073 3.372903 1.351592 13 H 4.875224 3.420905 3.833900 4.284887 2.133050 14 C 3.473186 2.756382 2.669389 3.840676 2.418876 15 H 3.349195 2.669322 2.151481 3.717414 2.764042 16 H 4.332220 3.840669 3.717465 4.922458 3.372890 11 12 13 14 15 11 H 0.000000 12 C 2.133046 0.000000 13 H 2.493163 1.086350 0.000000 14 C 3.420872 1.457914 2.197807 0.000000 15 H 3.833878 2.175341 3.055293 1.093226 0.000000 16 H 4.284880 2.173316 2.467353 1.087466 1.796882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993731 4.1387548 2.5688956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9126496396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606517428726E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 -0.059565256 0.021715890 0.026349479 2 1 0.001549624 -0.001746145 -0.001490411 3 1 0.001475818 -0.001731689 0.000144257 4 6 -0.059535747 -0.021784219 0.026331565 5 1 0.001475088 0.001737147 0.000142418 6 1 0.001547893 0.001745492 -0.001492434 7 6 0.061343578 0.018436831 -0.021360540 8 1 -0.002787055 -0.001524892 0.000375532 9 1 0.001772005 0.000992040 -0.001144380 10 6 -0.001434852 0.006014745 -0.006257519 11 1 -0.002386274 -0.001256250 0.003404483 12 6 -0.001428718 -0.006020239 -0.006257748 13 1 -0.002388020 0.001252369 0.003404611 14 6 0.061372730 -0.018361705 -0.021378539 15 1 -0.002784977 0.001520587 0.000375022 16 1 0.001774163 -0.000989962 -0.001145796 ------------------------------------------------------------------- Cartesian Forces: Max 0.061372730 RMS 0.019788447 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= -0.0038922418 Current lowest Hessian eigenvalue = 0.0003092487 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007940 at pt 45 Maximum DWI gradient std dev = 0.001968977 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82893 # 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 1.352819 0.751083 -0.195129 2 1 0 2.081425 1.212351 0.472638 3 1 0 1.386632 1.207956 -1.185499 4 6 0 1.353814 -0.749473 -0.194828 5 1 0 1.388673 -1.206704 -1.185003 6 1 0 2.082844 -1.209443 0.473391 7 6 0 -0.212939 -1.373045 0.474558 8 1 0 -0.135970 -1.080896 1.527223 9 1 0 -0.202171 -2.457960 0.380889 10 6 0 -1.244198 -0.675021 -0.298973 11 1 0 -1.877003 -1.252044 -0.966247 12 6 0 -1.245068 0.673554 -0.298901 13 1 0 -1.878615 1.249839 -0.966110 14 6 0 -0.214678 1.372784 0.474668 15 1 0 -0.137197 1.080584 1.527271 16 1 0 -0.205212 2.457714 0.381119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090665 0.000000 3 H 1.091196 1.797825 0.000000 4 C 1.500557 2.196289 2.194091 0.000000 5 H 2.194098 3.013223 2.414662 1.091202 0.000000 6 H 2.196251 2.421794 3.013378 1.090676 1.797819 7 C 2.722498 3.456643 3.460634 1.814286 2.312352 8 H 2.922180 3.359758 3.862127 2.301034 3.113925 9 H 3.612166 4.323703 4.291481 2.381484 2.558992 10 C 2.964633 3.900939 3.354519 2.601165 2.828382 11 H 3.878001 4.879835 4.092798 3.359442 3.273309 12 C 2.601114 3.457041 2.827984 2.964799 3.355166 13 H 3.359365 4.213469 3.272878 3.878238 4.093616 14 C 1.814438 2.301702 2.312470 2.722567 3.461070 15 H 2.301169 2.460061 3.114065 2.921960 3.862175 16 H 2.381619 2.605381 2.559326 3.612247 4.291988 6 7 8 9 10 6 H 0.000000 7 C 2.301605 0.000000 8 H 2.459720 1.095161 0.000000 9 H 2.605503 1.089004 1.792977 0.000000 10 C 3.457075 1.465976 2.174373 2.174145 0.000000 11 H 4.213641 2.204467 3.045961 2.464564 1.085658 12 C 3.900912 2.419111 2.764584 3.369885 1.348575 13 H 4.879897 3.424839 3.832212 4.286332 2.133692 14 C 3.456372 2.745830 2.671070 3.831912 2.419078 15 H 3.359087 2.670999 2.161481 3.720175 2.764555 16 H 4.323396 3.831906 3.720230 4.915674 3.369873 11 12 13 14 15 11 H 0.000000 12 C 2.133687 0.000000 13 H 2.501883 1.085658 0.000000 14 C 3.424805 1.465959 2.204460 0.000000 15 H 3.832194 2.174386 3.046003 1.095151 0.000000 16 H 4.286325 2.174156 2.464603 1.088996 1.792980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197446 4.1870291 2.5868950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247556765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000069 0.000000 0.000206 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501273218637E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-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 -0.058707763 0.019406659 0.026357196 2 1 0.001075797 -0.001775315 -0.001314717 3 1 0.001012537 -0.001775468 0.000361638 4 6 -0.058678689 -0.019472279 0.026337336 5 1 0.001011459 0.001780364 0.000359736 6 1 0.001073673 0.001774038 -0.001316525 7 6 0.059535513 0.018437341 -0.022224483 8 1 -0.002316537 -0.001443237 0.000028113 9 1 0.001945414 0.001005583 -0.001254793 10 6 -0.000219538 0.004442559 -0.005501192 11 1 -0.002357551 -0.001277864 0.003570470 12 6 -0.000215672 -0.004446663 -0.005501368 13 1 -0.002359347 0.001273986 0.003570610 14 6 0.059568320 -0.018366090 -0.022243640 15 1 -0.002315187 0.001439753 0.000027781 16 1 0.001947572 -0.001003366 -0.001256162 ------------------------------------------------------------------- Cartesian Forces: Max 0.059568320 RMS 0.019354746 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 = 0.000006798 at pt 67 Maximum DWI gradient std dev = 0.001662026 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09022 # 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 1.335731 0.756451 -0.187406 2 1 0 2.084559 1.206207 0.468484 3 1 0 1.389439 1.201758 -1.184064 4 6 0 1.336735 -0.754860 -0.187111 5 1 0 1.391475 -1.200490 -1.183575 6 1 0 2.085971 -1.203304 0.469231 7 6 0 -0.195745 -1.367667 0.467919 8 1 0 -0.143285 -1.085770 1.526989 9 1 0 -0.195097 -2.454463 0.376299 10 6 0 -1.244099 -0.673877 -0.300485 11 1 0 -1.885255 -1.256583 -0.953544 12 6 0 -1.244969 0.672410 -0.300412 13 1 0 -1.886873 1.254364 -0.953406 14 6 0 -0.197474 1.367427 0.468023 15 1 0 -0.144509 1.085446 1.527036 16 1 0 -0.198130 2.454225 0.376523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092344 0.000000 3 H 1.092937 1.792798 0.000000 4 C 1.511312 2.198825 2.196599 0.000000 5 H 2.196606 3.000309 2.402248 1.092942 0.000000 6 H 2.198789 2.409512 3.000477 1.092355 1.792791 7 C 2.699398 3.438694 3.441483 1.775695 2.296661 8 H 2.918975 3.367029 3.864174 2.288690 3.117020 9 H 3.601551 4.313449 4.279421 2.356394 2.553991 10 C 2.951974 3.899487 3.351752 2.584592 2.829032 11 H 3.874793 4.883331 4.101244 3.349681 3.285273 12 C 2.584539 3.458597 2.828631 2.952140 3.352397 13 H 3.349604 4.218574 3.284843 3.875028 4.102055 14 C 1.775837 2.287721 2.296766 2.699463 3.441908 15 H 2.288812 2.470600 3.117145 2.918752 3.864216 16 H 2.356519 2.603205 2.554307 3.601628 4.279917 6 7 8 9 10 6 H 0.000000 7 C 2.287628 0.000000 8 H 2.470273 1.097200 0.000000 9 H 2.603326 1.090652 1.788881 0.000000 10 C 3.458630 1.473375 2.172811 2.174610 0.000000 11 H 4.218739 2.210733 3.035898 2.461713 1.084948 12 C 3.899462 2.419321 2.764832 3.367120 1.346287 13 H 4.883392 3.428575 3.829972 4.287846 2.134849 14 C 3.438427 2.735094 2.672549 3.822991 2.419287 15 H 3.366358 2.672474 2.171216 3.722595 2.764805 16 H 4.313146 3.822985 3.722652 4.908689 3.367108 11 12 13 14 15 11 H 0.000000 12 C 2.134844 0.000000 13 H 2.510947 1.084949 0.000000 14 C 3.428539 1.473359 2.210727 0.000000 15 H 3.829957 2.172827 3.035945 1.097190 0.000000 16 H 4.287839 2.174621 2.461754 1.090643 1.788885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419430 4.2378228 2.6054665 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616226668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000108 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399695673751E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-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 -0.056234733 0.016813914 0.025628214 2 1 0.000627678 -0.001749691 -0.001101660 3 1 0.000577134 -0.001772089 0.000527150 4 6 -0.056206278 -0.016874787 0.025606967 5 1 0.000575751 0.001776395 0.000525198 6 1 0.000625431 0.001747939 -0.001103339 7 6 0.056196688 0.017750400 -0.022366344 8 1 -0.001835608 -0.001346424 -0.000264266 9 1 0.002054124 0.000976039 -0.001342340 10 6 0.000857933 0.003218562 -0.004723889 11 1 -0.002275231 -0.001262437 0.003666349 12 6 0.000860288 -0.003221436 -0.004724043 13 1 -0.002277004 0.001258659 0.003666517 14 6 0.056232377 -0.017685020 -0.022386311 15 1 -0.001834808 0.001343749 -0.000264524 16 1 0.002056258 -0.000973774 -0.001343678 ------------------------------------------------------------------- Cartesian Forces: Max 0.056234733 RMS 0.018427465 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 = 0.000006511 at pt 29 Maximum DWI gradient std dev = 0.001490067 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35151 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318571 0.761315 -0.179529 2 1 0 2.086299 1.199852 0.464896 3 1 0 1.390894 1.195248 -1.182011 4 6 0 1.319584 -0.759742 -0.179241 5 1 0 1.392925 -1.193965 -1.181530 6 1 0 2.087702 -1.196955 0.465637 7 6 0 -0.178727 -1.362266 0.460925 8 1 0 -0.149304 -1.090593 1.525749 9 1 0 -0.187295 -2.450930 0.371129 10 6 0 -1.243680 -0.673001 -0.301846 11 1 0 -1.893654 -1.261297 -0.939804 12 6 0 -1.244549 0.671532 -0.301774 13 1 0 -1.895279 1.259065 -0.939666 14 6 0 -0.180444 1.362046 0.461023 15 1 0 -0.150525 1.090261 1.525795 16 1 0 -0.190320 2.450700 0.371349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094077 0.000000 3 H 1.094760 1.787711 0.000000 4 C 1.521058 2.200630 2.198322 0.000000 5 H 2.198329 2.986945 2.389214 1.094765 0.000000 6 H 2.200596 2.396808 2.987126 1.094088 1.787703 7 C 2.676131 3.419767 3.421086 1.737177 2.279489 8 H 2.914137 3.371864 3.863838 2.274662 3.117453 9 H 3.590177 4.301886 4.265857 2.331031 2.547117 10 C 2.938937 3.896694 3.347540 2.567660 2.827885 11 H 3.871352 4.885741 4.108715 3.339897 3.296144 12 C 2.567603 3.458533 2.827482 2.939105 3.348181 13 H 3.339819 4.222471 3.295716 3.871585 4.109518 14 C 1.737305 2.272541 2.279580 2.676193 3.421499 15 H 2.274770 2.478084 3.117565 2.913912 3.863875 16 H 2.331146 2.599301 2.547415 3.590251 4.266342 6 7 8 9 10 6 H 0.000000 7 C 2.272454 0.000000 8 H 2.477770 1.099328 0.000000 9 H 2.599422 1.092394 1.784687 0.000000 10 C 3.458564 1.480214 2.170748 2.174828 0.000000 11 H 4.222630 2.216577 3.025037 2.458746 1.084228 12 C 3.896673 2.419509 2.764866 3.364573 1.344533 13 H 4.885800 3.432140 3.827217 4.289458 2.136416 14 C 3.419502 2.724313 2.673957 3.814041 2.419474 15 H 3.371194 2.673880 2.180854 3.724867 2.764842 16 H 4.301588 3.814036 3.724927 4.901631 3.364560 11 12 13 14 15 11 H 0.000000 12 C 2.136411 0.000000 13 H 2.520363 1.084228 0.000000 14 C 3.432103 1.480198 2.216572 0.000000 15 H 3.827206 2.170767 3.025088 1.099319 0.000000 16 H 4.289451 2.174840 2.458788 1.092386 1.784692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658254 4.2909957 2.6245221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217966361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304303771619E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052136813 0.013997655 0.024145558 2 1 0.000237128 -0.001673704 -0.000867045 3 1 0.000202751 -0.001725658 0.000631639 4 6 -0.052109426 -0.014051893 0.024123635 5 1 0.000201129 0.001729403 0.000629662 6 1 0.000234957 0.001671658 -0.000868651 7 6 0.051354487 0.016353176 -0.021738216 8 1 -0.001379415 -0.001248244 -0.000486392 9 1 0.002088620 0.000901190 -0.001405261 10 6 0.001750525 0.002289998 -0.003945739 11 1 -0.002148943 -0.001210988 0.003689117 12 6 0.001752052 -0.002291867 -0.003945897 13 1 -0.002150617 0.001207401 0.003689322 14 6 0.051391900 -0.016295474 -0.021758512 15 1 -0.001379023 0.001246318 -0.000486652 16 1 0.002090687 -0.000898970 -0.001406568 ------------------------------------------------------------------- Cartesian Forces: Max 0.052136813 RMS 0.017000161 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001432093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61281 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301383 0.765660 -0.171503 2 1 0 2.086746 1.193263 0.461930 3 1 0 1.391114 1.188355 -1.179439 4 6 0 1.302406 -0.764105 -0.171223 5 1 0 1.393137 -1.187058 -1.178966 6 1 0 2.088141 -1.190375 0.462665 7 6 0 -0.161927 -1.356930 0.453580 8 1 0 -0.154141 -1.095520 1.523609 9 1 0 -0.178730 -2.447439 0.365228 10 6 0 -1.242944 -0.672318 -0.303074 11 1 0 -1.902320 -1.266212 -0.924757 12 6 0 -1.243813 0.670849 -0.303002 13 1 0 -1.903951 1.263965 -0.924618 14 6 0 -0.163631 1.356728 0.453671 15 1 0 -0.155361 1.095181 1.523654 16 1 0 -0.181747 2.447218 0.365443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095846 0.000000 3 H 1.096657 1.782701 0.000000 4 C 1.529766 2.201673 2.199198 0.000000 5 H 2.199206 2.973140 2.375414 1.096662 0.000000 6 H 2.201643 2.383639 2.973333 1.095856 1.782693 7 C 2.652809 3.400013 3.399583 1.698850 2.261037 8 H 2.907911 3.374502 3.861394 2.259163 3.115503 9 H 3.578103 4.289108 4.250812 2.305462 2.538477 10 C 2.925525 3.892617 3.341913 2.550415 2.825079 11 H 3.867765 4.887184 4.115394 3.330194 3.306195 12 C 2.550354 3.456973 2.824676 2.925695 3.342550 13 H 3.330114 4.225303 3.305768 3.867997 4.116187 14 C 1.698962 2.256322 2.261112 2.652865 3.399982 15 H 2.259258 2.482725 3.115602 2.907686 3.861426 16 H 2.305563 2.593795 2.538757 3.578172 4.251284 6 7 8 9 10 6 H 0.000000 7 C 2.256242 0.000000 8 H 2.482423 1.101525 0.000000 9 H 2.593917 1.094211 1.780487 0.000000 10 C 3.457003 1.486545 2.168263 2.174910 0.000000 11 H 4.225455 2.221938 3.013264 2.455631 1.083502 12 C 3.892597 2.419665 2.764769 3.362239 1.343168 13 H 4.887242 3.435574 3.823980 4.291225 2.138326 14 C 3.399749 2.713658 2.675514 3.805225 2.419629 15 H 3.373835 2.675434 2.190701 3.727285 2.764747 16 H 4.288814 3.805221 3.727345 4.894658 3.362226 11 12 13 14 15 11 H 0.000000 12 C 2.138322 0.000000 13 H 2.530178 1.083502 0.000000 14 C 3.435537 1.486531 2.221936 0.000000 15 H 3.823972 2.168284 3.013319 1.101517 0.000000 16 H 4.291218 2.174923 2.455674 1.094204 1.780492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912370 4.3464346 2.6439550 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038276465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000179 0.000000 0.000292 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217726317572E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.25D-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 -0.046322411 0.010970358 0.021862576 2 1 -0.000073053 -0.001548594 -0.000622955 3 1 -0.000086303 -0.001636201 0.000670338 4 6 -0.046297021 -0.011016182 0.021840917 5 1 -0.000088087 0.001639440 0.000668374 6 1 -0.000075007 0.001546452 -0.000624511 7 6 0.044952072 0.014203116 -0.020277909 8 1 -0.000973230 -0.001159334 -0.000629130 9 1 0.002039267 0.000778499 -0.001441564 10 6 0.002417272 0.001590287 -0.003167165 11 1 -0.001984045 -0.001121096 0.003629104 12 6 0.002418542 -0.001591421 -0.003167355 13 1 -0.001985536 0.001117779 0.003629353 14 6 0.044989477 -0.014154752 -0.020297811 15 1 -0.000973137 0.001158060 -0.000629430 16 1 0.002041199 -0.000776410 -0.001442832 ------------------------------------------------------------------- Cartesian Forces: Max 0.046322411 RMS 0.015041865 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509866 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87410 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284227 0.769428 -0.163318 2 1 0 2.086000 1.186374 0.459670 3 1 0 1.390228 1.180936 -1.176435 4 6 0 1.285259 -0.767889 -0.163046 5 1 0 1.392243 -1.179624 -1.175972 6 1 0 2.087386 -1.183496 0.460397 7 6 0 -0.145415 -1.351787 0.445858 8 1 0 -0.157944 -1.100830 1.520646 9 1 0 -0.169299 -2.444106 0.358307 10 6 0 -1.241878 -0.671775 -0.304175 11 1 0 -1.911483 -1.271378 -0.907926 12 6 0 -1.242746 0.670306 -0.304102 13 1 0 -1.913121 1.269115 -0.907786 14 6 0 -0.147105 1.351602 0.445941 15 1 0 -0.159164 1.100486 1.520689 16 1 0 -0.172307 2.443895 0.358515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097633 0.000000 3 H 1.098627 1.777911 0.000000 4 C 1.537317 2.201842 2.199067 0.000000 5 H 2.199077 2.958812 2.360561 1.098631 0.000000 6 H 2.201816 2.369870 2.959018 1.097642 1.777904 7 C 2.629548 3.379595 3.377087 1.660882 2.241509 8 H 2.900596 3.375242 3.857141 2.242433 3.111436 9 H 3.565338 4.275165 4.234205 2.279748 2.528110 10 C 2.911720 3.887281 3.334870 2.532899 2.820732 11 H 3.864180 4.887815 4.121557 3.320769 3.315851 12 C 2.532832 3.454015 2.820329 2.911891 3.335500 13 H 3.320686 4.227263 3.315428 3.864409 4.122339 14 C 1.660974 2.239251 2.241567 2.629596 3.377469 15 H 2.242512 2.484734 3.111522 2.900371 3.857168 16 H 2.279834 2.586801 2.528370 3.565401 4.234661 6 7 8 9 10 6 H 0.000000 7 C 2.239181 0.000000 8 H 2.484445 1.103769 0.000000 9 H 2.586926 1.096083 1.776387 0.000000 10 C 3.454045 1.492379 2.165403 2.174963 0.000000 11 H 4.227409 2.226700 3.000325 2.452314 1.082779 12 C 3.887264 2.419801 2.764675 3.360155 1.342082 13 H 4.887871 3.438933 3.820284 4.293241 2.140554 14 C 3.379331 2.703389 2.677598 3.796785 2.419764 15 H 3.374579 2.677517 2.201317 3.730332 2.764654 16 H 4.274875 3.796782 3.730393 4.888002 3.360140 11 12 13 14 15 11 H 0.000000 12 C 2.140549 0.000000 13 H 2.540493 1.082778 0.000000 14 C 3.438896 1.492367 2.226700 0.000000 15 H 3.820279 2.165426 3.000382 1.103761 0.000000 16 H 4.293234 2.174975 2.452358 1.096076 1.776392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179979 4.4040576 2.6636150 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061858356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000216 0.000000 0.000339 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142800816263E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-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 -0.038648900 0.007737934 0.018715270 2 1 -0.000284988 -0.001370776 -0.000378970 3 1 -0.000270012 -0.001497672 0.000641246 4 6 -0.038627135 -0.007773719 0.018695153 5 1 -0.000271883 0.001500472 0.000639365 6 1 -0.000286632 0.001368749 -0.000380477 7 6 0.036894421 0.011245030 -0.017914217 8 1 -0.000636207 -0.001088410 -0.000686565 9 1 0.001893579 0.000605281 -0.001448262 10 6 0.002805846 0.001056442 -0.002373624 11 1 -0.001781201 -0.000985119 0.003466844 12 6 0.002807325 -0.001057178 -0.002373870 13 1 -0.001782413 0.000982155 0.003467131 14 6 0.036929260 -0.011207447 -0.017932650 15 1 -0.000636338 0.001087665 -0.000686911 16 1 0.001895277 -0.000603405 -0.001449464 ------------------------------------------------------------------- Cartesian Forces: Max 0.038648900 RMS 0.012510720 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814358 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13539 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267214 0.772465 -0.154937 2 1 0 2.084139 1.179053 0.458286 3 1 0 1.388399 1.172723 -1.173069 4 6 0 1.268256 -0.770942 -0.154674 5 1 0 1.390403 -1.171396 -1.172616 6 1 0 2.085516 -1.176185 0.459005 7 6 0 -0.129326 -1.347079 0.437672 8 1 0 -0.160915 -1.107093 1.516887 9 1 0 -0.158776 -2.441141 0.349755 10 6 0 -1.240440 -0.671335 -0.305131 11 1 0 -1.921619 -1.276868 -0.888409 12 6 0 -1.241307 0.669866 -0.305058 13 1 0 -1.923263 1.274589 -0.888267 14 6 0 -0.131000 1.346910 0.437746 15 1 0 -0.162136 1.106747 1.516928 16 1 0 -0.161775 2.440940 0.349956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099419 0.000000 3 H 1.100675 1.773532 0.000000 4 C 1.543408 2.200879 2.197589 0.000000 5 H 2.197599 2.943760 2.344120 1.100677 0.000000 6 H 2.200859 2.355239 2.943978 1.099427 1.773526 7 C 2.606526 3.358749 3.353711 1.623589 2.221141 8 H 2.892626 3.374517 3.851467 2.224779 3.105502 9 H 3.551820 4.260076 4.215774 2.253981 2.515913 10 C 2.897489 3.880666 3.326358 2.515176 2.814947 11 H 3.860881 4.887866 4.127680 3.312043 3.325866 12 C 2.515102 3.449718 2.814544 2.897662 3.326980 13 H 3.311955 4.228665 3.325446 3.861107 4.128448 14 C 1.623657 2.221584 2.221179 2.606564 3.354072 15 H 2.224841 2.484291 3.105575 2.892402 3.851488 16 H 2.254048 2.578415 2.516151 3.551876 4.216213 6 7 8 9 10 6 H 0.000000 7 C 2.221528 0.000000 8 H 2.484017 1.106027 0.000000 9 H 2.578545 1.097983 1.772536 0.000000 10 C 3.449748 1.497651 2.162176 2.175105 0.000000 11 H 4.228805 2.230635 2.985691 2.448713 1.082076 12 C 3.880650 2.419962 2.764835 3.358424 1.341201 13 H 4.887919 3.442306 3.816156 4.295668 2.143109 14 C 3.358482 2.693990 2.680965 3.789174 2.419925 15 H 3.373858 2.680883 2.213840 3.734944 2.764816 16 H 4.259789 3.789173 3.735005 4.882081 3.358409 11 12 13 14 15 11 H 0.000000 12 C 2.143104 0.000000 13 H 2.551458 1.082076 0.000000 14 C 3.442269 1.497641 2.230639 0.000000 15 H 3.816156 2.162200 2.985749 1.106021 0.000000 16 H 4.295660 2.175117 2.448757 1.097977 1.772539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458160 4.4637741 2.6832133 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5265121488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000262 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825685125423E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-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 -0.028979080 0.004361527 0.014645890 2 1 -0.000382828 -0.001129285 -0.000144153 3 1 -0.000327843 -0.001294230 0.000545589 4 6 -0.028963411 -0.004385942 0.014629019 5 1 -0.000329722 0.001296643 0.000543903 6 1 -0.000384119 0.001127586 -0.000145583 7 6 0.027124718 0.007435611 -0.014586445 8 1 -0.000383967 -0.001043306 -0.000655149 9 1 0.001632009 0.000380304 -0.001419811 10 6 0.002828521 0.000633526 -0.001532718 11 1 -0.001533190 -0.000786226 0.003165235 12 6 0.002830544 -0.000634283 -0.001533045 13 1 -0.001534009 0.000783703 0.003165535 14 6 0.027153347 -0.007409853 -0.014601864 15 1 -0.000384299 0.001042944 -0.000655504 16 1 0.001633329 -0.000378719 -0.001420898 ------------------------------------------------------------------- Cartesian Forces: Max 0.028979080 RMS 0.009378819 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626672 at pt 73 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39662 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250679 0.774409 -0.146272 2 1 0 2.081215 1.171088 0.458235 3 1 0 1.385967 1.163219 -1.169365 4 6 0 1.251729 -0.772899 -0.146019 5 1 0 1.387956 -1.161874 -1.168925 6 1 0 2.082582 -1.168232 0.458943 7 6 0 -0.114017 -1.343411 0.428766 8 1 0 -0.163409 -1.115752 1.512240 9 1 0 -0.146700 -2.439045 0.338036 10 6 0 -1.238555 -0.670975 -0.305836 11 1 0 -1.933834 -1.282734 -0.864302 12 6 0 -1.239420 0.669505 -0.305764 13 1 0 -1.935484 1.280435 -0.864158 14 6 0 -0.115674 1.343256 0.428831 15 1 0 -0.164634 1.115403 1.512279 16 1 0 -0.149690 2.438855 0.338229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101169 0.000000 3 H 1.102813 1.769892 0.000000 4 C 1.547308 2.198240 2.194040 0.000000 5 H 2.194051 2.927622 2.325094 1.102813 0.000000 6 H 2.198227 2.339321 2.927854 1.101175 1.769887 7 C 2.584226 3.338056 3.329740 1.587805 2.200340 8 H 2.884964 3.373263 3.845164 2.206805 3.097984 9 H 3.537444 4.243950 4.194953 2.228442 2.501452 10 C 2.882860 3.872709 3.316333 2.497487 2.807928 11 H 3.858566 4.887839 4.134831 3.305098 3.337917 12 C 2.497406 3.444111 2.807529 2.883031 3.316941 13 H 3.305005 4.230195 3.337503 3.858786 4.135578 14 C 1.587844 2.203821 2.200356 2.584251 3.330075 15 H 2.206848 2.481521 3.098042 2.884739 3.845176 16 H 2.228487 2.568768 2.501665 3.537490 4.195368 6 7 8 9 10 6 H 0.000000 7 C 2.203780 0.000000 8 H 2.481263 1.108235 0.000000 9 H 2.568907 1.099870 1.769220 0.000000 10 C 3.444141 1.502130 2.158510 2.175497 0.000000 11 H 4.230330 2.233258 2.968205 2.444692 1.081456 12 C 3.872694 2.420310 2.765878 3.357320 1.340480 13 H 4.887886 3.445862 3.811723 4.298785 2.146028 14 C 3.337785 2.686668 2.687522 3.783517 2.420274 15 H 3.372609 2.687439 2.231156 3.743430 2.765862 16 H 4.243665 3.783518 3.743491 4.877901 3.357304 11 12 13 14 15 11 H 0.000000 12 C 2.146023 0.000000 13 H 2.563170 1.081455 0.000000 14 C 3.445827 1.502124 2.233266 0.000000 15 H 3.811728 2.158534 2.968265 1.108229 0.000000 16 H 4.298776 2.175509 2.444735 1.099865 1.769221 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738356 4.5251527 2.7019029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575413608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000334 0.000000 0.000500 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400058175458E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017374742 0.001119080 0.009684038 2 1 -0.000351861 -0.000801773 0.000068950 3 1 -0.000232447 -0.000992251 0.000393192 4 6 -0.017368172 -0.001131414 0.009672478 5 1 -0.000234241 0.000994269 0.000391879 6 1 -0.000352797 0.000800591 0.000067668 7 6 0.015857063 0.002841395 -0.010321600 8 1 -0.000228502 -0.001030508 -0.000537599 9 1 0.001220833 0.000111536 -0.001343835 10 6 0.002310121 0.000274237 -0.000580392 11 1 -0.001212529 -0.000489057 0.002650202 12 6 0.002312798 -0.000275575 -0.000580839 13 1 -0.001212815 0.000487089 0.002650456 14 6 0.015874796 -0.002827662 -0.010331997 15 1 -0.000229079 0.001030368 -0.000537881 16 1 0.001221574 -0.000110325 -0.001344720 ------------------------------------------------------------------- Cartesian Forces: Max 0.017374742 RMS 0.005716482 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005016095 at pt 49 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 = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65756 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236309 0.774393 -0.137212 2 1 0 2.077357 1.162512 0.461156 3 1 0 1.384589 1.151753 -1.165135 4 6 0 1.237361 -0.772890 -0.136970 5 1 0 1.386553 -1.150381 -1.164711 6 1 0 2.078712 -1.159668 0.461846 7 6 0 -0.100949 -1.342978 0.418353 8 1 0 -0.166364 -1.131873 1.506275 9 1 0 -0.132535 -2.439581 0.318059 10 6 0 -1.236306 -0.670705 -0.305655 11 1 0 -1.951178 -1.288334 -0.831412 12 6 0 -1.237168 0.669232 -0.305584 13 1 0 -1.952829 1.286008 -0.831265 14 6 0 -0.102591 1.342834 0.418409 15 1 0 -0.167601 1.131522 1.506311 16 1 0 -0.135520 2.439406 0.318241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102743 0.000000 3 H 1.104995 1.767729 0.000000 4 C 1.547283 2.192973 2.187019 0.000000 5 H 2.187026 2.910348 2.302134 1.104993 0.000000 6 H 2.192967 2.322181 2.910592 1.102746 1.767727 7 C 2.565184 3.320290 3.307256 1.557067 2.180791 8 H 2.881386 3.375019 3.841462 2.190791 3.089670 9 H 3.522873 4.228377 4.171236 2.204886 2.483601 10 C 2.868886 3.863812 3.305927 2.481517 2.801331 11 H 3.859641 4.889424 4.146412 3.303742 3.357166 12 C 2.481430 3.437628 2.800939 2.869049 3.306509 13 H 3.303644 4.234147 3.356762 3.859847 4.147125 14 C 1.557078 2.187811 2.180786 2.565191 3.307558 15 H 2.190815 2.476518 3.089713 2.881159 3.841462 16 H 2.204908 2.558848 2.483784 3.522906 4.171621 6 7 8 9 10 6 H 0.000000 7 C 2.187788 0.000000 8 H 2.476282 1.110143 0.000000 9 H 2.558997 1.101633 1.767231 0.000000 10 C 3.437658 1.505050 2.154192 2.176294 0.000000 11 H 4.234275 2.233439 2.945306 2.440106 1.081170 12 C 3.863792 2.421584 2.770096 3.357658 1.339938 13 H 4.889458 3.450011 3.808110 4.302840 2.149046 14 C 3.320014 2.685812 2.704014 3.783864 2.421553 15 H 3.374372 2.703932 2.263395 3.763768 2.770086 16 H 4.228095 3.783867 3.763829 4.878988 3.357643 11 12 13 14 15 11 H 0.000000 12 C 2.149040 0.000000 13 H 2.574343 1.081168 0.000000 14 C 3.449981 1.505047 2.233449 0.000000 15 H 3.808123 2.154217 2.945364 1.110140 0.000000 16 H 4.302832 2.176304 2.440144 1.101630 1.767230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973812 4.5840820 2.7155536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561390657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000474 0.000000 0.000618 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165393728506E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-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 -0.005261238 -0.000925057 0.004425067 2 1 -0.000193625 -0.000368583 0.000234879 3 1 0.000045226 -0.000539892 0.000228636 4 6 -0.005264503 0.000923620 0.004420140 5 1 0.000043703 0.000541373 0.000227919 6 1 -0.000194231 0.000367987 0.000233891 7 6 0.004770027 -0.001784562 -0.005691122 8 1 -0.000158150 -0.001036916 -0.000374603 9 1 0.000623400 -0.000132010 -0.001187321 10 6 0.000905161 -0.000047313 0.000585069 11 1 -0.000730933 -0.000038232 0.001785261 12 6 0.000908048 0.000044702 0.000584427 13 1 -0.000730556 0.000037009 0.001785327 14 6 0.004773372 0.001788305 -0.005694990 15 1 -0.000159074 0.001036847 -0.000374722 16 1 0.000623373 0.000132725 -0.001187857 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694990 RMS 0.002189020 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 = 0.000006307 at pt 33 Maximum DWI gradient std dev = 0.014481554 at pt 37 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 = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91549 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231535 0.772651 -0.129244 2 1 0 2.073923 1.156916 0.471182 3 1 0 1.392071 1.142248 -1.159633 4 6 0 1.232576 -0.771145 -0.129011 5 1 0 1.393995 -1.140836 -1.159226 6 1 0 2.075264 -1.154086 0.471844 7 6 0 -0.095424 -1.351063 0.405994 8 1 0 -0.170518 -1.165582 1.498671 9 1 0 -0.121464 -2.446586 0.281261 10 6 0 -1.236058 -0.670581 -0.301898 11 1 0 -1.973962 -1.288632 -0.794850 12 6 0 -1.236912 0.669099 -0.301829 13 1 0 -1.975601 1.286269 -0.794706 14 6 0 -0.097069 1.350923 0.406044 15 1 0 -0.171791 1.165228 1.498707 16 1 0 -0.124460 2.446425 0.281432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103535 0.000000 3 H 1.106380 1.767681 0.000000 4 C 1.543796 2.187582 2.179150 0.000000 5 H 2.179149 2.898309 2.283085 1.106377 0.000000 6 H 2.187579 2.311003 2.898555 1.103537 1.767680 7 C 2.560754 3.316666 3.298549 1.544706 2.170824 8 H 2.893546 3.389284 3.851538 2.184858 3.084271 9 H 3.516050 4.223863 4.152914 2.192909 2.465076 10 C 2.863869 3.859194 3.305922 2.476723 2.805945 11 H 3.868738 4.895806 4.168024 3.315572 3.390833 12 C 2.476639 3.434697 2.805575 2.864007 3.306458 13 H 3.315474 4.244745 3.390447 3.868915 4.168680 14 C 1.544706 2.180616 2.170812 2.560744 3.298818 15 H 2.184872 2.469637 3.084310 2.893312 3.851522 16 H 2.192920 2.555725 2.465241 3.516073 4.153269 6 7 8 9 10 6 H 0.000000 7 C 2.180601 0.000000 8 H 2.469421 1.110849 0.000000 9 H 2.555873 1.102909 1.767898 0.000000 10 C 3.434721 1.505062 2.149989 2.176371 0.000000 11 H 4.244861 2.230432 2.920238 2.435287 1.081430 12 C 3.859156 2.425915 2.782994 3.360315 1.339680 13 H 4.895814 3.454311 3.811755 4.304619 2.149197 14 C 3.316387 2.701986 2.744454 3.799637 2.425893 15 H 3.388646 2.744372 2.330811 3.811812 2.782992 16 H 4.223591 3.799641 3.811875 4.893012 3.360305 11 12 13 14 15 11 H 0.000000 12 C 2.149192 0.000000 13 H 2.574902 1.081429 0.000000 14 C 3.454291 1.505061 2.230441 0.000000 15 H 3.811779 2.150014 2.920296 1.110846 0.000000 16 H 4.304614 2.176380 2.435315 1.102907 1.767898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963592 4.6134389 2.7083347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163516215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000491 0.000000 0.000343 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586673503705E-03 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-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 0.000130069 -0.000305218 0.001844854 2 1 -0.000075757 -0.000070468 0.000304460 3 1 0.000302072 -0.000149278 0.000178026 4 6 0.000126101 0.000307512 0.001842693 5 1 0.000301103 0.000150211 0.000177681 6 1 -0.000076059 0.000070126 0.000303811 7 6 0.000440022 -0.003138627 -0.003414338 8 1 -0.000068209 -0.000932888 -0.000337014 9 1 0.000154851 -0.000054989 -0.000940185 10 6 -0.000619721 -0.000148504 0.001531536 11 1 -0.000259867 0.000239663 0.000835419 12 6 -0.000617766 0.000145314 0.001530580 13 1 -0.000259304 -0.000240153 0.000835191 14 6 0.000437182 0.003139208 -0.003415272 15 1 -0.000069337 0.000932876 -0.000337052 16 1 0.000154617 0.000055218 -0.000940390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415272 RMS 0.001135323 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 = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029661703 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 = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16585 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233345 0.772153 -0.123102 2 1 0 2.070911 1.154757 0.485775 3 1 0 1.407843 1.138326 -1.152893 4 6 0 1.234374 -0.770639 -0.122877 5 1 0 1.409730 -1.136874 -1.152497 6 1 0 2.072238 -1.151942 0.486409 7 6 0 -0.094200 -1.361868 0.393557 8 1 0 -0.172645 -1.203970 1.490309 9 1 0 -0.117084 -2.454559 0.240582 10 6 0 -1.238866 -0.670469 -0.295289 11 1 0 -1.991522 -1.284700 -0.770754 12 6 0 -1.239714 0.668978 -0.295225 13 1 0 -1.993145 1.282307 -0.770621 14 6 0 -0.095856 1.361730 0.393603 15 1 0 -0.173965 1.203616 1.490345 16 1 0 -0.120097 2.454407 0.240746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103917 0.000000 3 H 1.106797 1.767812 0.000000 4 C 1.542793 2.185727 2.176045 0.000000 5 H 2.176041 2.893557 2.275201 1.106795 0.000000 6 H 2.185723 2.306699 2.893796 1.103919 1.767811 7 C 2.565806 3.321086 3.301304 1.543167 2.168573 8 H 2.912897 3.406791 3.869212 2.183998 3.081044 9 H 3.516760 4.227837 4.144393 2.189550 2.451147 10 C 2.867515 3.859552 3.318478 2.481266 2.822659 11 H 3.879416 4.902364 4.191988 3.330227 3.425799 12 C 2.481188 3.436012 2.822311 2.867632 3.318971 13 H 3.330132 4.255743 3.425432 3.879567 4.192592 14 C 1.543166 2.178580 2.168563 2.565787 3.301551 15 H 2.184009 2.459882 3.081085 2.912660 3.869186 16 H 2.189559 2.559227 2.451306 3.516780 4.144732 6 7 8 9 10 6 H 0.000000 7 C 2.178565 0.000000 8 H 2.459679 1.110833 0.000000 9 H 2.559370 1.103585 1.768863 0.000000 10 C 3.436027 1.504261 2.147047 2.174519 0.000000 11 H 4.255847 2.227421 2.902970 2.429998 1.081590 12 C 3.859498 2.431245 2.799053 3.362123 1.339447 13 H 4.902350 3.457306 3.821989 4.301896 2.146675 14 C 3.320812 2.723599 2.791322 3.819415 2.431230 15 H 3.406166 2.791239 2.407586 3.866185 2.799053 16 H 4.227581 3.819421 3.866251 4.908968 3.362117 11 12 13 14 15 11 H 0.000000 12 C 2.146671 0.000000 13 H 2.567007 1.081589 0.000000 14 C 3.457292 1.504261 2.227428 0.000000 15 H 3.822015 2.147072 2.903029 1.110830 0.000000 16 H 4.301893 2.174527 2.430019 1.103583 1.768864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809668 4.6164582 2.6886802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092954018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= -0.000105 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139024588634E-03 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515978 0.000002970 0.001322662 2 1 -0.000087151 -0.000042757 0.000275824 3 1 0.000315701 -0.000064441 0.000180706 4 6 0.000513795 -0.000001280 0.001320825 5 1 0.000315068 0.000065141 0.000180390 6 1 -0.000087276 0.000042424 0.000275333 7 6 0.000193453 -0.002408084 -0.002748442 8 1 -0.000013274 -0.000741686 -0.000326766 9 1 0.000065589 0.000061942 -0.000736545 10 6 -0.000770358 -0.000064641 0.001578125 11 1 -0.000217330 0.000129269 0.000456887 12 6 -0.000769196 0.000062388 0.001576950 13 1 -0.000217033 -0.000129623 0.000456613 14 6 0.000190771 0.002408490 -0.002749116 15 1 -0.000014290 0.000741712 -0.000326782 16 1 0.000065553 -0.000061825 -0.000736665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749116 RMS 0.000917239 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025184753 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 = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42648 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236102 0.771962 -0.117067 2 1 0 2.067227 1.152705 0.502400 3 1 0 1.426501 1.135771 -1.145115 4 6 0 1.237122 -0.770441 -0.116851 5 1 0 1.428357 -1.134279 -1.144732 6 1 0 2.068544 -1.149905 0.503005 7 6 0 -0.093209 -1.372138 0.380515 8 1 0 -0.173652 -1.242516 1.480847 9 1 0 -0.113818 -2.461064 0.198982 10 6 0 -1.242685 -0.670322 -0.287841 11 1 0 -2.007757 -1.280822 -0.749217 12 6 0 -1.243527 0.668821 -0.287783 13 1 0 -2.009367 1.278403 -0.749098 14 6 0 -0.094877 1.372003 0.380559 15 1 0 -0.175026 1.242161 1.480883 16 1 0 -0.116846 2.460920 0.199141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104298 0.000000 3 H 1.107019 1.767802 0.000000 4 C 1.542404 2.184271 2.174128 0.000000 5 H 2.174123 2.889895 2.270050 1.107017 0.000000 6 H 2.184267 2.302611 2.890127 1.104300 1.767801 7 C 2.571346 3.325233 3.305552 1.542463 2.167514 8 H 2.932380 3.422861 3.887469 2.183065 3.077630 9 H 3.517759 4.231826 4.137197 2.187006 2.438079 10 C 2.872931 3.860496 3.334883 2.487710 2.843235 11 H 3.890522 4.908574 4.217913 3.345088 3.461905 12 C 2.487638 3.437968 2.842906 2.873032 3.335341 13 H 3.344998 4.266223 3.461555 3.890653 4.218472 14 C 1.542460 2.176609 2.167505 2.571323 3.305783 15 H 2.183074 2.448087 3.077674 2.932146 3.887436 16 H 2.187014 2.563896 2.438230 3.517779 4.137523 6 7 8 9 10 6 H 0.000000 7 C 2.176595 0.000000 8 H 2.447896 1.110857 0.000000 9 H 2.564035 1.104146 1.769637 0.000000 10 C 3.437976 1.503510 2.144410 2.172117 0.000000 11 H 4.266314 2.224889 2.887662 2.424676 1.082088 12 C 3.860431 2.436262 2.815296 3.362939 1.339144 13 H 4.908544 3.460211 3.833736 4.298322 2.144316 14 C 3.324967 2.744142 2.837701 3.837412 2.436250 15 H 3.422256 2.837617 2.484678 3.919298 2.815293 16 H 4.231586 3.837420 3.919366 4.921984 3.362936 11 12 13 14 15 11 H 0.000000 12 C 2.144313 0.000000 13 H 2.559226 1.082087 0.000000 14 C 3.460200 1.503510 2.224894 0.000000 15 H 3.833758 2.144433 2.887721 1.110854 0.000000 16 H 4.298321 2.172124 2.424693 1.104144 1.769638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664636 4.6144236 2.6679185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855925020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716315001881E-03 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-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 0.000455292 0.000027907 0.001009071 2 1 -0.000091054 -0.000038313 0.000213885 3 1 0.000255986 -0.000046096 0.000171384 4 6 0.000453999 -0.000026846 0.001007599 5 1 0.000255542 0.000046606 0.000171094 6 1 -0.000091076 0.000038005 0.000213521 7 6 0.000136879 -0.001725975 -0.002147183 8 1 0.000000469 -0.000566332 -0.000314954 9 1 0.000045083 0.000124264 -0.000555076 10 6 -0.000644564 -0.000060847 0.001280244 11 1 -0.000156177 0.000088159 0.000344657 12 6 -0.000643930 0.000059363 0.001279160 13 1 -0.000156005 -0.000088390 0.000344414 14 6 0.000134736 0.001726302 -0.002147689 15 1 -0.000000361 0.000566372 -0.000314966 16 1 0.000045182 -0.000124179 -0.000555160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147689 RMS 0.000705299 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033031616 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68777 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239050 0.771767 -0.111003 2 1 0 2.063082 1.150652 0.519636 3 1 0 1.445916 1.133558 -1.136762 4 6 0 1.240063 -0.770241 -0.110797 5 1 0 1.447742 -1.132027 -1.136390 6 1 0 2.064392 -1.147868 0.520211 7 6 0 -0.092221 -1.381736 0.367212 8 1 0 -0.174397 -1.280595 1.470467 9 1 0 -0.110711 -2.466128 0.157346 10 6 0 -1.246754 -0.670165 -0.280210 11 1 0 -2.023663 -1.277280 -0.727312 12 6 0 -1.247593 0.668656 -0.280159 13 1 0 -2.025260 1.274836 -0.727207 14 6 0 -0.093902 1.381603 0.367253 15 1 0 -0.175826 1.280240 1.470504 16 1 0 -0.113749 2.465992 0.157501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.107189 1.767722 0.000000 4 C 1.542008 2.182804 2.172425 0.000000 5 H 2.172419 2.886467 2.265585 1.107187 0.000000 6 H 2.182802 2.298521 2.886690 1.104669 1.767721 7 C 2.576538 3.328897 3.309759 1.541882 2.166717 8 H 2.951452 3.438219 3.905277 2.182098 3.073941 9 H 3.518214 4.235296 4.129835 2.184611 2.425357 10 C 2.878719 3.861366 3.352248 2.494589 2.864729 11 H 3.901760 4.914389 4.244734 3.359923 3.498442 12 C 2.494522 3.439849 2.864418 2.878808 3.352674 13 H 3.359837 4.276048 3.498108 3.901876 4.245252 14 C 1.541879 2.174658 2.166708 2.576514 3.309977 15 H 2.182105 2.435909 3.073987 2.951224 3.905241 16 H 2.184618 2.569018 2.425500 3.518237 4.130151 6 7 8 9 10 6 H 0.000000 7 C 2.174645 0.000000 8 H 2.435729 1.110925 0.000000 9 H 2.569154 1.104668 1.770263 0.000000 10 C 3.439850 1.502810 2.141832 2.169685 0.000000 11 H 4.276126 2.222468 2.872286 2.419786 1.082625 12 C 3.861295 2.440918 2.831257 3.363150 1.338821 13 H 4.914347 3.462914 3.845217 4.294502 2.142173 14 C 3.328642 2.763340 2.882856 3.853489 2.440908 15 H 3.437637 2.882770 2.560836 3.970378 2.831248 16 H 4.235073 3.853499 3.970450 4.932121 3.363149 11 12 13 14 15 11 H 0.000000 12 C 2.142171 0.000000 13 H 2.552117 1.082624 0.000000 14 C 3.462905 1.502811 2.222473 0.000000 15 H 3.845232 2.141854 2.872346 1.110922 0.000000 16 H 4.294502 2.169692 2.419801 1.104667 1.770265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537002 4.6108737 2.6477485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650168432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000072 0.000000 -0.000202 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115173587997E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 0.000330644 0.000039362 0.000744173 2 1 -0.000084719 -0.000031223 0.000149645 3 1 0.000185301 -0.000036213 0.000150523 4 6 0.000329877 -0.000038696 0.000743096 5 1 0.000184992 0.000036559 0.000150268 6 1 -0.000084683 0.000030960 0.000149403 7 6 0.000091949 -0.001208539 -0.001581367 8 1 0.000005737 -0.000417884 -0.000293879 9 1 0.000031308 0.000160842 -0.000394789 10 6 -0.000468179 -0.000068704 0.000958707 11 1 -0.000090724 0.000069810 0.000268491 12 6 -0.000467870 0.000067734 0.000957895 13 1 -0.000090623 -0.000069933 0.000268305 14 6 0.000090395 0.001208781 -0.001581723 15 1 0.000005108 0.000417930 -0.000293891 16 1 0.000031484 -0.000160786 -0.000394857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581723 RMS 0.000516145 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045056633 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94909 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241957 0.771571 -0.104900 2 1 0 2.058549 1.148650 0.537014 3 1 0 1.465416 1.131466 -1.128012 4 6 0 1.242963 -0.770040 -0.104702 5 1 0 1.467216 -1.129897 -1.127652 6 1 0 2.059853 -1.145883 0.537560 7 6 0 -0.091238 -1.390910 0.353768 8 1 0 -0.175045 -1.318636 1.459267 9 1 0 -0.107703 -2.469993 0.115608 10 6 0 -1.250789 -0.670004 -0.272486 11 1 0 -2.039117 -1.273953 -0.704920 12 6 0 -1.251625 0.668487 -0.272441 13 1 0 -2.040704 1.271485 -0.704830 14 6 0 -0.092932 1.390779 0.353805 15 1 0 -0.176530 1.318283 1.459303 16 1 0 -0.110750 2.469865 0.115759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107347 1.767601 0.000000 4 C 1.541612 2.181364 2.170800 0.000000 5 H 2.170794 2.883152 2.261363 1.107345 0.000000 6 H 2.181362 2.294533 2.883367 1.105019 1.767599 7 C 2.581494 3.332346 3.313793 1.541353 2.165990 8 H 2.970434 3.453548 3.922770 2.181216 3.069982 9 H 3.518231 4.238491 4.122112 2.182356 2.412866 10 C 2.884442 3.861931 3.369716 2.501392 2.886237 11 H 3.912754 4.919580 4.271627 3.374351 3.534660 12 C 2.501329 3.441370 2.885942 2.884522 3.370113 13 H 3.374269 4.284990 3.534341 3.912857 4.272109 14 C 1.541350 2.172801 2.165982 2.581470 3.313999 15 H 2.181223 2.423834 3.070031 2.970213 3.922732 16 H 2.182363 2.574669 2.413002 3.518256 4.122418 6 7 8 9 10 6 H 0.000000 7 C 2.172789 0.000000 8 H 2.423666 1.111024 0.000000 9 H 2.574803 1.105175 1.770756 0.000000 10 C 3.441364 1.502151 2.139373 2.167308 0.000000 11 H 4.285057 2.220074 2.856653 2.415396 1.083150 12 C 3.861855 2.445353 2.847191 3.362915 1.338491 13 H 4.919529 3.465457 3.856517 4.290486 2.140155 14 C 3.332102 2.781690 2.927408 3.868142 2.445343 15 H 3.452989 2.927321 2.636920 4.020111 2.847176 16 H 4.238285 3.868153 4.020185 4.939859 3.362915 11 12 13 14 15 11 H 0.000000 12 C 2.140153 0.000000 13 H 2.545438 1.083149 0.000000 14 C 3.465448 1.502152 2.220080 0.000000 15 H 3.856524 2.139393 2.856713 1.111022 0.000000 16 H 4.290488 2.167315 2.415410 1.105174 1.770757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416664 4.6071068 2.6283692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489238480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146084214558E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-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 0.000199900 0.000050702 0.000507492 2 1 -0.000074947 -0.000024445 0.000090677 3 1 0.000118042 -0.000028633 0.000126657 4 6 0.000199479 -0.000050293 0.000506806 5 1 0.000117843 0.000028838 0.000126448 6 1 -0.000074884 0.000024237 0.000090544 7 6 0.000050227 -0.000807568 -0.001061332 8 1 0.000009684 -0.000290271 -0.000272671 9 1 0.000019623 0.000186976 -0.000252902 10 6 -0.000290087 -0.000077641 0.000666070 11 1 -0.000031635 0.000056906 0.000196982 12 6 -0.000289974 0.000077046 0.000665571 13 1 -0.000031578 -0.000056937 0.000196857 14 6 0.000049211 0.000807715 -0.001061560 15 1 0.000009245 0.000290321 -0.000272686 16 1 0.000019851 -0.000186951 -0.000252953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061560 RMS 0.000351229 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066069451 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21042 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244692 0.771388 -0.098768 2 1 0 2.053635 1.146692 0.554340 3 1 0 1.484703 1.129424 -1.118951 4 6 0 1.245693 -0.769853 -0.098578 5 1 0 1.486478 -1.127820 -1.118601 6 1 0 2.054933 -1.143941 0.554861 7 6 0 -0.090275 -1.399835 0.340247 8 1 0 -0.175615 -1.356976 1.447271 9 1 0 -0.104808 -2.472789 0.073668 10 6 0 -1.254636 -0.669843 -0.264675 11 1 0 -2.053912 -1.270754 -0.682276 12 6 0 -1.255469 0.668319 -0.264636 13 1 0 -2.055491 1.268263 -0.682198 14 6 0 -0.091981 1.399706 0.340282 15 1 0 -0.177156 1.356624 1.447308 16 1 0 -0.107861 2.472668 0.073814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105347 0.000000 3 H 1.107505 1.767451 0.000000 4 C 1.541241 2.179957 2.169225 0.000000 5 H 2.169218 2.879896 2.257245 1.107504 0.000000 6 H 2.179956 2.290633 2.880104 1.105348 1.767449 7 C 2.586325 3.335713 3.317674 1.540862 2.165266 8 H 2.989555 3.469183 3.940093 2.180477 3.065740 9 H 3.517893 4.241528 4.113979 2.180256 2.400550 10 C 2.889863 3.862025 3.386905 2.507835 2.907342 11 H 3.923215 4.923942 4.298062 3.388067 3.570038 12 C 2.507776 3.442344 2.907063 2.889935 3.387277 13 H 3.387991 4.292868 3.569734 3.923307 4.298512 14 C 1.540858 2.171061 2.165259 2.586302 3.317870 15 H 2.180483 2.412031 3.065791 2.989342 3.940054 16 H 2.180261 2.580927 2.400677 3.517921 4.114278 6 7 8 9 10 6 H 0.000000 7 C 2.171050 0.000000 8 H 2.411872 1.111135 0.000000 9 H 2.581059 1.105670 1.771111 0.000000 10 C 3.442333 1.501517 2.137100 2.164993 0.000000 11 H 4.292924 2.217675 2.840845 2.411502 1.083664 12 C 3.861946 2.449657 2.863307 3.362295 1.338162 13 H 4.923883 3.467883 3.867874 4.286253 2.138212 14 C 3.335480 2.799541 2.971820 3.881683 2.449647 15 H 3.468646 2.971733 2.713600 4.068971 2.863287 16 H 4.241337 3.881697 4.069047 4.945458 3.362297 11 12 13 14 15 11 H 0.000000 12 C 2.138210 0.000000 13 H 2.539018 1.083663 0.000000 14 C 3.467875 1.501518 2.217681 0.000000 15 H 3.867875 2.137118 2.840905 1.111133 0.000000 16 H 4.286257 2.165000 2.411515 1.105669 1.771113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296408 4.6038727 2.6098396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374830689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165876706924E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-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 0.000086609 0.000060706 0.000298254 2 1 -0.000063715 -0.000018514 0.000039079 3 1 0.000058699 -0.000022245 0.000102881 4 6 0.000086446 -0.000060488 0.000297938 5 1 0.000058594 0.000022334 0.000102727 6 1 -0.000063648 0.000018363 0.000039039 7 6 0.000013924 -0.000482093 -0.000596556 8 1 0.000013075 -0.000177050 -0.000252941 9 1 0.000009770 0.000206451 -0.000126715 10 6 -0.000134803 -0.000085806 0.000405565 11 1 0.000016815 0.000045914 0.000130918 12 6 -0.000134811 0.000085509 0.000405321 13 1 0.000016843 -0.000045875 0.000130849 14 6 0.000013360 0.000482148 -0.000596656 15 1 0.000012808 0.000177097 -0.000252955 16 1 0.000010034 -0.000206450 -0.000126748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596656 RMS 0.000211415 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109274212 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47176 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247213 0.771222 -0.092614 2 1 0 2.048342 1.144772 0.571560 3 1 0 1.503680 1.127413 -1.109608 4 6 0 1.248210 -0.769683 -0.092428 5 1 0 1.505440 -1.125779 -1.109262 6 1 0 2.049633 -1.142033 0.572067 7 6 0 -0.089335 -1.408564 0.326671 8 1 0 -0.176101 -1.395688 1.434451 9 1 0 -0.102036 -2.474535 0.031515 10 6 0 -1.258246 -0.669683 -0.256776 11 1 0 -2.067989 -1.267653 -0.659481 12 6 0 -1.259077 0.668154 -0.256741 13 1 0 -2.069560 1.265142 -0.659411 14 6 0 -0.091053 1.408438 0.326705 15 1 0 -0.177696 1.395334 1.434490 16 1 0 -0.105094 2.474421 0.031660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767282 0.000000 4 C 1.540906 2.178584 2.167694 0.000000 5 H 2.167687 2.876683 2.253193 1.107665 0.000000 6 H 2.178583 2.286805 2.876887 1.105657 1.767279 7 C 2.591067 3.339036 3.321412 1.540403 2.164527 8 H 3.008862 3.485206 3.957264 2.179886 3.061194 9 H 3.517217 4.244426 4.105425 2.178312 2.388408 10 C 2.894906 3.861594 3.403691 2.513828 2.927920 11 H 3.933054 4.927417 4.323861 3.400985 3.604418 12 C 2.513772 3.442712 2.927649 2.894972 3.404048 13 H 3.400912 4.299639 3.604122 3.933139 4.324291 14 C 1.540399 2.169444 2.164520 2.591044 3.321603 15 H 2.179891 2.400557 3.061248 3.008651 3.957224 16 H 2.178317 2.587807 2.388530 3.517249 4.105723 6 7 8 9 10 6 H 0.000000 7 C 2.169434 0.000000 8 H 2.400405 1.111247 0.000000 9 H 2.587941 1.106151 1.771334 0.000000 10 C 3.442696 1.500902 2.135033 2.162735 0.000000 11 H 4.299686 2.215270 2.824921 2.408113 1.084170 12 C 3.861510 2.453859 2.879654 3.361299 1.337837 13 H 4.927351 3.470210 3.879363 4.281789 2.136328 14 C 3.338809 2.817003 3.016199 3.894192 2.453849 15 H 3.484680 3.016109 2.791022 4.117031 2.879629 16 H 4.244246 3.894208 4.117111 4.948957 3.361301 11 12 13 14 15 11 H 0.000000 12 C 2.136326 0.000000 13 H 2.532796 1.084168 0.000000 14 C 3.470202 1.500902 2.215276 0.000000 15 H 3.879358 2.135050 2.824982 1.111245 0.000000 16 H 4.281793 2.162742 2.408125 1.106150 1.771336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174127 4.6014092 2.5921667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307607804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_irc_PM6.chk" B after Tr= 0.000080 0.000000 -0.000246 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175971816151E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.46D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 -0.000001589 0.000068648 0.000115541 2 1 -0.000052042 -0.000013454 -0.000005080 3 1 0.000008323 -0.000016723 0.000080583 4 6 -0.000001548 -0.000068604 0.000115568 5 1 0.000008291 0.000016725 0.000080527 6 1 -0.000052015 0.000013369 -0.000005063 7 6 -0.000016412 -0.000211136 -0.000189724 8 1 0.000015919 -0.000075115 -0.000233871 9 1 0.000001648 0.000219769 -0.000014961 10 6 -0.000010978 -0.000093053 0.000175370 11 1 0.000055175 0.000036475 0.000072172 12 6 -0.000011072 0.000092990 0.000175330 13 1 0.000055191 -0.000036383 0.000072145 14 6 -0.000016620 0.000211092 -0.000189712 15 1 0.000015800 0.000075151 -0.000233847 16 1 0.000001930 -0.000219751 -0.000014978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233871 RMS 0.000105447 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228336321 at pt 71 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73312 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73312 2 -0.11452 -5.47176 3 -0.11432 -5.21042 4 -0.11401 -4.94909 5 -0.11358 -4.68777 6 -0.11300 -4.42648 7 -0.11226 -4.16585 8 -0.11120 -3.91549 9 -0.10886 -3.65756 10 -0.10460 -3.39662 11 -0.09858 -3.13539 12 -0.09109 -2.87410 13 -0.08243 -2.61281 14 -0.07289 -2.35151 15 -0.06273 -2.09022 16 -0.05221 -1.82893 17 -0.04158 -1.56766 18 -0.03113 -1.30639 19 -0.02125 -1.04512 20 -0.01248 -0.78384 21 -0.00556 -0.52256 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26114 25 -0.00332 0.52231 26 -0.00628 0.78350 27 -0.00946 1.04471 28 -0.01264 1.30596 29 -0.01570 1.56722 30 -0.01858 1.82851 31 -0.02125 2.08982 32 -0.02369 2.35113 33 -0.02590 2.61244 34 -0.02788 2.87376 35 -0.02966 3.13508 36 -0.03123 3.39640 37 -0.03261 3.65771 38 -0.03382 3.91903 39 -0.03487 4.18033 40 -0.03578 4.44164 41 -0.03657 4.70294 42 -0.03725 4.96424 43 -0.03783 5.22554 44 -0.03832 5.48684 45 -0.03874 5.74815 46 -0.03910 6.00945 47 -0.03941 6.27075 48 -0.03967 6.53204 49 -0.03989 6.79333 50 -0.04008 7.05459 51 -0.04024 7.31583 52 -0.04037 7.57704 53 -0.04049 7.83822 54 -0.04060 8.09935 55 -0.04069 8.36046 56 -0.04078 8.62158 57 -0.04086 8.88275 58 -0.04094 9.14396 59 -0.04102 9.40520 60 -0.04109 9.66642 61 -0.04116 9.92758 62 -0.04123 10.18866 63 -0.04129 10.44967 64 -0.04135 10.71068 65 -0.04140 10.97172 66 -0.04144 11.23283 67 -0.04148 11.49399 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247213 0.771222 -0.092614 2 1 0 2.048342 1.144772 0.571560 3 1 0 1.503680 1.127413 -1.109608 4 6 0 1.248210 -0.769683 -0.092428 5 1 0 1.505440 -1.125779 -1.109262 6 1 0 2.049633 -1.142033 0.572067 7 6 0 -0.089335 -1.408564 0.326671 8 1 0 -0.176101 -1.395688 1.434451 9 1 0 -0.102036 -2.474535 0.031515 10 6 0 -1.258246 -0.669683 -0.256776 11 1 0 -2.067989 -1.267653 -0.659481 12 6 0 -1.259077 0.668154 -0.256741 13 1 0 -2.069560 1.265142 -0.659411 14 6 0 -0.091053 1.408438 0.326705 15 1 0 -0.177696 1.395334 1.434490 16 1 0 -0.105094 2.474421 0.031660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767282 0.000000 4 C 1.540906 2.178584 2.167694 0.000000 5 H 2.167687 2.876683 2.253193 1.107665 0.000000 6 H 2.178583 2.286805 2.876887 1.105657 1.767279 7 C 2.591067 3.339036 3.321412 1.540403 2.164527 8 H 3.008862 3.485206 3.957264 2.179886 3.061194 9 H 3.517217 4.244426 4.105425 2.178312 2.388408 10 C 2.894906 3.861594 3.403691 2.513828 2.927920 11 H 3.933054 4.927417 4.323861 3.400985 3.604418 12 C 2.513772 3.442712 2.927649 2.894972 3.404048 13 H 3.400912 4.299639 3.604122 3.933139 4.324291 14 C 1.540399 2.169444 2.164520 2.591044 3.321603 15 H 2.179891 2.400557 3.061248 3.008651 3.957224 16 H 2.178317 2.587807 2.388530 3.517249 4.105723 6 7 8 9 10 6 H 0.000000 7 C 2.169434 0.000000 8 H 2.400405 1.111247 0.000000 9 H 2.587941 1.106151 1.771334 0.000000 10 C 3.442696 1.500902 2.135033 2.162735 0.000000 11 H 4.299686 2.215270 2.824921 2.408113 1.084170 12 C 3.861510 2.453859 2.879654 3.361299 1.337837 13 H 4.927351 3.470210 3.879363 4.281789 2.136328 14 C 3.338809 2.817003 3.016199 3.894192 2.453849 15 H 3.484680 3.016109 2.791022 4.117031 2.879629 16 H 4.244246 3.894208 4.117111 4.948957 3.361301 11 12 13 14 15 11 H 0.000000 12 C 2.136326 0.000000 13 H 2.532796 1.084168 0.000000 14 C 3.470202 1.500902 2.215276 0.000000 15 H 3.879358 2.135050 2.824982 1.111245 0.000000 16 H 4.281793 2.162742 2.408125 1.106150 1.771336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174127 4.6014092 2.5921667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877755 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871627 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871631 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877754 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156307 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156311 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865392 0.000000 0.000000 0.000000 14 C 0.000000 4.254887 0.000000 0.000000 15 H 0.000000 0.000000 0.859087 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243537 2 H 0.122245 3 H 0.128373 4 C -0.243538 5 H 0.128369 6 H 0.122246 7 C -0.254888 8 H 0.140911 9 H 0.128597 10 C -0.156307 11 H 0.134607 12 C -0.156311 13 H 0.134608 14 C -0.254887 15 H 0.140913 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007082 4 C 0.007077 7 C 0.014621 10 C -0.021700 12 C -0.021703 14 C 0.014623 APT charges: 1 1 C -0.243537 2 H 0.122245 3 H 0.128373 4 C -0.243538 5 H 0.128369 6 H 0.122246 7 C -0.254888 8 H 0.140911 9 H 0.128597 10 C -0.156307 11 H 0.134607 12 C -0.156311 13 H 0.134608 14 C -0.254887 15 H 0.140913 16 H 0.128597 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007082 4 C 0.007077 7 C 0.014621 10 C -0.021700 12 C -0.021703 14 C 0.014623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0002 Z= 0.2494 Tot= 0.5167 N-N= 1.465307607804D+02 E-N=-2.511306176523D+02 KE=-2.116452853478D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.010 41.015 2.545 0.002 21.042 This type of calculation cannot be archived. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 20:50:07 2017.