Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1300. 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 24-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folde r\ICR_try_again.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=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=1000,44=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=1000,44=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 0.38181 -1.40973 0.5098 H 0.06558 -1.04007 1.48024 H 0.26963 -2.4803 0.40102 C 1.26139 -0.70378 -0.28499 H 1.84847 -1.22024 -1.04392 C 1.25917 0.70735 -0.28514 H 1.84452 1.22549 -1.04425 C 0.37744 1.41078 0.50962 H 0.06261 1.04042 1.48027 H 0.26213 2.481 0.40064 C -1.45543 -0.69294 -0.2543 H -1.98214 -1.25022 0.51018 H -1.29069 -1.24457 -1.17197 C -1.45757 0.68883 -0.25374 H -1.29485 1.24172 -1.17105 H -1.986 1.24374 0.5113 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 =1000 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 0.381806 -1.409733 0.509801 2 1 0 0.065577 -1.040066 1.480241 3 1 0 0.269626 -2.480296 0.401020 4 6 0 1.261388 -0.703775 -0.284986 5 1 0 1.848465 -1.220240 -1.043921 6 6 0 1.259165 0.707347 -0.285137 7 1 0 1.844517 1.225494 -1.044251 8 6 0 0.377436 1.410775 0.509615 9 1 0 0.062609 1.040416 1.480273 10 1 0 0.262125 2.481003 0.400642 11 6 0 -1.455428 -0.692939 -0.254295 12 1 0 -1.982144 -1.250222 0.510183 13 1 0 -1.290693 -1.244571 -1.171974 14 6 0 -1.457573 0.688828 -0.253742 15 1 0 -1.294850 1.241719 -1.171046 16 1 0 -1.985999 1.243742 0.511301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085545 0.000000 3 H 1.081907 1.811247 0.000000 4 C 1.379756 2.158491 2.147143 0.000000 5 H 2.145005 3.095569 2.483612 1.089669 0.000000 6 C 2.425637 2.755842 3.407502 1.411124 2.153745 7 H 3.391021 3.830202 4.278080 2.153741 2.445737 8 C 2.820511 2.654429 3.894079 2.425713 3.391112 9 H 2.654606 2.080484 3.688232 2.755978 3.830327 10 H 3.894107 3.688101 4.961305 3.407554 4.278135 11 C 2.114962 2.332931 2.569026 2.717011 3.437625 12 H 2.369326 2.275596 2.568164 3.383991 4.133969 13 H 2.377582 2.985889 2.536912 2.755417 3.141863 14 C 2.893142 2.883706 3.668143 3.055007 3.898565 15 H 3.559019 3.753216 4.332710 3.332327 3.994726 16 H 3.556323 3.219253 4.355280 3.869421 4.815915 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379814 2.145030 0.000000 9 H 2.158554 3.095589 1.085568 0.000000 10 H 2.147146 2.483542 1.081924 1.811270 0.000000 11 C 3.054630 3.897955 2.892847 2.884039 3.667811 12 H 3.869198 4.815472 3.556476 3.220111 4.355546 13 H 3.331402 3.993379 3.558266 3.753266 4.331774 14 C 2.716983 3.437545 2.114516 2.332676 2.568554 15 H 2.755609 3.141968 2.376919 2.985416 2.535784 16 H 3.384246 4.134359 2.369331 2.275312 2.568486 11 12 13 14 15 11 C 0.000000 12 H 1.082784 0.000000 13 H 1.083314 1.818733 0.000000 14 C 1.381769 2.149109 2.146865 0.000000 15 H 2.146886 3.083614 2.486294 1.083335 0.000000 16 H 2.149041 2.493967 3.083596 1.082799 1.818786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991828 3.8660455 2.4555758 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0463251989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860195506 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-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=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268489 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850790 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153851 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153954 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268407 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850795 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856150 0.000000 0.000000 0.000000 14 C 0.000000 4.280330 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268489 2 H 0.149210 3 H 0.134665 4 C -0.153851 5 H 0.137501 6 C -0.153954 7 H 0.137505 8 C -0.268407 9 H 0.149205 10 H 0.134655 11 C -0.280320 12 H 0.137451 13 H 0.143850 14 C -0.280330 15 H 0.143864 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015386 4 C -0.016351 6 C -0.016449 8 C 0.015453 11 C 0.000981 14 C 0.000979 APT charges: 1 1 C -0.268489 2 H 0.149210 3 H 0.134665 4 C -0.153851 5 H 0.137501 6 C -0.153954 7 H 0.137505 8 C -0.268407 9 H 0.149205 10 H 0.134655 11 C -0.280320 12 H 0.137451 13 H 0.143850 14 C -0.280330 15 H 0.143864 16 H 0.137445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015386 4 C -0.016351 6 C -0.016449 8 C 0.015453 11 C 0.000981 14 C 0.000979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0006 Z= 0.1477 Tot= 0.5518 N-N= 1.440463251989D+02 E-N=-2.461427105650D+02 KE=-2.102702691780D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.483 -0.012 60.151 -7.643 -0.011 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 -0.000008182 0.000006169 -0.000007553 2 1 -0.000004178 -0.000001405 0.000004843 3 1 0.000003676 -0.000003964 0.000000447 4 6 -0.000007786 0.000022570 -0.000001877 5 1 -0.000001611 0.000000910 -0.000000894 6 6 -0.000022856 0.000002699 0.000023965 7 1 0.000000063 -0.000000443 0.000000854 8 6 0.000025297 -0.000020774 -0.000015024 9 1 0.000003513 0.000000833 -0.000003499 10 1 0.000002433 0.000000121 0.000002580 11 6 0.000005252 0.000011380 0.000004280 12 1 -0.000000406 0.000003044 0.000004869 13 1 0.000003985 -0.000004164 -0.000003601 14 6 0.000007152 -0.000016769 -0.000005818 15 1 -0.000007449 -0.000001959 -0.000003792 16 1 0.000001099 0.000001752 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025297 RMS 0.000009073 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 0.337935 -1.404934 0.509528 2 1 0 0.052314 -1.043979 1.493491 3 1 0 0.237837 -2.477153 0.401822 4 6 0 1.236424 -0.697964 -0.282981 5 1 0 1.827121 -1.222918 -1.032984 6 6 0 1.234219 0.701469 -0.283131 7 1 0 1.823170 1.228119 -1.033309 8 6 0 0.333570 1.405850 0.509344 9 1 0 0.049343 1.044302 1.493522 10 1 0 0.230355 2.477774 0.401451 11 6 0 -1.465834 -0.700253 -0.243548 12 1 0 -2.018983 -1.247599 0.510080 13 1 0 -1.327307 -1.241964 -1.171967 14 6 0 -1.467992 0.696118 -0.242996 15 1 0 -1.331480 1.239001 -1.171054 16 1 0 -2.022811 1.241023 0.511198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086302 0.000000 3 H 1.082254 1.811119 0.000000 4 C 1.391100 2.162798 2.152125 0.000000 5 H 2.151777 3.092739 2.481450 1.089497 0.000000 6 C 2.422512 2.756787 3.400819 1.399435 2.148738 7 H 3.394000 3.831851 4.278075 2.148735 2.451040 8 C 2.810788 2.655055 3.885672 2.422594 3.394097 9 H 2.655238 2.088284 3.691611 2.756922 3.831973 10 H 3.885702 3.691476 4.954933 3.400873 4.278129 11 C 2.077807 2.332430 2.544872 2.702547 3.426359 12 H 2.362163 2.301919 2.572307 3.395396 4.144173 13 H 2.372133 3.007860 2.540114 2.767480 3.157545 14 C 2.870903 2.890442 3.659958 3.042849 3.894168 15 H 3.549887 3.771829 4.329723 3.336861 4.007102 16 H 3.546014 3.239179 4.352853 3.874662 4.824674 6 7 8 9 10 6 C 0.000000 7 H 1.089491 0.000000 8 C 1.391165 2.151807 0.000000 9 H 2.162860 3.092754 1.086328 0.000000 10 H 2.152128 2.481377 1.082273 1.811139 0.000000 11 C 3.042479 3.893570 2.870605 2.890786 3.659636 12 H 3.874450 4.824247 3.546167 3.240052 4.353128 13 H 3.335921 4.005751 3.549118 3.771871 4.328788 14 C 2.702514 3.426276 2.077345 2.332173 2.544404 15 H 2.767699 3.157675 2.371491 3.007415 2.539027 16 H 3.395633 4.144543 2.362140 2.301626 2.572616 11 12 13 14 15 11 C 0.000000 12 H 1.083289 0.000000 13 H 1.083791 1.818716 0.000000 14 C 1.396373 2.156096 2.153820 0.000000 15 H 2.153840 3.079294 2.480969 1.083813 0.000000 16 H 2.156019 2.488625 3.079285 1.083307 1.818767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149824 3.9045008 2.4735921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1637618872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.050551 -0.000069 0.008198 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111550839643 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=6.08D-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 -0.015826166 0.003651574 -0.003224625 2 1 0.001145741 -0.000423386 0.000483309 3 1 -0.000253660 0.000199986 -0.000173196 4 6 0.002119766 0.005722148 -0.002613125 5 1 0.000440366 -0.000179576 0.000567270 6 6 0.002121481 -0.005690490 -0.002586683 7 1 0.000441818 0.000181708 0.000569365 8 6 -0.015788911 -0.003714453 -0.003229372 9 1 0.001152644 0.000426680 0.000474521 10 1 -0.000253597 -0.000204487 -0.000170515 11 6 0.014015971 -0.008127248 0.005663940 12 1 -0.000799925 0.000325912 -0.000478098 13 1 -0.000853751 0.000315067 -0.000226413 14 6 0.014000342 0.008163879 0.005653554 15 1 -0.000866016 -0.000324620 -0.000227325 16 1 -0.000796104 -0.000322694 -0.000482608 ------------------------------------------------------------------- Cartesian Forces: Max 0.015826166 RMS 0.005068526 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 = 0.000020145 at pt 45 Maximum DWI gradient std dev = 0.028297053 at pt 34 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # 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 0.320638 -1.400941 0.505725 2 1 0 0.067059 -1.049049 1.502093 3 1 0 0.234976 -2.474921 0.399662 4 6 0 1.238681 -0.691777 -0.285782 5 1 0 1.833489 -1.225674 -1.025655 6 6 0 1.236496 0.695306 -0.285920 7 1 0 1.829557 1.230913 -1.025955 8 6 0 0.316305 1.401800 0.505546 9 1 0 0.064132 1.049388 1.502102 10 1 0 0.227497 2.475523 0.399326 11 6 0 -1.450390 -0.708896 -0.237275 12 1 0 -2.030859 -1.244249 0.504718 13 1 0 -1.338683 -1.238697 -1.176404 14 6 0 -1.452570 0.704797 -0.236739 15 1 0 -1.342970 1.235638 -1.175550 16 1 0 -2.034641 1.237691 0.505793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086683 0.000000 3 H 1.082598 1.810154 0.000000 4 C 1.404351 2.167219 2.157976 0.000000 5 H 2.159760 3.088848 2.479393 1.089153 0.000000 6 C 2.420692 2.758142 3.394613 1.387084 2.143309 7 H 3.398461 3.833491 4.278818 2.143298 2.456591 8 C 2.802744 2.657422 3.879019 2.420752 3.398536 9 H 2.657569 2.098439 3.696662 2.758214 3.833547 10 H 3.879042 3.696544 4.950449 3.394651 4.278860 11 C 2.041449 2.333185 2.522893 2.689563 3.416499 12 H 2.356712 2.331120 2.580619 3.408814 4.156390 13 H 2.368380 3.030911 2.547280 2.781211 3.175779 14 C 2.851255 2.899790 3.655602 3.032434 3.891952 15 H 3.542008 3.791799 4.328908 3.342385 4.021246 16 H 3.536909 3.261739 4.352690 3.881247 4.834867 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 C 1.404387 2.159775 0.000000 9 H 2.167218 3.088810 1.086697 0.000000 10 H 2.157965 2.479330 1.082613 1.810156 0.000000 11 C 3.032080 3.891392 2.850971 2.900133 3.655282 12 H 3.881056 4.834481 3.537055 3.262596 4.352928 13 H 3.341388 4.019870 3.541209 3.791782 4.327964 14 C 2.689532 3.416433 2.041009 2.332958 2.522433 15 H 2.781555 3.176056 2.367887 3.030584 2.546353 16 H 3.409008 4.156721 2.356667 2.330866 2.580858 11 12 13 14 15 11 C 0.000000 12 H 1.083559 0.000000 13 H 1.084034 1.818051 0.000000 14 C 1.413696 2.164015 2.161737 0.000000 15 H 2.161738 3.073488 2.474338 1.084052 0.000000 16 H 2.163955 2.481944 3.073539 1.083577 1.818056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260124 3.9382793 2.4886553 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2403517480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000203 -0.000001 0.000166 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107294585317 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=3.65D-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=1.23D-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=6.60D-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=2.60D-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 -0.032919998 0.007807741 -0.007431857 2 1 0.002352536 -0.000867724 0.001119115 3 1 -0.000490745 0.000406314 -0.000360900 4 6 0.004011506 0.010462229 -0.005167957 5 1 0.001041941 -0.000450216 0.001253353 6 6 0.004047174 -0.010441164 -0.005162675 7 1 0.001042398 0.000454744 0.001254874 8 6 -0.032895074 -0.007907732 -0.007422111 9 1 0.002352424 0.000874066 0.001117910 10 1 -0.000488302 -0.000407489 -0.000358366 11 6 0.029512981 -0.016222002 0.012088292 12 1 -0.001761309 0.000645040 -0.000958762 13 1 -0.001759483 0.000632254 -0.000540821 14 6 0.029473722 0.016303339 0.012073138 15 1 -0.001764132 -0.000642230 -0.000543478 16 1 -0.001755640 -0.000647170 -0.000959756 ------------------------------------------------------------------- Cartesian Forces: Max 0.032919998 RMS 0.010510750 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 = 0.000013477 at pt 17 Maximum DWI gradient std dev = 0.010495583 at pt 26 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # 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 0.303255 -1.396872 0.501693 2 1 0 0.081555 -1.054349 1.509627 3 1 0 0.231942 -2.472582 0.397424 4 6 0 1.240771 -0.686415 -0.288510 5 1 0 1.840424 -1.228723 -1.017632 6 6 0 1.238604 0.689954 -0.288645 7 1 0 1.836492 1.233991 -1.017923 8 6 0 0.298935 1.397678 0.501520 9 1 0 0.078626 1.054728 1.509630 10 1 0 0.224478 2.473176 0.397103 11 6 0 -1.434777 -0.717395 -0.230841 12 1 0 -2.042266 -1.240380 0.499070 13 1 0 -1.349552 -1.234874 -1.180201 14 6 0 -1.436978 0.713339 -0.230313 15 1 0 -1.353863 1.231759 -1.179365 16 1 0 -2.046013 1.233804 0.500142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087384 0.000000 3 H 1.083102 1.808589 0.000000 4 C 1.417076 2.170818 2.163015 0.000000 5 H 2.167835 3.084001 2.477253 1.088715 0.000000 6 C 2.419577 2.759554 3.389055 1.376371 2.138908 7 H 3.403159 3.834686 4.279775 2.138899 2.462717 8 C 2.794553 2.660070 3.872239 2.419638 3.403232 9 H 2.660214 2.109079 3.701678 2.759614 3.834727 10 H 3.872262 3.701564 4.945764 3.389090 4.279814 11 C 2.004757 2.332817 2.500670 2.676349 3.406969 12 H 2.350738 2.359333 2.588566 3.421329 4.168429 13 H 2.363638 3.052185 2.553810 2.793867 3.194122 14 C 2.831472 2.908274 3.650950 3.022092 3.890095 15 H 3.532945 3.810171 4.327029 3.347408 4.035294 16 H 3.526970 3.283482 4.351657 3.887436 4.844797 6 7 8 9 10 6 C 0.000000 7 H 1.088712 0.000000 8 C 1.417114 2.167852 0.000000 9 H 2.170807 3.083951 1.087399 0.000000 10 H 2.163003 2.477190 1.083117 1.808587 0.000000 11 C 3.021745 3.889552 2.831192 2.908616 3.650643 12 H 3.887261 4.844435 3.527121 3.284347 4.351900 13 H 3.346399 4.033920 3.532142 3.810139 4.326095 14 C 2.676320 3.406907 2.004318 2.332595 2.500223 15 H 2.794248 3.194438 2.363185 3.051894 2.552945 16 H 3.421500 4.168737 2.350667 2.359072 2.588782 11 12 13 14 15 11 C 0.000000 12 H 1.084125 0.000000 13 H 1.084588 1.816545 0.000000 14 C 1.430737 2.171496 2.169209 0.000000 15 H 2.169205 3.066352 2.466637 1.084605 0.000000 16 H 2.171433 2.474187 3.066428 1.084145 1.816540 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372590 3.9731307 2.5035521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268059330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100373894434 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=9.24D-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=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-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 -0.046289077 0.011354481 -0.011355226 2 1 0.003172409 -0.001230640 0.001420538 3 1 -0.000733422 0.000571486 -0.000533473 4 6 0.004952059 0.012421632 -0.006884144 5 1 0.001586275 -0.000711494 0.001896799 6 6 0.004993150 -0.012398775 -0.006879990 7 1 0.001585997 0.000717926 0.001898338 8 6 -0.046256755 -0.011492234 -0.011341338 9 1 0.003170552 0.001239858 0.001418986 10 1 -0.000729587 -0.000573208 -0.000530602 11 6 0.041988562 -0.021883457 0.017456322 12 1 -0.002373405 0.000976076 -0.001336716 13 1 -0.002315834 0.000958667 -0.000664073 14 6 0.041933935 0.021999840 0.017439320 15 1 -0.002319486 -0.000970311 -0.000667573 16 1 -0.002365371 -0.000979848 -0.001337169 ------------------------------------------------------------------- Cartesian Forces: Max 0.046289077 RMS 0.014733263 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 = 0.000021083 at pt 28 Maximum DWI gradient std dev = 0.006501592 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78381 # 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 0.285779 -1.392525 0.497210 2 1 0 0.095317 -1.059752 1.515899 3 1 0 0.228417 -2.470023 0.394916 4 6 0 1.242508 -0.682063 -0.291035 5 1 0 1.847811 -1.232104 -1.008852 6 6 0 1.240355 0.685610 -0.291169 7 1 0 1.843877 1.237402 -1.009137 8 6 0 0.281472 1.393280 0.497042 9 1 0 0.092378 1.060171 1.515895 10 1 0 0.220972 2.470610 0.394606 11 6 0 -1.418812 -0.725443 -0.224158 12 1 0 -2.052718 -1.235974 0.493344 13 1 0 -1.359469 -1.230524 -1.183144 14 6 0 -1.421033 0.721431 -0.223635 15 1 0 -1.363793 1.227360 -1.182324 16 1 0 -2.056428 1.229380 0.494415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088458 0.000000 3 H 1.083862 1.806429 0.000000 4 C 1.428782 2.173409 2.166959 0.000000 5 H 2.175753 3.078199 2.474963 1.088209 0.000000 6 C 2.418967 2.760959 3.384191 1.367675 2.135814 7 H 3.407825 3.835386 4.280897 2.135805 2.469510 8 C 2.785809 2.662722 3.865017 2.419030 3.407899 9 H 2.662864 2.119925 3.706396 2.761010 3.835417 10 H 3.865041 3.706284 4.940639 3.384226 4.280934 11 C 1.967486 2.330697 2.477937 2.662513 3.397540 12 H 2.343735 2.385525 2.595408 3.432285 4.179801 13 H 2.357260 3.070896 2.558908 2.804808 3.212012 14 C 2.810985 2.915118 3.645363 3.011443 3.888214 15 H 3.522176 3.826263 4.323594 3.351581 4.048884 16 H 3.515726 3.303569 4.349253 3.892753 4.854050 6 7 8 9 10 6 C 0.000000 7 H 1.088206 0.000000 8 C 1.428821 2.175772 0.000000 9 H 2.173391 3.078140 1.088476 0.000000 10 H 2.166946 2.474898 1.083879 1.806422 0.000000 11 C 3.011101 3.887685 2.810708 2.915458 3.645067 12 H 3.892592 4.853709 3.515883 3.304441 4.349503 13 H 3.350563 4.047513 3.521372 3.826219 4.322670 14 C 2.662485 3.397481 1.967048 2.330477 2.477504 15 H 2.805216 3.212358 2.356840 3.070630 2.558097 16 H 3.432434 4.180085 2.343639 2.385250 2.595604 11 12 13 14 15 11 C 0.000000 12 H 1.085029 0.000000 13 H 1.085488 1.814177 0.000000 14 C 1.446876 2.178192 2.175909 0.000000 15 H 2.175902 3.057858 2.457888 1.085506 0.000000 16 H 2.178127 2.465357 3.057955 1.085051 1.814166 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499283 4.0104026 2.5189123 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4344717522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000110 0.000000 0.000167 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.915993213829E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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=3.89D-04 Max=3.67D-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=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-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 -0.054830503 0.014161748 -0.014774425 2 1 0.003504677 -0.001452588 0.001369683 3 1 -0.001005331 0.000719425 -0.000702633 4 6 0.004779650 0.011855565 -0.007529020 5 1 0.001976721 -0.000923100 0.002427409 6 6 0.004817404 -0.011833122 -0.007525012 7 1 0.001975711 0.000930886 0.002428924 8 6 -0.054788065 -0.014322986 -0.014757436 9 1 0.003501547 0.001462938 0.001367725 10 1 -0.001000469 -0.000721801 -0.000699537 11 6 0.050544664 -0.024401421 0.021344960 12 1 -0.002531806 0.001268783 -0.001559844 13 1 -0.002450372 0.001246512 -0.000575865 14 6 0.050481337 0.024540801 0.021324323 15 1 -0.002453041 -0.001259047 -0.000579361 16 1 -0.002522123 -0.001272594 -0.001559891 ------------------------------------------------------------------- Cartesian Forces: Max 0.054830503 RMS 0.017437722 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 = 0.000018823 at pt 45 Maximum DWI gradient std dev = 0.004529997 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04507 # 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 0.268261 -1.387894 0.492253 2 1 0 0.108038 -1.065143 1.520790 3 1 0 0.224258 -2.467226 0.392070 4 6 0 1.243859 -0.678640 -0.293339 5 1 0 1.855519 -1.235786 -0.999326 6 6 0 1.241717 0.682193 -0.293471 7 1 0 1.851580 1.241114 -0.999607 8 6 0 0.263967 1.388598 0.492090 9 1 0 0.105085 1.065600 1.520778 10 1 0 0.216831 2.467803 0.391772 11 6 0 -1.402514 -0.732964 -0.217226 12 1 0 -2.061899 -1.231081 0.487690 13 1 0 -1.368155 -1.225696 -1.185138 14 6 0 -1.404755 0.728997 -0.216711 15 1 0 -1.372488 1.222487 -1.184330 16 1 0 -2.065572 1.224474 0.488761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089830 0.000000 3 H 1.084864 1.803705 0.000000 4 C 1.439440 2.174980 2.169888 0.000000 5 H 2.183423 3.071449 2.472537 1.087639 0.000000 6 C 2.418727 2.762237 3.379945 1.360834 2.133923 7 H 3.412364 3.835513 4.282140 2.133915 2.476903 8 C 2.776495 2.665217 3.857325 2.418792 3.412440 9 H 2.665356 2.130745 3.710666 2.762281 3.835534 10 H 3.857349 3.710555 4.935034 3.379979 4.282175 11 C 1.929710 2.326544 2.454647 2.648024 3.388110 12 H 2.335435 2.409036 2.600713 3.441400 4.190156 13 H 2.349000 3.086579 2.562178 2.813751 3.229040 14 C 2.789773 2.919998 3.638700 3.000411 3.886161 15 H 3.509569 3.839646 4.318404 3.354612 4.061694 16 H 3.503035 3.321447 4.345264 3.896903 4.862328 6 7 8 9 10 6 C 0.000000 7 H 1.087636 0.000000 8 C 1.439482 2.183443 0.000000 9 H 2.174956 3.071382 1.089849 0.000000 10 H 2.169873 2.472469 1.084882 1.803695 0.000000 11 C 3.000073 3.885644 2.789500 2.920333 3.638415 12 H 3.896756 4.862007 3.503197 3.322324 4.345521 13 H 3.353586 4.060328 3.508767 3.839590 4.317495 14 C 2.647998 3.388053 1.929276 2.326325 2.454229 15 H 2.814181 3.229409 2.348609 3.086332 2.561415 16 H 3.441528 4.190417 2.335316 2.408745 2.600892 11 12 13 14 15 11 C 0.000000 12 H 1.086194 0.000000 13 H 1.086655 1.810984 0.000000 14 C 1.461962 2.184016 2.181746 0.000000 15 H 2.181738 3.048104 2.448187 1.086674 0.000000 16 H 2.183947 2.455558 3.048223 1.086217 1.810967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643862 4.0504058 2.5348945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670911205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.817218977908E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-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=5.88D-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 -0.059546670 0.016249020 -0.017617756 2 1 0.003466055 -0.001551636 0.001106025 3 1 -0.001286181 0.000843421 -0.000864887 4 6 0.003896578 0.010037902 -0.007433245 5 1 0.002221033 -0.001080643 0.002844399 6 6 0.003927535 -0.010017857 -0.007429444 7 1 0.002219376 0.001089278 0.002845826 8 6 -0.059493414 -0.016421705 -0.017597793 9 1 0.003461995 0.001561821 0.001103879 10 1 -0.001280570 -0.000846490 -0.000861669 11 6 0.055875117 -0.024644312 0.023969707 12 1 -0.002361843 0.001496889 -0.001639054 13 1 -0.002276911 0.001471695 -0.000364246 14 6 0.055807585 0.024796577 0.023944792 15 1 -0.002278461 -0.001484116 -0.000367661 16 1 -0.002351222 -0.001499844 -0.001638875 ------------------------------------------------------------------- Cartesian Forces: Max 0.059546670 RMS 0.018979007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014002 at pt 45 Maximum DWI gradient std dev = 0.003303784 at pt 35 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30632 # 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 0.250753 -1.383006 0.486829 2 1 0 0.119500 -1.070433 1.524276 3 1 0 0.219382 -2.464197 0.388840 4 6 0 1.244821 -0.676008 -0.295419 5 1 0 1.863441 -1.239725 -0.989058 6 6 0 1.242687 0.679566 -0.295551 7 1 0 1.859495 1.245083 -0.989334 8 6 0 0.246477 1.383659 0.486673 9 1 0 0.116533 1.070924 1.524256 10 1 0 0.211975 2.464762 0.388553 11 6 0 -1.385933 -0.739926 -0.210063 12 1 0 -2.069612 -1.225774 0.482254 13 1 0 -1.375424 -1.220454 -1.186167 14 6 0 -1.388193 0.736004 -0.209555 15 1 0 -1.379761 1.217204 -1.185371 16 1 0 -2.073248 1.219158 0.483325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091432 0.000000 3 H 1.086076 1.800491 0.000000 4 C 1.449114 2.175594 2.171948 0.000000 5 H 2.190784 3.063794 2.469993 1.087015 0.000000 6 C 2.418730 2.763298 3.376210 1.355576 2.133065 7 H 3.416718 3.835027 4.283468 2.133057 2.484812 8 C 2.766668 2.667454 3.849195 2.418798 3.416796 9 H 2.667591 2.141359 3.714408 2.763335 3.835040 10 H 3.849218 3.714300 4.928965 3.376244 4.283500 11 C 1.891547 2.320236 2.430808 2.632914 3.378618 12 H 2.325691 2.429435 2.604210 3.448548 4.199269 13 H 2.338758 3.099001 2.563386 2.820556 3.244914 14 C 2.767905 2.922760 3.630931 2.988965 3.883845 15 H 3.495128 3.850098 4.311393 3.356292 4.073499 16 H 3.488875 3.336758 4.339606 3.899702 4.869449 6 7 8 9 10 6 C 0.000000 7 H 1.087013 0.000000 8 C 1.449157 2.190805 0.000000 9 H 2.175565 3.063721 1.091453 0.000000 10 H 2.171932 2.469921 1.086095 1.800477 0.000000 11 C 2.988630 3.883340 2.767637 2.923088 3.630658 12 H 3.899568 4.869147 3.489044 3.337637 4.339871 13 H 3.355262 4.072139 3.494332 3.850032 4.310499 14 C 2.632890 3.378564 1.891120 2.320016 2.430407 15 H 2.821005 3.245302 2.338394 3.098770 2.562667 16 H 3.448656 4.199507 2.325552 2.429126 2.604373 11 12 13 14 15 11 C 0.000000 12 H 1.087551 0.000000 13 H 1.088025 1.807084 0.000000 14 C 1.475932 2.188951 2.186701 0.000000 15 H 2.186692 3.037270 2.437662 1.088045 0.000000 16 H 2.188881 2.444935 3.037412 1.087575 1.807063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808134 4.0932385 2.5515654 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263931284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.712777241189E-01 A.U. after 13 cycles NFock= 12 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=1.52D-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= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.26D-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 -0.061504925 0.017628505 -0.019832104 2 1 0.003191064 -0.001562346 0.000748351 3 1 -0.001550327 0.000934964 -0.001013904 4 6 0.002695900 0.007935504 -0.006937925 5 1 0.002349360 -0.001187734 0.003164870 6 6 0.002719729 -0.007918795 -0.006934364 7 1 0.002347193 0.001196812 0.003166153 8 6 -0.061440972 -0.017803844 -0.019809147 9 1 0.003186411 0.001571568 0.000746234 10 1 -0.001544199 -0.000938675 -0.001010629 11 6 0.058725574 -0.023534723 0.025584198 12 1 -0.002000095 0.001654659 -0.001604787 13 1 -0.001920617 0.001630737 -0.000106967 14 6 0.058656130 0.023692080 0.025554863 15 1 -0.001921060 -0.001642374 -0.000110313 16 1 -0.001989167 -0.001656340 -0.001604530 ------------------------------------------------------------------- Cartesian Forces: Max 0.061504925 RMS 0.019695664 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475687 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56758 # 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 0.233305 -1.377907 0.480966 2 1 0 0.129588 -1.075572 1.526412 3 1 0 0.213761 -2.460967 0.385192 4 6 0 1.245408 -0.674011 -0.297290 5 1 0 1.871502 -1.243882 -0.978034 6 6 0 1.243280 0.677574 -0.297420 7 1 0 1.867548 1.249271 -0.978306 8 6 0 0.229048 1.378511 0.480816 9 1 0 0.126605 1.076092 1.526385 10 1 0 0.206375 2.461519 0.384916 11 6 0 -1.369126 -0.746332 -0.202690 12 1 0 -2.075775 -1.220130 0.477160 13 1 0 -1.381189 -1.214861 -1.186281 14 6 0 -1.371406 0.742455 -0.202191 15 1 0 -1.385526 1.211574 -1.185497 16 1 0 -2.079374 1.213510 0.478232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093216 0.000000 3 H 1.087462 1.796882 0.000000 4 C 1.457911 2.175361 2.173314 0.000000 5 H 2.197802 3.055297 2.467345 1.086351 0.000000 6 C 2.418871 2.764090 3.372878 1.351586 2.133047 7 H 3.420861 3.833929 4.284858 2.133039 2.493156 8 C 2.756421 2.669398 3.840699 2.418942 3.420942 9 H 2.669531 2.151666 3.717621 2.764122 3.833935 10 H 3.840722 3.717516 4.922492 3.372913 4.284889 11 C 1.853120 2.311782 2.406472 2.617244 3.369032 12 H 2.314466 2.446518 2.605783 3.453733 4.207035 13 H 2.326561 3.108143 2.562455 2.825215 3.259480 14 C 2.745494 2.923401 3.622111 2.977102 3.881226 15 H 3.478954 3.857597 4.302597 3.356509 4.084181 16 H 3.473317 3.349342 4.332309 3.901069 4.875336 6 7 8 9 10 6 C 0.000000 7 H 1.086349 0.000000 8 C 1.457955 2.197822 0.000000 9 H 2.175327 3.055217 1.093237 0.000000 10 H 2.173296 2.467269 1.087482 1.796865 0.000000 11 C 2.976767 3.880731 2.745232 2.923720 3.621850 12 H 3.900945 4.875050 3.473493 3.350221 4.332581 13 H 3.355476 4.082829 3.478168 3.857521 4.301720 14 C 2.617224 3.368982 1.852706 2.311564 2.406091 15 H 2.825679 3.259884 2.326224 3.107926 2.561779 16 H 3.453823 4.207252 2.314312 2.446191 2.605933 11 12 13 14 15 11 C 0.000000 12 H 1.089051 0.000000 13 H 1.089548 1.802640 0.000000 14 C 1.488789 2.193032 2.190802 0.000000 15 H 2.190793 3.025566 2.426439 1.089569 0.000000 16 H 2.192963 2.433642 3.025731 1.089076 1.802615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992473 4.1388570 2.5689248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125494707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.606463938172E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=2.52D-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=1.89D-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 -0.061396212 0.018315860 -0.021385105 2 1 0.002782725 -0.001515577 0.000373221 3 1 -0.001776806 0.000988935 -0.001145137 4 6 0.001422685 0.006019617 -0.006256019 5 1 0.002388972 -0.001249629 0.003403781 6 6 0.001440531 -0.006006476 -0.006252687 7 1 0.002386452 0.001258827 0.003404883 8 6 -0.061322201 -0.018487239 -0.021359109 9 1 0.002777795 0.001523413 0.000371321 10 1 -0.001770359 -0.000993164 -0.001141847 11 6 0.059587917 -0.021665525 0.026353564 12 1 -0.001547977 0.001745260 -0.001487213 13 1 -0.001477159 0.001728646 0.000145334 14 6 0.059517520 0.021821779 0.026319982 15 1 -0.001476616 -0.001739149 0.000142033 16 1 -0.001537266 -0.001745577 -0.001487001 ------------------------------------------------------------------- Cartesian Forces: Max 0.061396212 RMS 0.019788398 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= -0.0038880875 Current lowest Hessian eigenvalue = 0.0003116647 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967193 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82884 # 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 0.215957 -1.372654 0.474696 2 1 0 0.138268 -1.080549 1.527300 3 1 0 0.207399 -2.457583 0.381096 4 6 0 1.245641 -0.672502 -0.298970 5 1 0 1.879663 -1.248226 -0.966214 6 6 0 1.243517 0.676068 -0.299099 7 1 0 1.875700 1.253646 -0.966482 8 6 0 0.211722 1.373210 0.474554 9 1 0 0.135269 1.081093 1.527267 10 1 0 0.200036 2.458120 0.380831 11 6 0 -1.352150 -0.752202 -0.195131 12 1 0 -2.080391 -1.214214 0.472505 13 1 0 -1.385450 -1.208962 -1.185567 14 6 0 -1.354451 0.748368 -0.194643 15 1 0 -1.389784 1.205641 -1.184794 16 1 0 -2.083954 1.207594 0.473577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095142 0.000000 3 H 1.088992 1.792981 0.000000 4 C 1.465954 2.174405 2.174155 0.000000 5 H 2.204455 3.046011 2.464601 1.085660 0.000000 6 C 2.419071 2.764600 3.369862 1.348571 2.133689 7 H 3.424792 3.832243 4.286306 2.133681 2.501875 8 C 2.745868 2.671068 3.831935 2.419145 3.424874 9 H 2.671197 2.161645 3.720368 2.764627 3.832243 10 H 3.831957 3.720267 4.915708 3.369897 4.286336 11 C 1.814549 2.301288 2.381712 2.601086 3.359348 12 H 2.301808 2.460266 2.605437 3.457038 4.213442 13 H 2.312525 3.114137 2.559424 2.827805 3.272708 14 C 2.722670 2.922026 3.612336 2.964832 3.878298 15 H 3.461202 3.862262 4.292110 3.355230 4.093717 16 H 3.456483 3.359198 4.323468 3.900999 4.879991 6 7 8 9 10 6 C 0.000000 7 H 1.085658 0.000000 8 C 1.465997 2.204473 0.000000 9 H 2.174367 3.045925 1.095163 0.000000 10 H 2.174136 2.464520 1.089013 1.792962 0.000000 11 C 2.964498 3.877812 2.722417 2.922335 3.612088 12 H 3.900885 4.879721 3.456668 3.360076 4.323747 13 H 3.354196 4.092375 3.460430 3.862176 4.291253 14 C 2.601072 3.359303 1.814153 2.301074 2.381354 15 H 2.828282 3.273125 2.312215 3.113933 2.558792 16 H 3.457111 4.213639 2.301643 2.459922 2.605576 11 12 13 14 15 11 C 0.000000 12 H 1.090655 0.000000 13 H 1.091193 1.797825 0.000000 14 C 1.500572 2.196316 2.194090 0.000000 15 H 2.194082 3.013184 2.414606 1.091213 0.000000 16 H 2.196249 2.421812 3.013372 1.090680 1.797797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196249 4.1871393 2.5869270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247418301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501229840600E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 -0.059593808 0.018322588 -0.022250227 2 1 0.002313483 -0.001435440 0.000026349 3 1 -0.001950099 0.001002230 -0.001255598 4 6 0.000211639 0.004446534 -0.005499942 5 1 0.002360414 -0.001271297 0.003569863 6 6 0.000225124 -0.004436793 -0.005496808 7 1 0.002357710 0.001280356 0.003570757 8 6 -0.059510858 -0.018484659 -0.022221222 9 1 0.002308556 0.001441721 0.000024815 10 1 -0.001943517 -0.001006804 -0.001252326 11 6 0.058729501 -0.019359214 0.026361682 12 1 -0.001074816 0.001774823 -0.001311838 13 1 -0.001014264 0.001772784 0.000362651 14 6 0.058658588 0.019509036 0.026324301 15 1 -0.001012912 -0.001781965 0.000359317 16 1 -0.001064742 -0.001773901 -0.001311773 ------------------------------------------------------------------- Cartesian Forces: Max 0.059593808 RMS 0.019354486 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660527 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09012 # 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 0.198745 -1.367309 0.468049 2 1 0 0.145575 -1.085398 1.527060 3 1 0 0.200309 -2.454098 0.376503 4 6 0 1.245540 -0.671357 -0.300481 5 1 0 1.887924 -1.252742 -0.953513 6 6 0 1.243420 0.674926 -0.300609 7 1 0 1.883952 1.258194 -0.953778 8 6 0 0.194537 1.367819 0.467916 9 1 0 0.142558 1.085961 1.527023 10 1 0 0.192969 2.454619 0.376249 11 6 0 -1.335056 -0.757556 -0.187406 12 1 0 -2.083522 -1.208072 0.468360 13 1 0 -1.388263 -1.202772 -1.184129 14 6 0 -1.337378 0.753766 -0.186929 15 1 0 -1.392592 1.199421 -1.183368 16 1 0 -2.087052 1.201456 0.469432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097181 0.000000 3 H 1.090639 1.788888 0.000000 4 C 1.473352 2.172846 2.174622 0.000000 5 H 2.210721 3.035956 2.461756 1.084950 0.000000 6 C 2.419277 2.764847 3.367099 1.346285 2.134847 7 H 3.428524 3.830005 4.287822 2.134838 2.510939 8 C 2.735131 2.672537 3.823015 2.419355 3.428609 9 H 2.672661 2.171361 3.722775 2.764870 3.829998 10 H 3.823034 3.722678 4.908722 3.367134 4.287850 11 C 1.775941 2.288918 2.356606 2.584510 3.349586 12 H 2.287816 2.470783 2.603249 3.458588 4.218543 13 H 2.296815 3.117207 2.554398 2.828454 3.284674 14 C 2.699561 2.918807 3.601712 2.952174 3.875086 15 H 3.442040 3.864295 4.280039 3.352468 4.102161 16 H 3.438521 3.366437 4.313204 3.899533 4.883471 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 C 1.473393 2.210736 0.000000 9 H 2.172806 3.035867 1.097202 0.000000 10 H 2.174601 2.461672 1.090660 1.788867 0.000000 11 C 2.951840 3.874608 2.699319 2.919104 3.601477 12 H 3.899428 4.883215 3.438716 3.367312 4.313490 13 H 3.351434 4.100830 3.441286 3.864202 4.279203 14 C 2.584503 3.349547 1.775569 2.288711 2.356275 15 H 2.828943 3.285103 2.296536 3.117015 2.553807 16 H 3.458647 4.218722 2.287646 2.470425 2.603381 11 12 13 14 15 11 C 0.000000 12 H 1.092335 0.000000 13 H 1.092933 1.792800 0.000000 14 C 1.511324 2.198850 2.196596 0.000000 15 H 2.196591 3.000269 2.402197 1.092954 0.000000 16 H 2.198787 2.409531 3.000480 1.092359 1.792771 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418288 4.2379382 2.6055003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616738228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000107 0.000000 0.000229 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.399661924567E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 -0.056259760 0.017645366 -0.022393246 2 1 0.001833563 -0.001340135 -0.000265672 3 1 -0.002058634 0.000972595 -0.001343195 4 6 -0.000862831 0.003221495 -0.004722919 5 1 0.002278136 -0.001256096 0.003665871 6 6 -0.000852090 -0.003214754 -0.004719938 7 1 0.002275425 0.001264800 0.003666539 8 6 -0.056169619 -0.017793489 -0.022361460 9 1 0.001828877 0.001344871 -0.000266737 10 1 -0.002052097 -0.000977317 -0.001339972 11 6 0.056255757 -0.016770759 0.025633331 12 1 -0.000627210 0.001749554 -0.001099098 13 1 -0.000579127 0.001769763 0.000528131 14 6 0.056184867 0.016909419 0.025592864 15 1 -0.000577161 -0.001777661 0.000524753 16 1 -0.000618096 -0.001747652 -0.001099251 ------------------------------------------------------------------- Cartesian Forces: Max 0.056259760 RMS 0.018427088 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488834 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35139 # 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 0.181707 -1.361940 0.461047 2 1 0 0.151587 -1.090200 1.525815 3 1 0 0.192490 -2.450578 0.371330 4 6 0 1.245119 -0.670480 -0.301842 5 1 0 1.896335 -1.257433 -0.939775 6 6 0 1.243003 0.674050 -0.301970 7 1 0 1.892352 1.262917 -0.940038 8 6 0 0.177527 1.362406 0.460924 9 1 0 0.148554 1.090778 1.525775 10 1 0 0.185175 2.451081 0.371088 11 6 0 -1.317890 -0.762407 -0.179528 12 1 0 -2.085260 -1.201716 0.464782 13 1 0 -1.389726 -1.196270 -1.182072 14 6 0 -1.320234 0.758658 -0.179064 15 1 0 -1.394047 1.192892 -1.181325 16 1 0 -2.088758 1.195108 0.465852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099310 0.000000 3 H 1.092382 1.784695 0.000000 4 C 1.480190 2.170785 2.174841 0.000000 5 H 2.216567 3.025102 2.458795 1.084229 0.000000 6 C 2.419463 2.764881 3.364552 1.344532 2.136414 7 H 3.432087 3.827252 4.289436 2.136406 2.520353 8 C 2.724349 2.673937 3.814065 2.419543 3.432173 9 H 2.674055 2.180981 3.725034 2.764899 3.827240 10 H 3.814083 3.724942 4.901664 3.364589 4.289464 11 C 1.737401 2.274864 2.331225 2.567572 3.339800 12 H 2.272625 2.478248 2.599334 3.458519 4.222438 13 H 2.279624 3.117619 2.547499 2.827308 3.295549 14 C 2.676285 2.913957 3.590329 2.939140 3.871642 15 H 3.421629 3.863949 4.266463 3.348260 4.109629 16 H 3.419580 3.371246 4.301634 3.896731 4.885868 6 7 8 9 10 6 C 0.000000 7 H 1.084228 0.000000 8 C 1.480229 2.216578 0.000000 9 H 2.170744 3.025012 1.099330 0.000000 10 H 2.174820 2.458707 1.092402 1.784675 0.000000 11 C 2.938804 3.871171 2.676057 2.914243 3.590109 12 H 3.896632 4.885625 3.419787 3.372116 4.301927 13 H 3.347229 4.108311 3.420898 3.863849 4.265652 14 C 2.567576 3.339770 1.737062 2.274668 2.330926 15 H 2.827807 3.295988 2.279377 3.117440 2.546952 16 H 3.458566 4.222601 2.272457 2.477879 2.599464 11 12 13 14 15 11 C 0.000000 12 H 1.094068 0.000000 13 H 1.094757 1.787715 0.000000 14 C 1.521067 2.200652 2.198317 0.000000 15 H 2.198316 2.986903 2.389167 1.094776 0.000000 16 H 2.200596 2.396828 2.987138 1.094091 1.787685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657163 4.2911138 2.6245568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218947470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000143 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.304278966436E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=9.99D-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 -0.051420604 0.016261009 -0.021765966 2 1 0.001378149 -0.001243363 -0.000487595 3 1 -0.002092876 0.000897815 -0.001406162 4 6 -0.001753604 0.002291924 -0.003945057 5 1 0.002151757 -0.001205025 0.003688793 6 6 -0.001744179 -0.002287631 -0.003942182 7 1 0.002149224 0.001213184 0.003689228 8 6 -0.051325977 -0.016390974 -0.021732008 9 1 0.001373891 0.001246686 -0.000488139 10 1 -0.002086579 -0.000902478 -0.001403028 11 6 0.052156993 -0.013959980 0.024151372 12 1 -0.000237024 0.001673845 -0.000864791 13 1 -0.000204890 0.001723654 0.000632611 14 6 0.052087325 0.014083040 0.024108937 15 1 -0.000202498 -0.001730396 0.000629193 16 1 -0.000229107 -0.001671309 -0.000865208 ------------------------------------------------------------------- Cartesian Forces: Max 0.052156993 RMS 0.016999722 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431062 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61268 # 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 0.164884 -1.356633 0.453692 2 1 0 0.156420 -1.095109 1.523670 3 1 0 0.183908 -2.447100 0.365425 4 6 0 1.244383 -0.669797 -0.303070 5 1 0 1.905011 -1.262324 -0.924729 6 6 0 1.242269 0.673368 -0.303196 7 1 0 1.901018 1.267841 -0.924992 8 6 0 0.160738 1.357057 0.453581 9 1 0 0.153371 1.095699 1.523628 10 1 0 0.176618 2.447585 0.365196 11 6 0 -1.300695 -0.766741 -0.171500 12 1 0 -2.085708 -1.195127 0.461825 13 1 0 -1.389954 -1.189386 -1.179496 14 6 0 -1.303063 0.763031 -0.171051 15 1 0 -1.394265 1.185982 -1.178763 16 1 0 -2.089175 1.188529 0.462893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101508 0.000000 3 H 1.094199 1.780496 0.000000 4 C 1.486522 2.168302 2.174925 0.000000 5 H 2.221932 3.013336 2.455685 1.083503 0.000000 6 C 2.419616 2.764783 3.362218 1.343167 2.138325 7 H 3.435519 3.824016 4.291204 2.138316 2.530167 8 C 2.713693 2.675487 3.805249 2.419699 3.435606 9 H 2.675598 2.190810 3.727438 2.764798 3.823999 10 H 3.805265 3.727352 4.894690 3.362256 4.291232 11 C 1.699047 2.259339 2.305633 2.550320 3.330092 12 H 2.256394 2.482873 2.593817 3.456955 4.225267 13 H 2.261149 3.115649 2.538833 2.824505 3.305605 14 C 2.652951 2.907724 3.578245 2.925732 3.868053 15 H 3.400109 3.861495 4.251403 3.342636 4.116303 16 H 3.399812 3.373863 4.288847 3.892645 4.887300 6 7 8 9 10 6 C 0.000000 7 H 1.083502 0.000000 8 C 1.486558 2.221936 0.000000 9 H 2.168260 3.013245 1.101527 0.000000 10 H 2.174903 2.455593 1.094218 1.780477 0.000000 11 C 2.925394 3.867589 2.652741 2.907997 3.578042 12 H 3.892553 4.887070 3.400034 3.374727 4.289149 13 H 3.341609 4.115001 3.399406 3.861391 4.250620 14 C 2.550337 3.330075 1.698749 2.259160 2.305372 15 H 2.825014 3.306054 2.260940 3.115484 2.538331 16 H 3.456994 4.225418 2.256235 2.482497 2.593951 11 12 13 14 15 11 C 0.000000 12 H 1.095838 0.000000 13 H 1.096655 1.782706 0.000000 14 C 1.529774 2.201692 2.199191 0.000000 15 H 2.199195 2.973096 2.375371 1.096671 0.000000 16 H 2.201644 2.383659 2.973353 1.095859 1.782678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911327 4.3465531 2.6439899 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9039573181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217709637497E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=7.02D-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= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-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 -0.045018383 0.014126666 -0.020305757 2 1 0.000972555 -0.001155697 -0.000630232 3 1 -0.002043162 0.000775348 -0.001442496 4 6 -0.002419557 0.001591425 -0.003166784 5 1 0.001986616 -0.001115651 0.003628952 6 6 -0.002410262 -0.001588899 -0.003163961 7 1 0.001984459 0.001123086 0.003629164 8 6 -0.044923436 -0.014234640 -0.020270837 9 1 0.000968851 0.001157824 -0.000630258 10 1 -0.002037332 -0.000779744 -0.001439509 11 6 0.046341172 -0.010939229 0.021868939 12 1 0.000072925 0.001548910 -0.000620993 13 1 0.000084130 0.001634459 0.000671307 14 6 0.046275149 0.011042521 0.021826260 15 1 0.000086782 -0.001640238 0.000667899 16 1 0.000079494 -0.001546140 -0.000621696 ------------------------------------------------------------------- Cartesian Forces: Max 0.046341172 RMS 0.015041403 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509001 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87396 # 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 0.148346 -1.351517 0.445959 2 1 0 0.160221 -1.100405 1.520702 3 1 0 0.174460 -2.443782 0.358499 4 6 0 1.243315 -0.669254 -0.304170 5 1 0 1.914186 -1.267464 -0.907898 6 6 0 1.241206 0.672826 -0.304296 7 1 0 1.910184 1.273015 -0.908160 8 6 0 0.144237 1.351903 0.445863 9 1 0 0.157155 1.101002 1.520661 10 1 0 0.167196 2.444246 0.358285 11 6 0 -1.283532 -0.770497 -0.163312 12 1 0 -2.084963 -1.188236 0.459573 13 1 0 -1.389078 -1.181974 -1.176488 14 6 0 -1.285925 0.766824 -0.162880 15 1 0 -1.393376 1.178544 -1.175771 16 1 0 -2.088402 1.181651 0.460637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103753 0.000000 3 H 1.096072 1.776395 0.000000 4 C 1.492359 2.165443 2.174979 0.000000 5 H 2.226698 3.000401 2.452373 1.082779 0.000000 6 C 2.419750 2.764687 3.360133 1.342082 2.140552 7 H 3.438878 3.820323 4.293221 2.140543 2.540482 8 C 2.703423 2.677564 3.796810 2.419834 3.438964 9 H 2.677669 2.201409 3.730471 2.764699 3.820299 10 H 3.796822 3.730391 4.888034 3.360173 4.293249 11 C 1.661045 2.242581 2.279893 2.532795 3.320660 12 H 2.239311 2.484866 2.586813 3.453995 4.227226 13 H 2.241596 3.111562 2.528438 2.820162 3.315268 14 C 2.629675 2.900402 3.565467 2.911931 3.864465 15 H 3.377592 3.857232 4.234778 3.335594 4.122460 16 H 3.379378 3.374585 4.274896 3.887302 4.887920 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492388 2.226695 0.000000 9 H 2.165402 3.000311 1.103770 0.000000 10 H 2.174957 2.452279 1.096089 1.776379 0.000000 11 C 2.911591 3.864009 2.629487 2.900665 3.565284 12 H 3.887216 4.887704 3.379619 3.375443 4.275208 13 H 3.334576 4.121177 3.376923 3.857127 4.234027 14 C 2.532830 3.320660 1.660798 2.242424 2.279675 15 H 2.820681 3.315728 2.241429 3.111415 2.527986 16 H 3.454028 4.227368 2.239170 2.484488 2.586956 11 12 13 14 15 11 C 0.000000 12 H 1.097626 0.000000 13 H 1.098625 1.777917 0.000000 14 C 1.537323 2.201856 2.199058 0.000000 15 H 2.199068 2.958765 2.360522 1.098639 0.000000 16 H 2.201820 2.369890 2.959046 1.097644 1.777892 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178989 4.4041741 2.6636493 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2063338141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000216 0.000000 0.000340 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.142791291008E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=8.60D-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=5.16D-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 -0.036956556 0.011186734 -0.017940766 2 1 0.000635995 -0.001085808 -0.000687610 3 1 -0.001896953 0.000602495 -0.001449191 4 6 -0.002808174 0.001057200 -0.002373570 5 1 0.001783350 -0.000980325 0.003466862 6 6 -0.002798126 -0.001055617 -0.002370725 7 1 0.001781792 0.000986865 0.003466884 8 6 -0.036867571 -0.011269431 -0.017907015 9 1 0.000632892 0.001087019 -0.000687192 10 1 -0.001891879 -0.000606431 -0.001446436 11 6 0.038665073 -0.007714295 0.018721764 12 1 0.000284737 0.001371146 -0.000377289 13 1 0.000267908 0.001496126 0.000642196 14 6 0.038606937 0.007794039 0.018681434 15 1 0.000270687 -0.001501154 0.000638916 16 1 0.000289888 -0.001368564 -0.000378263 ------------------------------------------------------------------- Cartesian Forces: Max 0.038665073 RMS 0.012510266 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813605 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13523 # 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 0.132228 -1.346833 0.437760 2 1 0 0.163191 -1.106655 1.516937 3 1 0 0.163919 -2.440831 0.349942 4 6 0 1.241876 -0.668813 -0.305126 5 1 0 1.924333 -1.272928 -0.888381 6 6 0 1.239772 0.672386 -0.305250 7 1 0 1.920323 1.278516 -0.888643 8 6 0 0.128161 1.347185 0.437680 9 1 0 0.160109 1.107258 1.516898 10 1 0 0.156682 2.441274 0.349742 11 6 0 -1.266512 -0.773525 -0.154928 12 1 0 -2.083103 -1.180913 0.458198 13 1 0 -1.387261 -1.173770 -1.173116 14 6 0 -1.268931 0.769885 -0.154515 15 1 0 -1.391543 1.170313 -1.172418 16 1 0 -2.086516 1.174341 0.459256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106014 0.000000 3 H 1.097974 1.772542 0.000000 4 C 1.497635 2.162216 2.175121 0.000000 5 H 2.230639 2.985769 2.448775 1.082076 0.000000 6 C 2.419910 2.764847 3.358401 1.341201 2.143108 7 H 3.442250 3.816198 4.295648 2.143099 2.551447 8 C 2.694022 2.680924 3.789201 2.419994 3.442334 9 H 2.681022 2.213915 3.735069 2.764854 3.816168 10 H 3.789209 3.734995 4.882111 3.358444 4.295677 11 C 1.623711 2.224896 2.254094 2.515062 3.311925 12 H 2.221630 2.484408 2.578415 3.449695 4.228627 13 H 2.221198 3.105607 2.516209 2.814383 3.325291 14 C 2.606633 2.892426 3.551934 2.897704 3.861163 15 H 3.354188 3.851547 4.216326 3.327082 4.128576 16 H 3.358512 3.373843 4.259797 3.880681 4.887960 6 7 8 9 10 6 C 0.000000 7 H 1.082077 0.000000 8 C 1.497657 2.230627 0.000000 9 H 2.162177 2.985684 1.106028 0.000000 10 H 2.175101 2.448681 1.097988 1.772530 0.000000 11 C 2.897364 3.860716 2.606474 2.892680 3.551775 12 H 3.880602 4.887760 3.358778 3.374696 4.260122 13 H 3.326077 4.127317 3.353562 3.851444 4.215614 14 C 2.515118 3.311947 1.623526 2.224769 2.253928 15 H 2.814912 3.325763 2.221081 3.105483 2.515813 16 H 3.449727 4.228764 2.221516 2.484036 2.578575 11 12 13 14 15 11 C 0.000000 12 H 1.099413 0.000000 13 H 1.100674 1.773537 0.000000 14 C 1.543412 2.200888 2.197577 0.000000 15 H 2.197595 2.943710 2.344086 1.100683 0.000000 16 H 2.200865 2.355257 2.944014 1.099428 1.773517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457232 4.4638856 2.6832463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5266666891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000262 0.000000 0.000405 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.825649724922E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-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=4.76D-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 -0.027176301 0.007397153 -0.014609427 2 1 0.000384172 -0.001041498 -0.000656100 3 1 -0.001634628 0.000378011 -0.001420676 4 6 -0.002831505 0.000634515 -0.001533042 5 1 0.001534705 -0.000782223 0.003165394 6 6 -0.002820200 -0.000632837 -0.001530087 7 1 0.001534001 0.000787687 0.003165299 8 6 -0.027102407 -0.007452350 -0.014580215 9 1 0.000381611 0.001042124 -0.000655406 10 1 -0.001630690 -0.000381307 -0.001418289 11 6 0.028990762 -0.004346084 0.014651738 12 1 0.000382532 0.001129588 -0.000142752 13 1 0.000325898 0.001292821 0.000546472 14 6 0.028947054 0.004399274 0.014617494 15 1 0.000328705 -0.001297276 0.000543537 16 1 0.000386290 -0.001127599 -0.000143939 ------------------------------------------------------------------- Cartesian Forces: Max 0.028990762 RMS 0.009378403 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002626056 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39645 # 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 0.116888 -1.343185 0.428840 2 1 0 0.165689 -1.115301 1.512283 3 1 0 0.151825 -2.438752 0.338216 4 6 0 1.239989 -0.668452 -0.305832 5 1 0 1.936559 -1.278763 -0.864272 6 6 0 1.237893 0.672027 -0.305954 7 1 0 1.932547 1.284393 -0.864536 8 6 0 0.112865 1.343508 0.428778 9 1 0 0.162587 1.115909 1.512249 10 1 0 0.144615 2.439171 0.338034 11 6 0 -1.249971 -0.775461 -0.146259 12 1 0 -2.080181 -1.172947 0.458158 13 1 0 -1.384844 -1.164278 -1.169405 14 6 0 -1.252414 0.771849 -0.145867 15 1 0 -1.389104 1.160785 -1.168730 16 1 0 -2.083567 1.166386 0.459204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108224 0.000000 3 H 1.099863 1.769222 0.000000 4 C 1.502119 2.158550 2.175513 0.000000 5 H 2.233269 2.968285 2.444755 1.081455 0.000000 6 C 2.420259 2.765890 3.357297 1.340481 2.146027 7 H 3.445809 3.811769 4.298765 2.146017 2.563159 8 C 2.686696 2.687474 3.783544 2.420339 3.445888 9 H 2.687565 2.231212 3.743538 2.765891 3.811729 10 H 3.783548 3.743471 4.877928 3.357340 4.298795 11 C 1.587878 2.206886 2.228516 2.497361 3.304970 12 H 2.203850 2.481620 2.568754 3.444085 4.230156 13 H 2.200363 3.098065 2.501711 2.807374 3.337354 14 C 2.584308 2.884755 3.537539 2.883076 3.858842 15 H 3.330182 3.845228 4.195475 3.317051 4.135713 16 H 3.337795 3.372570 4.243658 3.872717 4.887920 6 7 8 9 10 6 C 0.000000 7 H 1.081457 0.000000 8 C 1.502134 2.233248 0.000000 9 H 2.158512 2.968206 1.108234 0.000000 10 H 2.175494 2.444665 1.099873 1.769216 0.000000 11 C 2.882740 3.858411 2.584186 2.885004 3.537410 12 H 3.872649 4.887742 3.338092 3.373422 4.244000 13 H 3.316069 4.134491 3.329611 3.845135 4.194813 14 C 2.497443 3.305021 1.587765 2.206797 2.228410 15 H 2.807914 3.337840 2.200302 3.097969 2.501380 16 H 3.444119 4.230294 2.203772 2.481262 2.568941 11 12 13 14 15 11 C 0.000000 12 H 1.101165 0.000000 13 H 1.102813 1.769896 0.000000 14 C 1.547312 2.198244 2.194027 0.000000 15 H 2.194050 2.927569 2.325067 1.102817 0.000000 16 H 2.198235 2.339336 2.927896 1.101175 1.769882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737517 4.5252551 2.7019335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8576910800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000334 0.000000 0.000501 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.400068548666E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=5.94D-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 -0.015889711 0.002822875 -0.010337795 2 1 0.000229196 -0.001029238 -0.000538335 3 1 -0.001222359 0.000109859 -0.001344522 4 6 -0.002313975 0.000276363 -0.000581186 5 1 0.001213150 -0.000486014 0.002650414 6 6 -0.002301611 -0.000273209 -0.000578016 7 1 0.001213573 0.000490176 0.002650372 8 6 -0.015842902 -0.002850574 -0.010317848 9 1 0.000226954 0.001029647 -0.000537635 10 1 -0.001220077 -0.000112332 -0.001342734 11 6 0.017379455 -0.001112037 0.009688082 12 1 0.000351557 0.000801906 0.000070053 13 1 0.000230756 0.000990966 0.000393911 14 6 0.017358432 0.001137319 0.009664782 15 1 0.000233506 -0.000994891 0.000391681 16 1 0.000354057 -0.000800816 0.000068775 ------------------------------------------------------------------- Cartesian Forces: Max 0.017379455 RMS 0.005716127 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005015652 at pt 49 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65738 # 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 0.103793 -1.342765 0.418412 2 1 0 0.168660 -1.131404 1.506310 3 1 0 0.137648 -2.439307 0.318231 4 6 0 1.237734 -0.668178 -0.305652 5 1 0 1.953907 -1.284321 -0.831380 6 6 0 1.235655 0.671759 -0.305770 7 1 0 1.949907 1.290009 -0.831641 8 6 0 0.099808 1.343067 0.418368 9 1 0 0.165524 1.132020 1.506282 10 1 0 0.130455 2.439698 0.318069 11 6 0 -1.235600 -0.775440 -0.137195 12 1 0 -2.076327 -1.164370 0.461093 13 1 0 -1.383489 -1.152829 -1.165166 14 6 0 -1.238054 0.771843 -0.136824 15 1 0 -1.387709 1.149283 -1.164518 16 1 0 -2.079683 1.157817 0.462120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110136 0.000000 3 H 1.101629 1.767230 0.000000 4 C 1.505045 2.154230 2.176308 0.000000 5 H 2.233454 2.945384 2.440163 1.081168 0.000000 6 C 2.421540 2.770110 3.357637 1.339938 2.149046 7 H 3.449967 3.808163 4.302823 2.149035 2.574333 8 C 2.685835 2.703954 3.783888 2.421609 3.450032 9 H 2.704040 2.263427 3.763857 2.770100 3.808107 10 H 3.783887 3.763794 4.879010 3.357676 4.302850 11 C 1.557090 2.190837 2.204920 2.481384 3.303604 12 H 2.187823 2.476597 2.558820 3.437602 4.234106 13 H 2.180781 3.089727 2.483818 2.800797 3.356622 14 C 2.565231 2.881160 3.522941 2.869093 3.859900 15 H 3.307650 3.841503 4.171718 3.306625 4.147265 16 H 3.319998 3.374302 4.228068 3.863805 4.889481 6 7 8 9 10 6 C 0.000000 7 H 1.081171 0.000000 8 C 1.505052 2.233429 0.000000 9 H 2.154195 2.945313 1.110143 0.000000 10 H 2.176293 2.440087 1.101634 1.767229 0.000000 11 C 2.868781 3.859507 2.565159 2.881418 3.522852 12 H 3.863764 4.889346 3.320336 3.375163 4.228433 13 H 3.305692 4.146111 3.307151 3.841434 4.171123 14 C 2.481491 3.303690 1.557051 2.190788 2.204877 15 H 2.801343 3.357126 2.180777 3.089661 2.483558 16 H 3.437641 4.234252 2.187787 2.476266 2.559039 11 12 13 14 15 11 C 0.000000 12 H 1.102741 0.000000 13 H 1.104997 1.767732 0.000000 14 C 1.547286 2.192972 2.187008 0.000000 15 H 2.187028 2.910291 2.302116 1.104995 0.000000 16 H 2.192975 2.322190 2.910641 1.102746 1.767725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973129 4.5841660 2.7155795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1562676641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165432940955E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=9.06D-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=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004777229 -0.001787078 -0.005697720 2 1 0.000159518 -0.001035983 -0.000374951 3 1 -0.000623505 -0.000132930 -0.001187644 4 6 -0.000909116 -0.000042894 0.000583649 5 1 0.000730405 -0.000036417 0.001785305 6 6 -0.000897701 0.000049223 0.000587102 7 1 0.000732103 0.000038881 0.001785686 8 6 -0.004766900 0.001781308 -0.005691118 9 1 0.000157163 0.001036497 -0.000374570 10 1 -0.000623359 0.000131522 -0.001186824 11 6 0.005258085 0.000924882 0.004426354 12 1 0.000193327 0.000368545 0.000235613 13 1 -0.000046515 0.000538843 0.000229054 14 6 0.005262936 -0.000924183 0.004417588 15 1 -0.000044030 -0.000541948 0.000227979 16 1 0.000194817 -0.000368269 0.000234496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697720 RMS 0.002188788 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 = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014482430 at pt 37 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91529 # 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 0.098269 -1.350848 0.406043 2 1 0 0.172869 -1.165086 1.498701 3 1 0 0.126592 -2.446326 0.281432 4 6 0 1.237476 -0.668039 -0.301901 5 1 0 1.976673 -1.284563 -0.794825 6 6 0 1.235424 0.671640 -0.302008 7 1 0 1.972724 1.290331 -0.795064 8 6 0 0.094283 1.351145 0.406007 9 1 0 0.169650 1.165722 1.498675 10 1 0 0.119376 2.446691 0.281280 11 6 0 -1.230837 -0.773704 -0.129225 12 1 0 -2.072902 -1.158775 0.471135 13 1 0 -1.391004 -1.143353 -1.159655 14 6 0 -1.233269 0.770092 -0.128867 15 1 0 -1.395157 1.139721 -1.159031 16 1 0 -2.076220 1.152228 0.472130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110844 0.000000 3 H 1.102906 1.767898 0.000000 4 C 1.505060 2.150026 2.176383 0.000000 5 H 2.230444 2.920316 2.435328 1.081428 0.000000 6 C 2.425885 2.783009 3.360301 1.339681 2.149197 7 H 3.454283 3.811812 4.304609 2.149189 2.574897 8 C 2.701996 2.744372 3.799651 2.425929 3.454323 9 H 2.744460 2.330810 3.811879 2.782985 3.811741 10 H 3.799647 3.811812 4.893023 3.360327 4.304627 11 C 1.544710 2.184883 2.192924 2.476600 3.315436 12 H 2.180621 2.469700 2.555689 3.434677 4.244707 13 H 2.170806 3.084320 2.465272 2.805454 3.390323 14 C 2.560763 2.893288 3.516093 2.864043 3.868958 15 H 3.298895 3.851542 4.153359 3.306573 4.168818 16 H 3.316347 3.388539 4.223546 3.859156 4.895822 6 7 8 9 10 6 C 0.000000 7 H 1.081432 0.000000 8 C 1.505063 2.230428 0.000000 9 H 2.149989 2.920247 1.110849 0.000000 10 H 2.176372 2.435279 1.102909 1.767897 0.000000 11 C 2.863794 3.868641 2.560742 2.893578 3.516040 12 H 3.859170 4.895761 3.316720 3.389419 4.223921 13 H 3.305735 4.167783 3.298469 3.851517 4.152825 14 C 2.476715 3.315548 1.544703 2.184856 2.192910 15 H 2.805984 3.390838 2.170823 3.084266 2.465050 16 H 3.434712 4.244857 2.180602 2.469394 2.555915 11 12 13 14 15 11 C 0.000000 12 H 1.103533 0.000000 13 H 1.106381 1.767682 0.000000 14 C 1.543798 2.187582 2.179146 0.000000 15 H 2.179151 2.898252 2.283078 1.106377 0.000000 16 H 2.187583 2.311006 2.898610 1.103537 1.767679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963189 4.6134896 2.7083541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164451230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000490 0.000000 0.000344 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.587138720164E-03 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=9.05D-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 -0.000436143 -0.003137138 -0.003416389 2 1 0.000070004 -0.000932344 -0.000337044 3 1 -0.000154549 -0.000055346 -0.000940235 4 6 0.000617334 -0.000143074 0.001529488 5 1 0.000259031 0.000240323 0.000835114 6 6 0.000624208 0.000150767 0.001533011 7 1 0.000260653 -0.000239493 0.000836106 8 6 -0.000441992 0.003137322 -0.003415662 9 1 0.000067428 0.000932835 -0.000337001 10 1 -0.000155071 0.000054850 -0.000940234 11 6 -0.000133617 0.000303007 0.001845298 12 1 0.000075583 0.000070473 0.000304806 13 1 -0.000302781 0.000148635 0.000178228 14 6 -0.000125323 -0.000309912 0.001842685 15 1 -0.000301120 -0.000150700 0.000177822 16 1 0.000076355 -0.000070203 0.000304006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416389 RMS 0.001135378 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 = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029663977 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16564 # 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 0.097060 -1.361648 0.393601 2 1 0 0.175073 -1.203450 1.490336 3 1 0 0.122237 -2.454306 0.240757 4 6 0 1.240276 -0.667910 -0.295302 5 1 0 1.994208 -1.280586 -0.770747 6 6 0 1.238245 0.671536 -0.295394 7 1 0 1.990312 1.286418 -0.770949 8 6 0 0.093051 1.361946 0.393568 9 1 0 0.171743 1.204107 1.490311 10 1 0 0.114982 2.454658 0.240601 11 6 0 -1.232657 -0.773214 -0.123083 12 1 0 -2.069896 -1.156616 0.485739 13 1 0 -1.406797 -1.139458 -1.152909 14 6 0 -1.235065 0.769578 -0.122734 15 1 0 -1.410890 1.135739 -1.152301 16 1 0 -2.073186 1.150084 0.486697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110828 0.000000 3 H 1.103583 1.768863 0.000000 4 C 1.504261 2.147082 2.174529 0.000000 5 H 2.227430 2.903049 2.430027 1.081588 0.000000 6 C 2.431225 2.799060 3.362115 1.339447 2.146676 7 H 3.457287 3.822034 4.301891 2.146671 2.567007 8 C 2.723597 2.791216 3.819421 2.431251 3.457310 9 H 2.791317 2.407559 3.866240 2.799039 3.821970 10 H 3.819414 3.866161 4.908969 3.362129 4.301902 11 C 1.543167 2.184016 2.189563 2.481158 3.330098 12 H 2.178584 2.459938 2.559192 3.436000 4.255710 13 H 2.168559 3.081096 2.451342 2.822206 3.425318 14 C 2.565792 2.912615 3.516791 2.867659 3.879600 15 H 3.301616 3.869187 4.144817 3.319078 4.192720 16 H 3.320758 3.406036 4.227528 3.859489 4.902347 6 7 8 9 10 6 C 0.000000 7 H 1.081590 0.000000 8 C 1.504262 2.227420 0.000000 9 H 2.147045 2.902975 1.110834 0.000000 10 H 2.174520 2.429996 1.103585 1.768863 0.000000 11 C 2.867464 3.879348 2.565801 2.912932 3.516753 12 H 3.859548 4.902343 3.321143 3.406923 4.227893 13 H 3.318325 4.191792 3.301235 3.869198 4.144315 14 C 2.481268 3.330220 1.543166 2.183997 2.189551 15 H 2.822710 3.425829 2.168575 3.081038 2.451123 16 H 3.436022 4.255852 2.178564 2.459647 2.559405 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106798 1.767813 0.000000 14 C 1.542794 2.185727 2.176044 0.000000 15 H 2.176042 2.893502 2.275200 1.106795 0.000000 16 H 2.185725 2.306702 2.893852 1.103919 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809512 4.6164848 2.6886969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093847800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000105 0.000000 -0.000152 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.138597487052E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.000189502 -0.002407584 -0.002749961 2 1 0.000014915 -0.000741467 -0.000326700 3 1 -0.000065607 0.000061650 -0.000736631 4 6 0.000769094 -0.000060897 0.001576072 5 1 0.000216932 0.000129781 0.000456514 6 6 0.000772717 0.000066113 0.001579284 7 1 0.000217739 -0.000129123 0.000457367 8 6 -0.000195338 0.002407616 -0.002749207 9 1 0.000012604 0.000741770 -0.000326793 10 1 -0.000065665 -0.000062007 -0.000736702 11 6 -0.000517784 -0.000004424 0.001323209 12 1 0.000087077 0.000042829 0.000276025 13 1 -0.000316090 0.000064000 0.000180859 14 6 -0.000513518 -0.000000329 0.001320866 15 1 -0.000315023 -0.000065547 0.000180443 16 1 0.000087449 -0.000042379 0.000275356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749961 RMS 0.000917362 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025175265 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42626 # 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 0.096088 -1.371917 0.380555 2 1 0 0.176166 -1.241980 1.480873 3 1 0 0.118992 -2.460817 0.199162 4 6 0 1.244088 -0.667748 -0.287864 5 1 0 2.010422 -1.276668 -0.749233 6 6 0 1.242072 0.671394 -0.287942 7 1 0 2.006566 1.282558 -0.749398 8 6 0 0.092052 1.372213 0.380526 9 1 0 0.172716 1.242651 1.480849 10 1 0 0.111705 2.461157 0.199001 11 6 0 -1.235419 -0.773029 -0.117046 12 1 0 -2.066218 -1.154561 0.502373 13 1 0 -1.425470 -1.136927 -1.145128 14 6 0 -1.237810 0.769374 -0.116710 15 1 0 -1.429510 1.133121 -1.144535 16 1 0 -2.069485 1.148050 0.503290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110853 0.000000 3 H 1.104143 1.769637 0.000000 4 C 1.503510 2.144442 2.172127 0.000000 5 H 2.224897 2.887744 2.424700 1.082086 0.000000 6 C 2.436245 2.815290 3.362935 1.339144 2.144317 7 H 3.460196 3.833766 4.298321 2.144314 2.559229 8 C 2.744133 2.837577 3.837413 2.436263 3.460212 9 H 2.837690 2.484633 3.919348 2.815282 3.833718 10 H 3.837403 3.919257 4.921980 3.362942 4.298326 11 C 1.542461 2.183078 2.187017 2.487613 3.344965 12 H 2.176614 2.448140 2.563861 3.437963 4.266194 13 H 2.167502 3.077686 2.438270 2.842810 3.461446 14 C 2.571319 2.932088 3.517786 2.873053 3.890679 15 H 3.305838 3.887424 4.137605 3.335438 4.218587 16 H 3.324907 3.422114 4.231531 3.860417 4.908534 6 7 8 9 10 6 C 0.000000 7 H 1.082088 0.000000 8 C 1.503510 2.224889 0.000000 9 H 2.144406 2.887664 1.110857 0.000000 10 H 2.172118 2.424676 1.104145 1.769637 0.000000 11 C 2.872895 3.890472 2.571345 2.932418 3.517753 12 H 3.860504 4.908569 3.325291 3.422990 4.231879 13 H 3.334752 4.217746 3.305491 3.887459 4.137124 14 C 2.487717 3.345091 1.542463 2.183064 2.187006 15 H 2.843290 3.461948 2.167516 3.077623 2.438055 16 H 3.437973 4.266323 2.176594 2.447863 2.564065 11 12 13 14 15 11 C 0.000000 12 H 1.104297 0.000000 13 H 1.107020 1.767803 0.000000 14 C 1.542404 2.184272 2.174130 0.000000 15 H 2.174123 2.889842 2.270052 1.107017 0.000000 16 H 2.184268 2.302614 2.890183 1.104300 1.767800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664629 4.6144362 2.6679342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856827075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715955121450E-03 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=9.45D-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 -0.000133618 -0.001726156 -0.002148357 2 1 0.000000872 -0.000566310 -0.000314880 3 1 -0.000045312 0.000124001 -0.000555219 4 6 0.000643997 -0.000058444 0.001278639 5 1 0.000155974 0.000088510 0.000344336 6 6 0.000645693 0.000061735 0.001281114 7 1 0.000156402 -0.000088062 0.000344944 8 6 -0.000138431 0.001725976 -0.002147682 9 1 -0.000001014 0.000566452 -0.000314983 10 1 -0.000045054 -0.000124309 -0.000555225 11 6 -0.000456149 -0.000028723 0.001009597 12 1 0.000091031 0.000038414 0.000214026 13 1 -0.000256224 0.000045794 0.000171505 14 6 -0.000453841 0.000025947 0.001007583 15 1 -0.000255490 -0.000046906 0.000171096 16 1 0.000091164 -0.000037920 0.000213508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148357 RMS 0.000705438 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033017318 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68753 # 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 0.095120 -1.381515 0.367250 2 1 0 0.177001 -1.280048 1.470493 3 1 0 0.115898 -2.465892 0.157528 4 6 0 1.248153 -0.667578 -0.280245 5 1 0 2.026309 -1.273087 -0.727351 6 6 0 1.246146 0.671242 -0.280308 7 1 0 2.022484 1.279032 -0.727484 8 6 0 0.091055 1.381809 0.367224 9 1 0 0.173424 1.280730 1.470470 10 1 0 0.108588 2.466218 0.157366 11 6 0 -1.238370 -0.772838 -0.110981 12 1 0 -2.062076 -1.152503 0.519615 13 1 0 -1.444893 -1.134737 -1.136771 14 6 0 -1.240750 0.769168 -0.110657 15 1 0 -1.448888 1.130848 -1.136195 16 1 0 -2.065328 1.146018 0.520490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110921 0.000000 3 H 1.104666 1.770264 0.000000 4 C 1.502811 2.141862 2.169695 0.000000 5 H 2.222476 2.872371 2.419807 1.082623 0.000000 6 C 2.440902 2.831238 3.363148 1.338821 2.142175 7 H 3.462901 3.845231 4.294505 2.142172 2.552122 8 C 2.763327 2.882720 3.853491 2.440918 3.462914 9 H 2.882842 2.560780 3.970428 2.831245 3.845202 10 H 3.853477 3.970327 4.932115 3.363152 4.294506 11 C 1.541878 2.182108 2.184622 2.494500 3.359806 12 H 2.174663 2.435960 2.568982 3.439847 4.276022 13 H 2.166707 3.074001 2.425542 2.864327 3.498001 14 C 2.576506 2.951159 3.518243 2.878825 3.901896 15 H 3.310026 3.905222 4.130231 3.352762 4.245356 16 H 3.328580 3.437491 4.235019 3.861278 4.914334 6 7 8 9 10 6 C 0.000000 7 H 1.082625 0.000000 8 C 1.502810 2.222468 0.000000 9 H 2.141829 2.872286 1.110925 0.000000 10 H 2.169686 2.419786 1.104668 1.770263 0.000000 11 C 2.878691 3.901720 2.576539 2.951490 3.518209 12 H 3.861380 4.914392 3.328954 3.438344 4.235346 13 H 3.352130 4.244585 3.309704 3.905270 4.129766 14 C 2.494598 3.359930 1.541882 2.182097 2.184611 15 H 2.864784 3.498489 2.166719 3.073933 2.425334 16 H 3.439848 4.276136 2.174644 2.435698 2.569183 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.107189 1.767723 0.000000 14 C 1.542009 2.182806 2.172427 0.000000 15 H 2.172419 2.886416 2.265588 1.107186 0.000000 16 H 2.182802 2.298524 2.886745 1.104669 1.767720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537066 4.6108797 2.6477640 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651090526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115145187331E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-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=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089538 -0.001208977 -0.001582282 2 1 -0.000004726 -0.000417973 -0.000293832 3 1 -0.000031653 0.000160650 -0.000394960 4 6 0.000468015 -0.000067159 0.000957686 5 1 0.000090631 0.000069999 0.000268271 6 6 0.000468692 0.000069247 0.000959304 7 1 0.000090864 -0.000069764 0.000268660 8 6 -0.000093118 0.001208727 -0.001581757 9 1 -0.000006150 0.000417993 -0.000293901 10 1 -0.000031214 -0.000160863 -0.000394915 11 6 -0.000331030 -0.000039801 0.000744625 12 1 0.000084720 0.000031328 0.000149750 13 1 -0.000185459 0.000036015 0.000150616 14 6 -0.000329803 0.000038209 0.000743087 15 1 -0.000184955 -0.000036762 0.000150251 16 1 0.000084725 -0.000030868 0.000149396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582282 RMS 0.000516279 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045037189 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94884 # 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 0.094158 -1.390691 0.353802 2 1 0 0.177740 -1.318085 1.459293 3 1 0 0.112901 -2.469768 0.115790 4 6 0 1.252184 -0.667405 -0.272531 5 1 0 2.041749 -1.269721 -0.704982 6 6 0 1.250183 0.671085 -0.272582 7 1 0 2.037946 1.275719 -0.705088 8 6 0 0.090064 1.390981 0.353780 9 1 0 0.174037 1.318771 1.459271 10 1 0 0.105573 2.470080 0.115630 11 6 0 -1.241279 -0.772646 -0.104875 12 1 0 -2.057545 -1.150495 0.536999 13 1 0 -1.464401 -1.132666 -1.128017 14 6 0 -1.243648 0.768965 -0.104564 15 1 0 -1.468353 1.128697 -1.127458 16 1 0 -2.060785 1.144039 0.537832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111021 0.000000 3 H 1.105173 1.770757 0.000000 4 C 1.502152 2.139400 2.167319 0.000000 5 H 2.220083 2.856739 2.415416 1.083149 0.000000 6 C 2.445337 2.847160 3.362915 1.338491 2.140157 7 H 3.465445 3.856518 4.290491 2.140154 2.545443 8 C 2.781675 2.927265 3.868145 2.445352 3.465457 9 H 2.927392 2.636858 4.020162 2.847181 3.856505 10 H 3.868128 4.020054 4.939854 3.362916 4.290489 11 C 1.541349 2.181225 2.182366 2.501309 3.374239 12 H 2.172805 2.423884 2.574633 3.441370 4.284967 13 H 2.165980 3.070046 2.413043 2.885855 3.534237 14 C 2.581460 2.970146 3.518262 2.884537 3.912873 15 H 3.314045 3.922709 4.122497 3.370194 4.272202 16 H 3.332042 3.452844 4.238234 3.861837 4.919513 6 7 8 9 10 6 C 0.000000 7 H 1.083150 0.000000 8 C 1.502151 2.220075 0.000000 9 H 2.139370 2.856652 1.111025 0.000000 10 H 2.167309 2.415396 1.105175 1.770755 0.000000 11 C 2.884418 3.912719 2.581496 2.970471 3.518225 12 H 3.861948 4.919588 3.332401 3.453668 4.238538 13 H 3.369607 4.271489 3.313741 3.922764 4.122045 14 C 2.501401 3.374358 1.541354 2.181215 2.182356 15 H 2.886288 3.534705 2.165992 3.069974 2.412845 16 H 3.441362 4.285066 2.172788 2.423636 2.574830 11 12 13 14 15 11 C 0.000000 12 H 1.105017 0.000000 13 H 1.107347 1.767602 0.000000 14 C 1.541612 2.181366 2.170803 0.000000 15 H 2.170794 2.883103 2.261367 1.107345 0.000000 16 H 2.181362 2.294536 2.883420 1.105019 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416758 4.6071103 2.6283848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490182353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.146063609265E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=5.06D-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=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048631 -0.000807996 -0.001062043 2 1 -0.000008984 -0.000290411 -0.000272656 3 1 -0.000020039 0.000186861 -0.000253070 4 6 0.000290163 -0.000076704 0.000665574 5 1 0.000031602 0.000056957 0.000196862 6 6 0.000290329 0.000077947 0.000666470 7 1 0.000031737 -0.000056901 0.000197088 8 6 -0.000051033 0.000807804 -0.001061686 9 1 -0.000009974 0.000290363 -0.000272679 10 1 -0.000019487 -0.000186972 -0.000253013 11 6 -0.000200079 -0.000050925 0.000507841 12 1 0.000074958 0.000024539 0.000090754 13 1 -0.000118154 0.000028516 0.000126729 14 6 -0.000199479 0.000050037 0.000506849 15 1 -0.000117827 -0.000028963 0.000126427 16 1 0.000074900 -0.000024154 0.000090553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062043 RMS 0.000351353 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066037650 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21015 # 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 0.093214 -1.399619 0.340279 2 1 0 0.178400 -1.356422 1.447299 3 1 0 0.110012 -2.472575 0.073848 4 6 0 1.256028 -0.667234 -0.264728 5 1 0 2.056532 -1.266487 -0.682357 6 6 0 1.254031 0.670927 -0.264770 7 1 0 2.052747 1.272535 -0.682441 8 6 0 0.089091 1.399904 0.340261 9 1 0 0.174571 1.357109 1.447277 10 1 0 0.102672 2.472874 0.073693 11 6 0 -1.244015 -0.772465 -0.098742 12 1 0 -2.052633 -1.148531 0.554330 13 1 0 -1.483693 -1.130644 -1.118952 14 6 0 -1.246376 0.768774 -0.098442 15 1 0 -1.487607 1.126601 -1.118409 16 1 0 -2.055862 1.142103 0.555126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111133 0.000000 3 H 1.105668 1.771113 0.000000 4 C 1.501519 2.137124 2.165004 0.000000 5 H 2.217685 2.840933 2.411521 1.083662 0.000000 6 C 2.449641 2.863268 3.362298 1.338162 2.138214 7 H 3.467871 3.867865 4.286261 2.138211 2.539024 8 C 2.799526 2.971673 3.881689 2.449656 3.467883 9 H 2.971802 2.713533 4.069023 2.863298 3.867864 10 H 3.881669 4.068910 4.945454 3.362296 4.286256 11 C 1.540858 2.180484 2.180264 2.507757 3.387961 12 H 2.171065 2.412078 2.580889 3.442346 4.292848 13 H 2.165257 3.065807 2.400718 2.906978 3.569631 14 C 2.586292 2.989274 3.517928 2.889948 3.923321 15 H 3.317913 3.940030 4.114356 3.387351 4.298596 16 H 3.335422 3.468505 4.241289 3.861927 4.923866 6 7 8 9 10 6 C 0.000000 7 H 1.083664 0.000000 8 C 1.501518 2.217676 0.000000 9 H 2.137097 2.840845 1.111136 0.000000 10 H 2.164993 2.411503 1.105670 1.771111 0.000000 11 C 2.889842 3.923184 2.586327 2.989589 3.517886 12 H 3.862044 4.923952 3.335766 3.469297 4.241571 13 H 3.386801 4.297932 3.317624 3.940087 4.113915 14 C 2.507843 3.388073 1.540863 2.180476 2.180256 15 H 2.907391 3.570080 2.165269 3.065732 2.400530 16 H 3.442330 4.292931 2.171049 2.411844 2.581085 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107505 1.767452 0.000000 14 C 1.541241 2.179959 2.169228 0.000000 15 H 2.169218 2.879849 2.257248 1.107503 0.000000 16 H 2.179956 2.290636 2.880156 1.105348 1.767448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296515 4.6038753 2.6098555 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375793056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.165863861548E-02 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=4.97D-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=9.45D-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 -0.000013026 -0.000482408 -0.000597082 2 1 -0.000012654 -0.000177200 -0.000252942 3 1 -0.000010233 0.000206395 -0.000126862 4 6 0.000135019 -0.000085341 0.000405463 5 1 -0.000016817 0.000045856 0.000130879 6 6 0.000134905 0.000085945 0.000405829 7 1 -0.000016731 -0.000045946 0.000130993 8 6 -0.000014400 0.000482338 -0.000596911 9 1 -0.000013254 0.000177128 -0.000252941 10 1 -0.000009605 -0.000206429 -0.000126816 11 6 -0.000086692 -0.000060797 0.000298505 12 1 0.000063729 0.000018590 0.000039129 13 1 -0.000058780 0.000022193 0.000102936 14 6 -0.000086514 0.000060365 0.000298042 15 1 -0.000058599 -0.000022394 0.000102707 16 1 0.000063651 -0.000018294 0.000039071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597082 RMS 0.000211523 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109206887 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47148 # 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 0.092293 -1.408351 0.326702 2 1 0 0.178973 -1.395128 1.434482 3 1 0 0.107244 -2.474331 0.031697 4 6 0 1.259636 -0.667065 -0.256835 5 1 0 2.070600 -1.263353 -0.659575 6 6 0 1.257642 0.670771 -0.256870 7 1 0 2.066829 1.269446 -0.659646 8 6 0 0.088143 1.408633 0.326686 9 1 0 0.175021 1.395819 1.434458 10 1 0 0.099895 2.474617 0.031542 11 6 0 -1.246537 -0.772301 -0.092587 12 1 0 -2.047343 -1.146605 0.571552 13 1 0 -1.502674 -1.128652 -1.109609 14 6 0 -1.248892 0.768602 -0.092294 15 1 0 -1.506563 1.124541 -1.109070 16 1 0 -2.050559 1.140201 0.572327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106150 1.771336 0.000000 4 C 1.500903 2.135055 2.162746 0.000000 5 H 2.215280 2.825011 2.408130 1.084168 0.000000 6 C 2.453842 2.879607 3.361303 1.337838 2.136330 7 H 3.470197 3.879346 4.281798 2.136327 2.532801 8 C 2.816987 3.016047 3.894200 2.453858 3.470209 9 H 3.016179 2.790950 4.117086 2.879645 3.879354 10 H 3.894177 4.116968 4.948954 3.361299 4.281792 11 C 1.540398 2.179893 2.178319 2.513753 3.400883 12 H 2.169448 2.400603 2.587768 3.442716 4.299622 13 H 2.164518 3.061266 2.388570 2.927566 3.604020 14 C 2.591034 3.008583 3.517257 2.894983 3.933150 15 H 3.321645 3.957199 4.105802 3.404117 4.324370 16 H 3.338751 3.484540 4.244201 3.861491 4.927332 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500902 2.215271 0.000000 9 H 2.135031 2.824922 1.111248 0.000000 10 H 2.162735 2.408113 1.106151 1.771334 0.000000 11 C 2.894885 3.933025 2.591068 3.008894 3.517210 12 H 3.861615 4.927430 3.339087 3.485316 4.244466 13 H 3.403591 4.323736 3.321363 3.957258 4.105362 14 C 2.513836 3.400991 1.540404 2.179885 2.178313 15 H 2.927965 3.604457 2.164530 3.061185 2.388390 16 H 3.442692 4.299692 2.169434 2.400379 2.587966 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178586 2.167697 0.000000 15 H 2.167686 2.876637 2.253196 1.107665 0.000000 16 H 2.178584 2.286808 2.876939 1.105657 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174242 4.6014112 2.5921827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308584419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.175966555443E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-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=9.41D-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 0.000016747 -0.000211294 -0.000190072 2 1 -0.000015741 -0.000075253 -0.000233834 3 1 -0.000002131 0.000219711 -0.000015083 4 6 0.000011268 -0.000092952 0.000175516 5 1 -0.000055170 0.000036333 0.000072189 6 6 0.000011020 0.000093057 0.000175577 7 1 -0.000055107 -0.000036534 0.000072229 8 6 0.000016200 0.000211381 -0.000190083 9 1 -0.000016002 0.000075188 -0.000233873 10 1 -0.000001463 -0.000219743 -0.000015060 11 6 0.000001570 -0.000068645 0.000115691 12 1 0.000052047 0.000013508 -0.000005047 13 1 -0.000008380 0.000016721 0.000080611 14 6 0.000001432 0.000068579 0.000115733 15 1 -0.000008313 -0.000016735 0.000080526 16 1 0.000052023 -0.000013322 -0.000005021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233873 RMS 0.000105514 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228121057 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73283 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 0.372471 -1.414604 0.518595 2 1 0 0.025634 -1.036226 1.475512 3 1 0 0.248208 -2.483511 0.408740 4 6 0 1.233146 -0.709658 -0.278470 5 1 0 1.816603 -1.217635 -1.046337 6 6 0 1.230905 0.713153 -0.278622 7 1 0 1.812658 1.222796 -1.046672 8 6 0 0.368096 1.415627 0.518407 9 1 0 0.022669 1.036457 1.475545 10 1 0 0.240689 2.484159 0.408354 11 6 0 -1.498228 -0.685698 -0.256521 12 1 0 -1.998512 -1.252918 0.518807 13 1 0 -1.307285 -1.247251 -1.163460 14 6 0 -1.500360 0.681465 -0.255967 15 1 0 -1.311426 1.244364 -1.162517 16 1 0 -2.002393 1.246388 0.519925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085889 0.000000 3 H 1.081698 1.811678 0.000000 4 C 1.368585 2.154341 2.142175 0.000000 5 H 2.138534 3.098419 2.485871 1.089992 0.000000 6 C 2.428953 2.754993 3.414208 1.422813 2.158789 7 H 3.388227 3.828583 4.278135 2.158784 2.440434 8 C 2.830234 2.654225 3.902522 2.429025 3.388313 9 H 2.654395 2.072685 3.684986 2.755130 3.828710 10 H 3.902547 3.684859 4.967676 3.414259 4.278190 11 C 2.152121 2.333444 2.593212 2.731567 3.448894 12 H 2.376489 2.249312 2.564025 3.372594 4.123836 13 H 2.383044 2.964014 2.533715 2.743356 3.126224 14 C 2.915639 2.877001 3.676466 3.067211 3.903013 15 H 3.568159 3.734704 4.335708 3.327850 3.982399 16 H 3.566632 3.199432 4.357720 3.864229 4.807215 6 7 8 9 10 6 C 0.000000 7 H 1.089988 0.000000 8 C 1.368636 2.138554 0.000000 9 H 2.154405 3.098445 1.085911 0.000000 10 H 2.142178 2.485804 1.081714 1.811704 0.000000 11 C 3.066829 3.902391 2.915346 2.877325 3.676123 12 H 3.863995 4.806756 3.566786 3.200275 4.357977 13 H 3.326940 3.981058 3.567421 3.734762 4.334772 14 C 2.731543 3.448818 2.151691 2.333189 2.592736 15 H 2.743520 3.126306 2.382358 2.963512 2.532546 16 H 3.372867 4.124245 2.376523 2.249035 2.564360 11 12 13 14 15 11 C 0.000000 12 H 1.083123 0.000000 13 H 1.083669 1.818749 0.000000 14 C 1.367165 2.142491 2.140273 0.000000 15 H 2.140295 3.087937 2.491619 1.083690 0.000000 16 H 2.142430 2.499310 3.087911 1.083136 1.818805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833969 3.8273911 2.4373359 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9251469756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000877 0.000001 -0.002920 Rot= 0.999999 -0.000004 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.111878251134 A.U. after 17 cycles NFock= 16 Conv=0.88D-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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 0.010079762 -0.003785053 0.003816266 2 1 -0.000501237 0.000061603 -0.000615363 3 1 0.000426423 -0.000215627 0.000280938 4 6 -0.000149718 -0.002542374 0.000620747 5 1 -0.000235473 0.000163823 -0.000293930 6 6 -0.000172577 0.002566928 0.000646194 7 1 -0.000233618 -0.000164300 -0.000292453 8 6 0.010108330 0.003802012 0.003807351 9 1 -0.000493807 -0.000063980 -0.000623925 10 1 0.000424121 0.000212906 0.000282627 11 6 -0.010443076 0.002405368 -0.004158429 12 1 0.000454721 -0.000017362 0.000063628 13 1 0.000365858 -0.000025352 0.000286407 14 6 -0.010440408 -0.002442298 -0.004166614 15 1 0.000355552 0.000020414 0.000287393 16 1 0.000455146 0.000023291 0.000059162 ------------------------------------------------------------------- Cartesian Forces: Max 0.010443076 RMS 0.003363594 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 = 0.000023800 at pt 19 Maximum DWI gradient std dev = 0.033251997 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 0.389619 -1.420648 0.524319 2 1 0 0.015374 -1.034291 1.467266 3 1 0 0.257664 -2.488270 0.414449 4 6 0 1.232570 -0.714283 -0.277092 5 1 0 1.812781 -1.215035 -1.052366 6 6 0 1.230322 0.717797 -0.277231 7 1 0 1.808869 1.220198 -1.052681 8 6 0 0.385271 1.421720 0.524135 9 1 0 0.012470 1.034439 1.467281 10 1 0 0.250108 2.488931 0.414093 11 6 0 -1.515537 -0.680692 -0.263389 12 1 0 -1.991918 -1.254950 0.521464 13 1 0 -1.300578 -1.249340 -1.160272 14 6 0 -1.517670 0.676394 -0.262857 15 1 0 -1.304819 1.246411 -1.159380 16 1 0 -1.995805 1.248487 0.522522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085578 0.000000 3 H 1.081342 1.811404 0.000000 4 C 1.360800 2.150989 2.139089 0.000000 5 H 2.133917 3.100304 2.488184 1.090159 0.000000 6 C 2.433560 2.754847 3.421016 1.432082 2.162390 7 H 3.387517 3.827464 4.279188 2.162378 2.435237 8 C 2.842372 2.656749 3.913610 2.433596 3.387568 9 H 2.656854 2.068732 3.684842 2.754906 3.827515 10 H 3.913620 3.684748 4.977207 3.421045 4.279231 11 C 2.190352 2.337496 2.621268 2.748346 3.462038 12 H 2.387296 2.229899 2.567713 3.365610 4.117556 13 H 2.392480 2.946511 2.538270 2.735531 3.115417 14 C 2.941935 2.875759 3.691294 3.081883 3.910592 15 H 3.580387 3.720723 4.343517 3.325823 3.973613 16 H 3.579740 3.185665 4.364993 3.861897 4.801514 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 C 1.360811 2.133914 0.000000 9 H 2.150988 3.100285 1.085584 0.000000 10 H 2.139081 2.488141 1.081350 1.811415 0.000000 11 C 3.081510 3.909993 2.941667 2.876056 3.690934 12 H 3.861667 4.801070 3.579888 3.186446 4.365186 13 H 3.324882 3.972260 3.579647 3.720722 4.342570 14 C 2.748342 3.461994 2.189989 2.337284 2.620799 15 H 2.735793 3.115626 2.391937 2.946104 2.537218 16 H 3.365878 4.117961 2.387370 2.229698 2.567991 11 12 13 14 15 11 C 0.000000 12 H 1.082915 0.000000 13 H 1.083497 1.818301 0.000000 14 C 1.357088 2.137793 2.135634 0.000000 15 H 2.135633 3.090978 2.495754 1.083503 0.000000 16 H 2.137767 2.503440 3.090999 1.082923 1.818312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606975 3.7812640 2.4149735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312562252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000352 -0.000001 -0.000117 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.109544564528 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-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=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-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=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 0.015321088 -0.005862164 0.005789526 2 1 -0.000633160 0.000048866 -0.000721807 3 1 0.000835463 -0.000401915 0.000505795 4 6 -0.000037835 -0.003469042 0.000853655 5 1 -0.000278062 0.000218791 -0.000430694 6 6 -0.000039277 0.003473029 0.000852476 7 1 -0.000276728 -0.000219398 -0.000430646 8 6 0.015321534 0.005912541 0.005796135 9 1 -0.000632838 -0.000052416 -0.000721768 10 1 0.000833734 0.000404292 0.000506575 11 6 -0.016018856 0.003352249 -0.006360331 12 1 0.000435995 -0.000087095 0.000081013 13 1 0.000378055 -0.000084846 0.000285937 14 6 -0.016022126 -0.003406838 -0.006369169 15 1 0.000378482 0.000085205 0.000284124 16 1 0.000434532 0.000088741 0.000079179 ------------------------------------------------------------------- Cartesian Forces: Max 0.016022126 RMS 0.005111717 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 = 0.000017226 at pt 45 Maximum DWI gradient std dev = 0.020763241 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 0.406581 -1.427106 0.530553 2 1 0 0.007530 -1.033674 1.460005 3 1 0 0.269969 -2.493883 0.421533 4 6 0 1.232551 -0.718063 -0.276126 5 1 0 1.809755 -1.212464 -1.057965 6 6 0 1.230300 0.721580 -0.276266 7 1 0 1.805857 1.217619 -1.058281 8 6 0 0.402232 1.428233 0.530374 9 1 0 0.004627 1.033781 1.460020 10 1 0 0.262391 2.494580 0.421185 11 6 0 -1.533256 -0.676893 -0.270406 12 1 0 -1.988069 -1.256749 0.522835 13 1 0 -1.296582 -1.251126 -1.158016 14 6 0 -1.535390 0.672536 -0.269882 15 1 0 -1.300815 1.248198 -1.157132 16 1 0 -1.991979 1.250300 0.523873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085316 0.000000 3 H 1.081000 1.810941 0.000000 4 C 1.354880 2.148124 2.137014 0.000000 5 H 2.130342 3.101637 2.490359 1.090353 0.000000 6 C 2.438508 2.755125 3.427588 1.439644 2.165029 7 H 3.387763 3.826756 4.280660 2.165020 2.430087 8 C 2.855342 2.661012 3.925854 2.438535 3.387805 9 H 2.661098 2.067457 3.686906 2.755169 3.826794 10 H 3.925859 3.686824 4.988468 3.427612 4.280700 11 C 2.228749 2.344277 2.651764 2.766119 3.476033 12 H 2.400715 2.215957 2.576723 3.361684 4.113923 13 H 2.404787 2.932921 2.548235 2.731008 3.108189 14 C 2.969924 2.878240 3.709931 3.097629 3.919732 15 H 3.594542 3.710540 4.354620 3.325703 3.967410 16 H 3.594668 3.176620 4.375590 3.861612 4.797979 6 7 8 9 10 6 C 0.000000 7 H 1.090353 0.000000 8 C 1.354888 2.130339 0.000000 9 H 2.148122 3.101623 1.085321 0.000000 10 H 2.137010 2.490328 1.081006 1.810953 0.000000 11 C 3.097257 3.919132 2.969666 2.878517 3.709567 12 H 3.861380 4.797531 3.594820 3.177371 4.375771 13 H 3.324783 3.966078 3.593827 3.710533 4.353686 14 C 2.766133 3.476007 2.228423 2.344080 2.651308 15 H 2.731263 3.108395 2.404259 2.932513 2.547188 16 H 3.361972 4.114346 2.400823 2.215782 2.577007 11 12 13 14 15 11 C 0.000000 12 H 1.082738 0.000000 13 H 1.083332 1.817539 0.000000 14 C 1.349431 2.134353 2.132202 0.000000 15 H 2.132202 3.093440 2.499327 1.083339 0.000000 16 H 2.134334 2.507053 3.093454 1.082743 1.817551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353241 3.7316345 2.3907908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4976516064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106581283738 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-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=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-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 0.017288350 -0.006975073 0.006926253 2 1 -0.000504700 -0.000057679 -0.000663846 3 1 0.001227884 -0.000537347 0.000697800 4 6 0.000419273 -0.003229550 0.000644384 5 1 -0.000230720 0.000234172 -0.000448429 6 6 0.000416528 0.003234591 0.000644412 7 1 -0.000229536 -0.000234862 -0.000448457 8 6 0.017285664 0.007030796 0.006931505 9 1 -0.000504836 0.000054966 -0.000664090 10 1 0.001226035 0.000541031 0.000698366 11 6 -0.018577903 0.002814446 -0.007352574 12 1 0.000206212 -0.000098633 -0.000001257 13 1 0.000177742 -0.000094768 0.000199624 14 6 -0.018582905 -0.002875755 -0.007360366 15 1 0.000178642 0.000094258 0.000199410 16 1 0.000204270 0.000099408 -0.000002735 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582905 RMS 0.005837367 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 = 0.000010751 at pt 45 Maximum DWI gradient std dev = 0.011156855 at pt 47 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78347 # 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 0.423281 -1.433822 0.537152 2 1 0 0.002396 -1.034571 1.454088 3 1 0 0.285488 -2.500312 0.430021 4 6 0 1.233017 -0.721055 -0.275510 5 1 0 1.807639 -1.209978 -1.062974 6 6 0 1.230763 0.724577 -0.275650 7 1 0 1.803753 1.215126 -1.063291 8 6 0 0.418928 1.435002 0.536977 9 1 0 -0.000510 1.034651 1.454101 10 1 0 0.277889 2.501056 0.429678 11 6 0 -1.551246 -0.674187 -0.277508 12 1 0 -1.987390 -1.258278 0.522809 13 1 0 -1.295631 -1.252628 -1.156868 14 6 0 -1.553385 0.669771 -0.276991 15 1 0 -1.299854 1.249694 -1.155985 16 1 0 -1.991324 1.251831 0.523831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085042 0.000000 3 H 1.080679 1.810318 0.000000 4 C 1.350603 2.145746 2.135730 0.000000 5 H 2.127664 3.102461 2.492176 1.090566 0.000000 6 C 2.443636 2.755989 3.433865 1.445634 2.166833 7 H 3.388811 3.826645 4.282475 2.166826 2.425106 8 C 2.868827 2.667092 3.939028 2.443657 3.388846 9 H 2.667162 2.069223 3.691409 2.756020 3.826673 10 H 3.939029 3.691337 5.001374 3.433884 4.282513 11 C 2.267040 2.354167 2.684943 2.784658 3.490865 12 H 2.417097 2.208297 2.591762 3.361093 4.113306 13 H 2.420163 2.923955 2.564150 2.730095 3.104982 14 C 2.999189 2.884765 3.732391 3.114231 3.930357 15 H 3.610701 3.704889 4.369356 3.327840 3.964233 16 H 3.611540 3.173000 4.389903 3.863625 4.796933 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.350608 2.127661 0.000000 9 H 2.145744 3.102450 1.085047 0.000000 10 H 2.135728 2.492154 1.080683 1.810330 0.000000 11 C 3.113859 3.929755 2.998941 2.885026 3.732025 12 H 3.863387 4.796479 3.611694 3.173724 4.390075 13 H 3.326943 3.962921 3.610011 3.704881 4.368436 14 C 2.784688 3.490853 2.266747 2.353983 2.684502 15 H 2.730340 3.105183 2.419643 2.923540 2.563104 16 H 3.361400 4.113746 2.417238 2.208146 2.592056 11 12 13 14 15 11 C 0.000000 12 H 1.082539 0.000000 13 H 1.083147 1.816556 0.000000 14 C 1.343959 2.131997 2.129844 0.000000 15 H 2.129845 3.095316 2.502326 1.083153 0.000000 16 H 2.131984 2.510112 3.095327 1.082543 1.816568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079679 3.6791340 2.3651388 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2273898126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000402 0.000000 -0.000059 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.103398835731 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=9.21D-06 Max=9.91D-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=6.42D-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 0.017520960 -0.007259236 0.007296337 2 1 -0.000293556 -0.000181941 -0.000528358 3 1 0.001539823 -0.000613461 0.000828224 4 6 0.000806864 -0.002652067 0.000421977 5 1 -0.000155963 0.000227479 -0.000408093 6 6 0.000805106 0.002657225 0.000422095 7 1 -0.000154891 -0.000228010 -0.000408138 8 6 0.017515678 0.007315690 0.007301090 9 1 -0.000294102 0.000180181 -0.000528585 10 1 0.001538006 0.000618190 0.000828642 11 6 -0.019255102 0.002057433 -0.007592243 12 1 -0.000076559 -0.000093566 -0.000104709 13 1 -0.000078671 -0.000087867 0.000087959 14 6 -0.019261359 -0.002120205 -0.007598325 15 1 -0.000077637 0.000086846 0.000088072 16 1 -0.000078598 0.000093308 -0.000105946 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261359 RMS 0.005979826 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007658233 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04467 # 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 0.439707 -1.440574 0.543914 2 1 0 -0.000219 -1.036896 1.449571 3 1 0 0.304005 -2.507333 0.439666 4 6 0 1.233833 -0.723413 -0.275114 5 1 0 1.806351 -1.207587 -1.067354 6 6 0 1.231578 0.726939 -0.275254 7 1 0 1.802477 1.212730 -1.067671 8 6 0 0.435348 1.441808 0.543744 9 1 0 -0.003133 1.036959 1.449584 10 1 0 0.296386 2.508134 0.439327 11 6 0 -1.569352 -0.672270 -0.284625 12 1 0 -1.989708 -1.259577 0.521494 13 1 0 -1.297551 -1.253884 -1.156781 14 6 0 -1.571496 0.667795 -0.284113 15 1 0 -1.301763 1.250938 -1.155897 16 1 0 -1.993665 1.253121 0.522503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084761 0.000000 3 H 1.080397 1.809599 0.000000 4 C 1.347503 2.143758 2.134916 0.000000 5 H 2.125602 3.102861 2.493490 1.090800 0.000000 6 C 2.448716 2.757437 3.439770 1.450354 2.167990 7 H 3.390336 3.827145 4.284432 2.167983 2.420321 8 C 2.882385 2.674736 3.952695 2.448731 3.390365 9 H 2.674793 2.073857 3.698145 2.757458 3.827165 10 H 3.952692 3.698081 5.015473 3.439786 4.284468 11 C 2.305013 2.366974 2.720574 2.803668 3.506365 12 H 2.436251 2.206577 2.612415 3.363522 4.115484 13 H 2.438295 2.919457 2.585490 2.732516 3.105535 14 C 3.029156 2.894916 3.758031 3.131359 3.942128 15 H 3.628541 3.703601 4.387358 3.332130 3.963907 16 H 3.630117 3.174501 4.407626 3.867767 4.798213 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347507 2.125600 0.000000 9 H 2.143755 3.102853 1.084765 0.000000 10 H 2.134915 2.493476 1.080400 1.809609 0.000000 11 C 3.130987 3.941524 3.028917 2.895166 3.757666 12 H 3.867524 4.797751 3.630272 3.175203 4.407792 13 H 3.331252 3.962612 3.627875 3.703596 4.386454 14 C 2.803711 3.506367 2.304749 2.366802 2.720147 15 H 2.732750 3.105728 2.437779 2.919034 2.584447 16 H 3.363848 4.115942 2.436423 2.206450 2.612721 11 12 13 14 15 11 C 0.000000 12 H 1.082339 0.000000 13 H 1.082963 1.815412 0.000000 14 C 1.340066 2.130415 2.128249 0.000000 15 H 2.128249 3.096707 2.504825 1.082968 0.000000 16 H 2.130405 2.512702 3.096715 1.082341 1.815423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798126 3.6248469 2.3386108 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9304550089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100218708959 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-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=2.00D-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=3.24D-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 0.016870012 -0.007016105 0.007166897 2 1 -0.000087407 -0.000289598 -0.000377857 3 1 0.001751871 -0.000636387 0.000895914 4 6 0.001062805 -0.002055412 0.000275214 5 1 -0.000083209 0.000211347 -0.000345835 6 6 0.001062076 0.002060594 0.000275558 7 1 -0.000082233 -0.000211674 -0.000345852 8 6 0.016863377 0.007070311 0.007170996 9 1 -0.000088208 0.000288715 -0.000378035 10 1 0.001750181 0.000641836 0.000896227 11 6 -0.018865680 0.001417236 -0.007402939 12 1 -0.000330038 -0.000082404 -0.000196202 13 1 -0.000310149 -0.000075121 -0.000014754 14 6 -0.018872154 -0.001478222 -0.007407623 15 1 -0.000309248 0.000073587 -0.000014498 16 1 -0.000331996 0.000081297 -0.000197212 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872154 RMS 0.005805304 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= -0.0001503348 Current lowest Hessian eigenvalue = 0.0000209956 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492117 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30590 # 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 0.455870 -1.447211 0.550703 2 1 0 -0.000644 -1.040482 1.446384 3 1 0 0.325159 -2.514713 0.450182 4 6 0 1.234907 -0.725270 -0.274837 5 1 0 1.805780 -1.205288 -1.071129 6 6 0 1.232650 0.728801 -0.274976 7 1 0 1.801916 1.210429 -1.071447 8 6 0 0.451505 1.448496 0.550537 9 1 0 -0.003567 1.040538 1.446396 10 1 0 0.317522 2.515579 0.449847 11 6 0 -1.587481 -0.670901 -0.291712 12 1 0 -1.994701 -1.260687 0.519064 13 1 0 -1.302001 -1.254933 -1.157645 14 6 0 -1.589630 0.666368 -0.291205 15 1 0 -1.306204 1.251968 -1.156758 16 1 0 -1.998679 1.254213 0.520062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084471 0.000000 3 H 1.080162 1.808846 0.000000 4 C 1.345219 2.142090 2.134339 0.000000 5 H 2.123941 3.102934 2.494237 1.091052 0.000000 6 C 2.453603 2.759431 3.445255 1.454073 2.168649 7 H 3.392088 3.828223 4.286356 2.168644 2.415719 8 C 2.895710 2.683653 3.966492 2.453614 3.392113 9 H 2.683699 2.081021 3.706792 2.759445 3.828237 10 H 3.966487 3.706735 5.030298 3.445267 4.286389 11 C 2.342563 2.382356 2.758304 2.822961 3.522396 12 H 2.457862 2.210130 2.638006 3.368578 4.120126 13 H 2.458767 2.918988 2.611476 2.737845 3.109381 14 C 3.059427 2.908165 3.786205 3.148799 3.954767 15 H 3.647725 3.706233 4.408116 3.338338 3.966091 16 H 3.650129 3.180541 4.428308 3.873797 4.801556 6 7 8 9 10 6 C 0.000000 7 H 1.091051 0.000000 8 C 1.345222 2.123939 0.000000 9 H 2.142087 3.102928 1.084474 0.000000 10 H 2.134339 2.494229 1.080165 1.808855 0.000000 11 C 3.148426 3.954162 3.059197 2.908405 3.785842 12 H 3.873546 4.801087 3.650285 3.181224 4.428470 13 H 3.337479 3.964813 3.647081 3.706231 4.407227 14 C 2.823018 3.522409 2.342325 2.382195 2.757892 15 H 2.738070 3.109568 2.458255 2.918557 2.610436 16 H 3.368922 4.120600 2.458063 2.210028 2.638325 11 12 13 14 15 11 C 0.000000 12 H 1.082144 0.000000 13 H 1.082789 1.814172 0.000000 14 C 1.337270 2.129356 2.127169 0.000000 15 H 2.127169 3.097716 2.506905 1.082793 0.000000 16 H 2.129349 2.514904 3.097722 1.082145 1.814181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517255 3.5695982 2.3116448 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6154231918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000435 0.000000 0.000005 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.971584055956E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=6.88D-06 Max=6.89D-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=4.16D-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 0.015793824 -0.006480600 0.006750849 2 1 0.000078254 -0.000367052 -0.000242555 3 1 0.001864779 -0.000618231 0.000909675 4 6 0.001208657 -0.001547819 0.000204455 5 1 -0.000023898 0.000192106 -0.000281506 6 6 0.001208721 0.001552886 0.000205029 7 1 -0.000023009 -0.000192248 -0.000281479 8 6 0.015786657 0.006531151 0.006754263 9 1 0.000077295 0.000366868 -0.000242673 10 1 0.001863280 0.000624074 0.000909906 11 6 -0.017905503 0.000956601 -0.006983281 12 1 -0.000523531 -0.000070149 -0.000262439 13 1 -0.000484722 -0.000061614 -0.000095226 14 6 -0.017911474 -0.001014093 -0.006986843 15 1 -0.000484007 0.000059701 -0.000094925 16 1 -0.000525320 0.000068419 -0.000263250 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911474 RMS 0.005466716 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118702 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56715 # 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 0.471795 -1.453635 0.557436 2 1 0 0.000757 -1.045123 1.444382 3 1 0 0.348509 -2.522236 0.461285 4 6 0 1.236183 -0.726736 -0.274609 5 1 0 1.805805 -1.203068 -1.074364 6 6 0 1.233926 0.730273 -0.274748 7 1 0 1.801952 1.208208 -1.074681 8 6 0 0.467423 1.454972 0.557272 9 1 0 -0.002179 1.045178 1.444393 10 1 0 0.340853 2.523175 0.460952 11 6 0 -1.605590 -0.669907 -0.298744 12 1 0 -2.001990 -1.261641 0.515720 13 1 0 -1.308576 -1.255811 -1.159319 14 6 0 -1.607745 0.665315 -0.298240 15 1 0 -1.312771 1.252822 -1.158428 16 1 0 -2.005990 1.255143 0.516709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.079978 1.808114 0.000000 4 C 1.343491 2.140696 2.133852 0.000000 5 H 2.122531 3.102778 2.494421 1.091315 0.000000 6 C 2.458217 2.761910 3.450293 1.457011 2.168926 7 H 3.393896 3.829815 4.288112 2.168921 2.411279 8 C 2.908610 2.693550 3.980142 2.458225 3.393918 9 H 2.693588 2.090303 3.716978 2.761918 3.829824 10 H 3.980135 3.716927 5.045417 3.450303 4.288142 11 C 2.379665 2.399922 2.797726 2.842444 3.538851 12 H 2.481575 2.218172 2.667753 3.375872 4.126876 13 H 2.481149 2.921986 2.641234 2.745619 3.115985 14 C 3.089761 2.923971 3.816319 3.166432 3.968066 15 H 3.667939 3.712213 4.431070 3.346185 3.970388 16 H 3.671316 3.190429 4.451441 3.881458 4.806672 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343493 2.122530 0.000000 9 H 2.140693 3.102773 1.084177 0.000000 10 H 2.133853 2.494417 1.079979 1.808121 0.000000 11 C 3.166060 3.967460 3.089540 2.924205 3.815960 12 H 3.881201 4.806195 3.671473 3.191097 4.451601 13 H 3.345342 3.969123 3.667315 3.712215 4.430195 14 C 2.842511 3.538874 2.379450 2.399773 2.797329 15 H 2.745836 3.116168 2.480642 2.921549 2.640201 16 H 3.376233 4.127366 2.481803 2.218094 2.668087 11 12 13 14 15 11 C 0.000000 12 H 1.081959 0.000000 13 H 1.082631 1.812902 0.000000 14 C 1.335224 2.128643 2.126426 0.000000 15 H 2.126426 3.098439 2.508637 1.082635 0.000000 16 H 2.128638 2.516788 3.098443 1.081960 1.812910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242849 3.5139623 2.2845361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2889537368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.942799846290E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=6.19D-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 0.014533363 -0.005812000 0.006194841 2 1 0.000197241 -0.000412733 -0.000133349 3 1 0.001890820 -0.000571876 0.000882423 4 6 0.001284153 -0.001146709 0.000184900 5 1 0.000019624 0.000172582 -0.000224308 6 6 0.001284738 0.001151590 0.000185666 7 1 0.000020430 -0.000172579 -0.000224241 8 6 0.014526196 0.005858307 0.006197605 9 1 0.000196197 0.000413056 -0.000133411 10 1 0.001889541 0.000577837 0.000882587 11 6 -0.016665374 0.000643153 -0.006451214 12 1 -0.000654162 -0.000058488 -0.000302364 13 1 -0.000598540 -0.000049211 -0.000151277 14 6 -0.016670492 -0.000696348 -0.006453877 15 1 -0.000597992 0.000047071 -0.000150975 16 1 -0.000655743 0.000056348 -0.000303005 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670492 RMS 0.005051250 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252221 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82843 # 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 0.487513 -1.459794 0.564067 2 1 0 0.003656 -1.050606 1.443402 3 1 0 0.373590 -2.529716 0.472721 4 6 0 1.237637 -0.727897 -0.274383 5 1 0 1.806313 -1.200915 -1.077144 6 6 0 1.235382 0.731439 -0.274520 7 1 0 1.802470 1.206056 -1.077460 8 6 0 0.483133 1.461180 0.563907 9 1 0 0.000707 1.050667 1.443413 10 1 0 0.365919 2.530733 0.472389 11 6 0 -1.623675 -0.669170 -0.305709 12 1 0 -2.011226 -1.262465 0.511647 13 1 0 -1.316885 -1.256548 -1.161662 14 6 0 -1.625835 0.664521 -0.305207 15 1 0 -1.321075 1.253530 -1.160768 16 1 0 -2.015245 1.255937 0.512628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 H 1.079840 1.807440 0.000000 4 C 1.342147 2.139541 2.133376 0.000000 5 H 2.121279 3.102469 2.494090 1.091587 0.000000 6 C 2.462527 2.764795 3.454879 1.459338 2.168908 7 H 3.395656 3.831840 4.289610 2.168904 2.406975 8 C 2.920978 2.704160 3.993440 2.462532 3.395674 9 H 2.704190 2.101275 3.728328 2.764798 3.831846 10 H 3.993432 3.728282 5.060455 3.454886 4.289637 11 C 2.416343 2.419316 2.838424 2.862086 3.555655 12 H 2.507067 2.229978 2.700886 3.385073 4.135414 13 H 2.505056 2.927900 2.673924 2.755417 3.124837 14 C 3.120031 2.941859 3.847859 3.184219 3.981881 15 H 3.688926 3.720975 4.455684 3.355404 3.976411 16 H 3.693459 3.203505 4.476527 3.890531 4.813294 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342147 2.121278 0.000000 9 H 2.139538 3.102466 1.083876 0.000000 10 H 2.133378 2.494089 1.079842 1.807446 0.000000 11 C 3.183847 3.981274 3.119817 2.942088 3.847505 12 H 3.890267 4.812810 3.693616 3.204160 4.476686 13 H 3.354576 3.975159 3.688319 3.720981 4.454823 14 C 2.862164 3.555687 2.416148 2.419177 2.838043 15 H 2.755627 3.125016 2.504553 2.927459 2.672900 16 H 3.385451 4.135918 2.507319 2.229924 2.701234 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082492 1.811659 0.000000 14 C 1.333692 2.128157 2.125904 0.000000 15 H 2.125904 3.098954 2.510081 1.082495 0.000000 16 H 2.128153 2.518406 3.098956 1.081789 1.811665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978429 3.4583011 2.2574645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9557964619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000445 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.916146552139E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=2.75D-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=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-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 0.013216751 -0.005105755 0.005587588 2 1 0.000275963 -0.000430486 -0.000050697 3 1 0.001846861 -0.000508669 0.000827015 4 6 0.001320848 -0.000840864 0.000193960 5 1 0.000048863 0.000153833 -0.000177244 6 6 0.001321714 0.000845548 0.000194860 7 1 0.000049591 -0.000153724 -0.000177145 8 6 0.013209927 0.005147697 0.005589772 9 1 0.000274887 0.000431161 -0.000050724 10 1 0.001845814 0.000514484 0.000827131 11 6 -0.015311977 0.000432942 -0.005875172 12 1 -0.000730877 -0.000047837 -0.000320293 13 1 -0.000660194 -0.000038476 -0.000185715 14 6 -0.015316161 -0.000481563 -0.005877115 15 1 -0.000659773 0.000036244 -0.000185432 16 1 -0.000732238 0.000045465 -0.000320789 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316161 RMS 0.004608196 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727234 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08972 # 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 0.503054 -1.465658 0.570579 2 1 0 0.007802 -1.056727 1.443294 3 1 0 0.399950 -2.537000 0.484277 4 6 0 1.239272 -0.728818 -0.274127 5 1 0 1.807206 -1.198821 -1.079555 6 6 0 1.237017 0.732365 -0.274263 7 1 0 1.803373 1.203964 -1.079869 8 6 0 0.498665 1.467093 0.570420 9 1 0 0.004837 1.056799 1.443305 10 1 0 0.392264 2.538100 0.483947 11 6 0 -1.641750 -0.668612 -0.312603 12 1 0 -2.022113 -1.263175 0.507001 13 1 0 -1.326598 -1.257166 -1.164547 14 6 0 -1.643914 0.663906 -0.312103 15 1 0 -1.330781 1.254116 -1.163649 16 1 0 -2.026151 1.256611 0.507974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079746 1.806849 0.000000 4 C 1.341073 2.138593 2.132876 0.000000 5 H 2.120131 3.102066 2.493324 1.091864 0.000000 6 C 2.466529 2.768001 3.459019 1.461185 2.168661 7 H 3.397306 3.834209 4.290800 2.168658 2.402788 8 C 2.932754 2.715240 4.006236 2.466533 3.397322 9 H 2.715265 2.113529 3.740487 2.768001 3.834212 10 H 4.006227 3.740447 5.075106 3.459025 4.290825 11 C 2.452646 2.440252 2.880005 2.881908 3.572763 12 H 2.534070 2.244955 2.736702 3.395929 4.145478 13 H 2.530169 2.936262 2.708794 2.766891 3.135499 14 C 3.150181 2.961446 3.880387 3.202169 3.996119 15 H 3.710481 3.732018 4.481479 3.365776 3.983834 16 H 3.716389 3.219211 4.503112 3.900846 4.821205 6 7 8 9 10 6 C 0.000000 7 H 1.091863 0.000000 8 C 1.341074 2.120131 0.000000 9 H 2.138590 3.102064 1.083575 0.000000 10 H 2.132878 2.493325 1.079747 1.806853 0.000000 11 C 3.201798 3.995512 3.149976 2.961673 3.880040 12 H 3.900575 4.820714 3.716546 3.219856 4.503270 13 H 3.364961 3.982593 3.709890 3.732030 4.480632 14 C 2.881993 3.572802 2.452469 2.440123 2.879639 15 H 2.767096 3.135675 2.529670 2.935817 2.707780 16 H 3.396321 4.145995 2.534344 2.244923 2.737065 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082370 1.810483 0.000000 14 C 1.332521 2.127818 2.125528 0.000000 15 H 2.125527 3.099317 2.511285 1.082372 0.000000 16 H 2.127815 2.519790 3.099319 1.081633 1.810489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726029 3.4028225 2.2305297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6191808824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000439 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.891756289057E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=5.28D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 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 0.011912406 -0.004414010 0.004978564 2 1 0.000324247 -0.000425875 0.000009404 3 1 0.001750292 -0.000437578 0.000754300 4 6 0.001338839 -0.000612506 0.000216321 5 1 0.000066594 0.000136133 -0.000140237 6 6 0.001339829 0.000617013 0.000217284 7 1 0.000067244 -0.000135958 -0.000140116 8 6 0.011906134 0.004451668 0.004980259 9 1 0.000323182 0.000426772 0.000009400 10 1 0.001749470 0.000443091 0.000754378 11 6 -0.013939529 0.000291571 -0.005294253 12 1 -0.000765773 -0.000038307 -0.000321821 13 1 -0.000681756 -0.000029506 -0.000202963 14 6 -0.013942834 -0.000335622 -0.005295616 15 1 -0.000681429 0.000027277 -0.000202705 16 1 -0.000766916 0.000035836 -0.000322198 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942834 RMS 0.004165029 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442541 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35101 # 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 0.518443 -1.471210 0.576963 2 1 0 0.013022 -1.063297 1.443939 3 1 0 0.427158 -2.543966 0.495779 4 6 0 1.241104 -0.729549 -0.273821 5 1 0 1.808403 -1.196781 -1.081681 6 6 0 1.238850 0.733103 -0.273956 7 1 0 1.804580 1.201927 -1.081994 8 6 0 0.514047 1.472694 0.576807 9 1 0 0.010041 1.063384 1.443950 10 1 0 0.419458 2.545151 0.495449 11 6 0 -1.659843 -0.668184 -0.319429 12 1 0 -2.034426 -1.263781 0.501901 13 1 0 -1.337446 -1.257685 -1.167866 14 6 0 -1.662011 0.663421 -0.318930 15 1 0 -1.341625 1.254600 -1.166964 16 1 0 -2.038481 1.257177 0.502869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083278 0.000000 3 H 1.079689 1.806349 0.000000 4 C 1.340198 2.137819 2.132346 0.000000 5 H 2.119058 3.101607 2.492213 1.092141 0.000000 6 C 2.470231 2.771438 3.462732 1.462654 2.168239 7 H 3.398815 3.836829 4.291663 2.168237 2.398711 8 C 2.943907 2.726572 4.018417 2.470233 3.398828 9 H 2.726593 2.126683 3.753131 2.771437 3.836830 10 H 4.018408 3.753095 5.089123 3.462736 4.291685 11 C 2.488634 2.462531 2.922104 2.901954 3.590149 12 H 2.562382 2.262670 2.774583 3.408261 4.156869 13 H 2.556236 2.946706 2.745188 2.779777 3.147618 14 C 3.180197 2.982449 3.913529 3.220322 4.010724 15 H 3.732449 3.744934 4.508038 3.377135 3.992394 16 H 3.739980 3.237110 4.530796 3.912289 4.830240 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340199 2.119058 0.000000 9 H 2.137816 3.101605 1.083279 0.000000 10 H 2.132348 2.492216 1.079690 1.806353 0.000000 11 C 3.219953 4.010118 3.179999 2.982674 3.913189 12 H 3.912012 4.829742 3.740137 3.237746 4.530956 13 H 3.376331 3.991163 3.731873 3.744952 4.507204 14 C 2.902047 3.590196 2.488472 2.462412 2.921753 15 H 2.779977 3.147792 2.555742 2.946258 2.744186 16 H 3.408667 4.157398 2.562677 2.262660 2.774959 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.082265 1.809404 0.000000 14 C 1.331607 2.127573 2.125249 0.000000 15 H 2.125248 3.099569 2.512288 1.082267 0.000000 16 H 2.127570 2.520962 3.099570 1.081494 1.809408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486819 3.3476315 2.2037806 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2812352974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000425 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.869650898421E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-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=4.10D-09 Max=3.07D-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 0.010656512 -0.003762429 0.004393795 2 1 0.000351155 -0.000404506 0.000052015 3 1 0.001616996 -0.000365281 0.000672623 4 6 0.001349421 -0.000444415 0.000242558 5 1 0.000075644 0.000119463 -0.000111921 6 6 0.001350414 0.000448799 0.000243538 7 1 0.000076217 -0.000119251 -0.000111786 8 6 0.010650939 0.003795984 0.004395064 9 1 0.000350129 0.000405534 0.000052034 10 1 0.001616382 0.000370378 0.000672670 11 6 -0.012600524 0.000195642 -0.004730369 12 1 -0.000770093 -0.000029969 -0.000312092 13 1 -0.000674674 -0.000022206 -0.000207361 14 6 -0.012603069 -0.000235289 -0.004731270 15 1 -0.000674414 0.000020052 -0.000207128 16 1 -0.000771034 0.000027495 -0.000312371 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603069 RMS 0.003736773 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327056 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 = 2.61232 # 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 0.533701 -1.476436 0.583219 2 1 0 0.019218 -1.070138 1.445251 3 1 0 0.454807 -2.550517 0.507080 4 6 0 1.243163 -0.730131 -0.273450 5 1 0 1.809837 -1.194797 -1.083598 6 6 0 1.240912 0.733691 -0.273583 7 1 0 1.806023 1.199947 -1.083908 8 6 0 0.529297 1.477968 0.583064 9 1 0 0.016220 1.070243 1.445262 10 1 0 0.447095 2.551789 0.506752 11 6 0 -1.677989 -0.667851 -0.326189 12 1 0 -2.047998 -1.264292 0.496439 13 1 0 -1.349224 -1.258120 -1.171528 14 6 0 -1.680160 0.663031 -0.325692 15 1 0 -1.353398 1.254999 -1.170622 16 1 0 -2.052068 1.257644 0.497402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079662 1.805941 0.000000 4 C 1.339473 2.137189 2.131793 0.000000 5 H 2.118046 3.101118 2.490851 1.092416 0.000000 6 C 2.473645 2.775018 3.466038 1.463823 2.167686 7 H 3.400168 3.839610 4.292204 2.167684 2.394747 8 C 2.954408 2.737954 4.029890 2.473646 3.400179 9 H 2.737971 2.140383 3.765959 2.775015 3.839609 10 H 4.029882 3.765928 5.102312 3.466040 4.292223 11 C 2.524363 2.486031 2.964387 2.922292 3.607807 12 H 2.591854 2.282833 2.813987 3.421959 4.169441 13 H 2.583061 2.958970 2.782542 2.793884 3.160918 14 C 3.210081 3.004663 3.946958 3.238742 4.025670 15 H 3.754709 3.759405 4.535001 3.389364 4.001890 16 H 3.764142 3.256872 4.559233 3.924794 4.840283 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118046 0.000000 9 H 2.137187 3.101116 1.082993 0.000000 10 H 2.131795 2.490855 1.079663 1.805944 0.000000 11 C 3.238374 4.025065 3.209890 3.004889 3.946626 12 H 3.924512 4.839778 3.764299 3.257501 4.559394 13 H 3.388571 4.000670 3.754146 3.759428 4.534181 14 C 2.922391 3.607859 2.524215 2.485922 2.964049 15 H 2.794080 3.161091 2.582571 2.958520 2.781551 16 H 3.422377 4.169981 2.592166 2.282843 2.814377 11 12 13 14 15 11 C 0.000000 12 H 1.081372 0.000000 13 H 1.082175 1.808435 0.000000 14 C 1.330883 2.127387 2.125036 0.000000 15 H 2.125035 3.099740 2.513122 1.082176 0.000000 16 H 2.127385 2.521939 3.099740 1.081372 1.808439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261523 3.2927678 2.1772363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9433422141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000403 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.849782344707E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=7.11D-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=1.57D-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 0.009467811 -0.003161899 0.003846153 2 1 0.000363521 -0.000371285 0.000081717 3 1 0.001460621 -0.000296418 0.000588054 4 6 0.001357846 -0.000321952 0.000267119 5 1 0.000078559 0.000103704 -0.000090627 6 6 0.001358798 0.000326224 0.000268041 7 1 0.000079063 -0.000103479 -0.000090493 8 6 0.009462974 0.003191646 0.003847127 9 1 0.000362577 0.000372390 0.000081722 10 1 0.001460187 0.000301007 0.000588090 11 6 -0.011323628 0.000129952 -0.004195408 12 1 -0.000752893 -0.000022868 -0.000295162 13 1 -0.000648222 -0.000016419 -0.000202616 14 6 -0.011325552 -0.000165442 -0.004195949 15 1 -0.000648013 0.000014382 -0.000202405 16 1 -0.000753650 0.000020457 -0.000295361 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325552 RMS 0.003331431 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87362 # 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 0.548841 -1.481320 0.589347 2 1 0 0.026348 -1.077079 1.447176 3 1 0 0.482513 -2.556579 0.518061 4 6 0 1.245493 -0.730593 -0.273002 5 1 0 1.811457 -1.192878 -1.085369 6 6 0 1.243242 0.734161 -0.273134 7 1 0 1.807654 1.198033 -1.085676 8 6 0 0.544429 1.482900 0.589193 9 1 0 0.023331 1.077206 1.447187 10 1 0 0.474793 2.557938 0.517733 11 6 0 -1.696224 -0.667589 -0.332888 12 1 0 -2.062710 -1.264714 0.490681 13 1 0 -1.361776 -1.258487 -1.175455 14 6 0 -1.698398 0.662711 -0.332391 15 1 0 -1.365947 1.255326 -1.174545 16 1 0 -2.066793 1.258019 0.491641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082719 0.000000 3 H 1.079658 1.805620 0.000000 4 C 1.338865 2.136675 2.131230 0.000000 5 H 2.117090 3.100614 2.489329 1.092686 0.000000 6 C 2.476777 2.778648 3.468957 1.464756 2.167042 7 H 3.401359 3.842463 4.292444 2.167040 2.390914 8 C 2.964224 2.749188 4.040580 2.476777 3.401368 9 H 2.749201 2.154287 3.778693 2.778645 3.842462 10 H 4.040572 3.778666 5.114523 3.468959 4.292461 11 C 2.559881 2.510689 3.006542 2.943001 3.625740 12 H 2.622375 2.305265 2.854440 3.436961 4.183093 13 H 2.610485 2.972875 2.820362 2.809082 3.175190 14 C 3.239839 3.027949 3.980386 3.257502 4.040949 15 H 3.777163 3.775184 4.562054 3.402392 4.012176 16 H 3.788808 3.278257 4.588117 3.938337 4.851256 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117091 0.000000 9 H 2.136672 3.100613 1.082720 0.000000 10 H 2.131232 2.489333 1.079659 1.805622 0.000000 11 C 3.257136 4.040346 3.239654 3.028175 3.980062 12 H 3.938050 4.850746 3.788966 3.278881 4.588281 13 H 3.401610 4.010964 3.776613 3.775213 4.561246 14 C 2.943105 3.625797 2.559746 2.510588 3.006219 15 H 2.809275 3.175361 2.610000 2.972423 2.819384 16 H 3.437389 4.183643 2.622703 2.305294 2.854843 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082098 1.807583 0.000000 14 C 1.330302 2.127238 2.124870 0.000000 15 H 2.124870 3.099848 2.513817 1.082099 0.000000 16 H 2.127236 2.522737 3.099848 1.081265 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050694 3.2382333 2.1509009 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6064112863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000373 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.832057415262E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.59D-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=3.62D-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 0.008355638 -0.002615918 0.003341543 2 1 0.000365901 -0.000330301 0.000101930 3 1 0.001292474 -0.000233940 0.000504932 4 6 0.001365669 -0.000233300 0.000286659 5 1 0.000077367 0.000088770 -0.000074685 6 6 0.001366538 0.000237514 0.000287501 7 1 0.000077803 -0.000088548 -0.000074556 8 6 0.008351586 0.002642112 0.003342265 9 1 0.000365054 0.000331435 0.000101930 10 1 0.001292193 0.000237992 0.000504959 11 6 -0.010123808 0.000084686 -0.003695504 12 1 -0.000720982 -0.000017001 -0.000273984 13 1 -0.000609393 -0.000011932 -0.000191648 14 6 -0.010125238 -0.000116308 -0.003695765 15 1 -0.000609223 0.000010041 -0.000191458 16 1 -0.000721578 0.000014697 -0.000274119 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125238 RMS 0.002953095 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372754 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13493 # 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 0.563865 -1.485840 0.595347 2 1 0 0.034402 -1.083952 1.449679 3 1 0 0.509920 -2.562096 0.528619 4 6 0 1.248140 -0.730961 -0.272472 5 1 0 1.813228 -1.191039 -1.087049 6 6 0 1.245892 0.734537 -0.272602 7 1 0 1.809434 1.196199 -1.087353 8 6 0 0.559446 1.487466 0.595195 9 1 0 0.031367 1.084105 1.449690 10 1 0 0.502192 2.563541 0.528292 11 6 0 -1.714585 -0.667381 -0.339525 12 1 0 -2.078475 -1.265056 0.484677 13 1 0 -1.374984 -1.258797 -1.179581 14 6 0 -1.716761 0.662447 -0.339029 15 1 0 -1.379151 1.255596 -1.178667 16 1 0 -2.082571 1.258310 0.485633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805374 0.000000 4 C 1.338351 2.136251 2.130674 0.000000 5 H 2.116193 3.100110 2.487728 1.092946 0.000000 6 C 2.479630 2.782241 3.471512 1.465499 2.166341 7 H 3.402389 3.845304 4.292422 2.166340 2.387241 8 C 2.973309 2.760074 4.050412 2.479630 3.402397 9 H 2.760085 2.168059 3.791064 2.782237 3.845303 10 H 4.050405 3.791041 5.125642 3.471513 4.292436 11 C 2.595225 2.536481 3.048285 2.964166 3.643964 12 H 2.653857 2.329866 2.895520 3.453245 4.197756 13 H 2.638380 2.988301 2.858216 2.825285 3.190274 14 C 3.269472 3.052205 4.013552 3.276684 4.056571 15 H 3.799724 3.792073 4.588919 3.416176 4.023146 16 H 3.813924 3.301083 4.617181 3.952918 4.863115 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116194 0.000000 9 H 2.136249 3.100109 1.082464 0.000000 10 H 2.130675 2.487732 1.079671 1.805376 0.000000 11 C 3.276321 4.055969 3.269295 3.052433 4.013236 12 H 3.952627 4.862601 3.814082 3.301703 4.617348 13 H 3.415403 4.021943 3.799185 3.792107 4.588124 14 C 2.964274 3.644026 2.595101 2.536388 3.047975 15 H 2.825474 3.190445 2.637898 2.987847 2.857250 16 H 3.453683 4.198314 2.654198 2.329912 2.895936 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082032 1.806846 0.000000 14 C 1.329830 2.127110 2.124739 0.000000 15 H 2.124739 3.099911 2.514396 1.082034 0.000000 16 H 2.127108 2.523370 3.099910 1.081174 1.806848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854874 3.1840127 2.1247733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2710851461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= 0.000335 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.816353512409E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-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 0.007324406 -0.002124722 0.002882160 2 1 0.000361027 -0.000284900 0.000114975 3 1 0.001121734 -0.000179529 0.000426335 4 6 0.001371995 -0.000169271 0.000299191 5 1 0.000073726 0.000074629 -0.000062611 6 6 0.001372769 0.000173453 0.000299933 7 1 0.000074098 -0.000074418 -0.000062491 8 6 0.007321138 0.002147641 0.002882688 9 1 0.000360293 0.000286033 0.000114968 10 1 0.001121576 0.000183036 0.000426359 11 6 -0.009008071 0.000053449 -0.003233465 12 1 -0.000679352 -0.000012302 -0.000250621 13 1 -0.000563273 -0.000008517 -0.000176686 14 6 -0.009009120 -0.000081502 -0.003233515 15 1 -0.000563135 0.000006786 -0.000176517 16 1 -0.000679813 0.000010135 -0.000250704 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009120 RMS 0.002603667 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441178 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39623 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578768 -1.489965 0.601219 2 1 0 0.043389 -1.090591 1.452739 3 1 0 0.536695 -2.567026 0.538676 4 6 0 1.251162 -0.731253 -0.271854 5 1 0 1.815129 -1.189301 -1.088680 6 6 0 1.248915 0.734838 -0.271983 7 1 0 1.811343 1.194467 -1.088982 8 6 0 0.574343 1.491638 0.601068 9 1 0 0.040337 1.090772 1.452750 10 1 0 0.528961 2.568555 0.538349 11 6 0 -1.733105 -0.667217 -0.346101 12 1 0 -2.095231 -1.265326 0.478463 13 1 0 -1.388753 -1.259061 -1.183846 14 6 0 -1.735283 0.662225 -0.345604 15 1 0 -1.392917 1.255817 -1.182928 16 1 0 -2.099337 1.258526 0.479418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079695 1.805193 0.000000 4 C 1.337914 2.135898 2.130137 0.000000 5 H 2.115360 3.099616 2.486124 1.093194 0.000000 6 C 2.482202 2.785704 3.473720 1.466092 2.165618 7 H 3.403263 3.848051 4.292182 2.165617 2.383771 8 C 2.981607 2.770409 4.059319 2.482201 3.403269 9 H 2.770418 2.181365 3.802813 2.785701 3.848050 10 H 4.059313 3.802794 5.135587 3.473721 4.292195 11 C 2.630416 2.563396 3.089352 2.985877 3.662508 12 H 2.686225 2.356574 2.936849 3.470815 4.213388 13 H 2.666630 3.005161 2.895722 2.842439 3.206055 14 C 3.298974 3.077349 4.046220 3.296372 4.072559 15 H 3.822309 3.809901 4.615350 3.430693 4.034730 16 H 3.839439 3.325204 4.646184 3.968561 4.875843 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337914 2.115361 0.000000 9 H 2.135896 3.099616 1.082228 0.000000 10 H 2.130139 2.486127 1.079696 1.805194 0.000000 11 C 3.296012 4.071960 3.298803 3.077578 4.045913 12 H 3.968266 4.875325 3.839598 3.325821 4.646355 13 H 3.429929 4.033536 3.821781 3.809941 4.614566 14 C 2.985988 3.662574 2.630301 2.563309 3.089055 15 H 2.842625 3.206224 2.666152 3.004705 2.894769 16 H 3.471260 4.213954 2.686579 2.356634 2.937277 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806218 0.000000 14 C 1.329445 2.126994 2.124634 0.000000 15 H 2.124634 3.099940 2.514882 1.081978 0.000000 16 H 2.126992 2.523855 3.099939 1.081097 1.806220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674672 3.1300881 2.0988535 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9378840510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.802529195460E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=2.22D-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=6.32D-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=2.35D-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 0.006375990 -0.001687599 0.002468202 2 1 0.000350407 -0.000237861 0.000122258 3 1 0.000955724 -0.000133824 0.000354453 4 6 0.001374458 -0.000122973 0.000303661 5 1 0.000068985 0.000061331 -0.000053139 6 6 0.001375142 0.000127131 0.000304294 7 1 0.000069298 -0.000061135 -0.000053032 8 6 0.006373477 0.001707521 0.002468581 9 1 0.000349795 0.000238967 0.000122245 10 1 0.000955661 0.000136804 0.000354476 11 6 -0.007978785 0.000031982 -0.002810198 12 1 -0.000631671 -0.000008651 -0.000226488 13 1 -0.000513513 -0.000005949 -0.000159419 14 6 -0.007979544 -0.000056766 -0.002810093 15 1 -0.000513403 0.000004383 -0.000159268 16 1 -0.000632020 0.000006639 -0.000226532 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979544 RMS 0.002283810 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496570 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65753 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593536 -1.493663 0.606959 2 1 0 0.053311 -1.096826 1.456331 3 1 0 0.562538 -2.571342 0.548175 4 6 0 1.254614 -0.731484 -0.271149 5 1 0 1.817159 -1.187692 -1.090291 6 6 0 1.252369 0.735079 -0.271277 7 1 0 1.813382 1.192863 -1.090590 8 6 0 0.589105 1.495382 0.606809 9 1 0 0.050244 1.097039 1.456342 10 1 0 0.554800 2.572952 0.547849 11 6 0 -1.751813 -0.667088 -0.352609 12 1 0 -2.112927 -1.265531 0.472072 13 1 0 -1.403007 -1.259287 -1.188196 14 6 0 -1.753991 0.662038 -0.352112 15 1 0 -1.407168 1.256001 -1.187274 16 1 0 -2.117042 1.258676 0.473026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082014 0.000000 3 H 1.079726 1.805063 0.000000 4 C 1.337540 2.135601 2.129634 0.000000 5 H 2.114599 3.099146 2.484580 1.093425 0.000000 6 C 2.484481 2.788950 3.475598 1.466564 2.164906 7 H 3.403986 3.850628 4.291783 2.164905 2.380558 8 C 2.989048 2.779984 4.067233 2.484480 3.403990 9 H 2.779991 2.193867 3.813689 2.788947 3.850626 10 H 4.067228 3.813673 5.144299 3.475599 4.291793 11 C 2.665456 2.591411 3.129507 3.008219 3.681408 12 H 2.719408 2.385334 2.978094 3.489688 4.229967 13 H 2.695125 3.023373 2.932549 2.860508 3.222450 14 C 3.328324 3.103291 4.078182 3.316649 4.088952 15 H 3.844832 3.828504 4.641129 3.445934 4.046891 16 H 3.865299 3.350480 4.674915 3.985297 4.889439 6 7 8 9 10 6 C 0.000000 7 H 1.093424 0.000000 8 C 1.337540 2.114600 0.000000 9 H 2.135599 3.099145 1.082015 0.000000 10 H 2.129635 2.484583 1.079726 1.805064 0.000000 11 C 3.316292 4.088355 3.328161 3.103522 4.077884 12 H 3.985000 4.888918 3.865460 3.351094 4.675090 13 H 3.445179 4.045705 3.844315 3.828549 4.640357 14 C 3.008334 3.681478 2.665351 2.591331 3.129224 15 H 2.860690 3.222619 2.694651 3.022916 2.931609 16 H 3.490139 4.230539 2.719772 2.385407 2.978533 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805690 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515291 1.081931 0.000000 16 H 2.126883 2.524211 3.099942 1.081034 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510773 3.0764512 2.0731466 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073038817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.790431646759E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 0.005510963 -0.001303879 0.002098706 2 1 0.000334867 -0.000191533 0.000124585 3 1 0.000800107 -0.000096691 0.000290743 4 6 0.001369978 -0.000089336 0.000299801 5 1 0.000064211 0.000049004 -0.000045238 6 6 0.001370578 0.000093465 0.000300324 7 1 0.000064468 -0.000048825 -0.000045146 8 6 0.005509152 0.001321079 0.002098977 9 1 0.000334381 0.000192594 0.000124571 10 1 0.000800110 0.000099180 0.000290762 11 6 -0.007035640 0.000017384 -0.002425533 12 1 -0.000580692 -0.000005894 -0.000202567 13 1 -0.000462722 -0.000004030 -0.000141110 14 6 -0.007036177 -0.000039190 -0.002425317 15 1 -0.000462635 0.000002629 -0.000140975 16 1 -0.000580950 0.000004044 -0.000202583 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036177 RMS 0.001993446 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520941 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91883 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608143 -1.496896 0.612560 2 1 0 0.064149 -1.102495 1.460417 3 1 0 0.587196 -2.575026 0.557091 4 6 0 1.258554 -0.731665 -0.270361 5 1 0 1.819342 -1.186240 -1.091891 6 6 0 1.256310 0.735271 -0.270487 7 1 0 1.815572 1.191417 -1.092187 8 6 0 0.603709 1.498661 0.612410 9 1 0 0.061067 1.102741 1.460427 10 1 0 0.579457 2.576713 0.556764 11 6 0 -1.770728 -0.666985 -0.359040 12 1 0 -2.131518 -1.265683 0.465533 13 1 0 -1.417679 -1.259484 -1.192579 14 6 0 -1.772908 0.661877 -0.358543 15 1 0 -1.421837 1.256153 -1.191652 16 1 0 -2.135641 1.258768 0.466486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337221 2.135348 2.129173 0.000000 5 H 2.113921 3.098709 2.483154 1.093634 0.000000 6 C 2.486456 2.791892 3.477164 1.466938 2.164236 7 H 3.404567 3.852961 4.291285 2.164235 2.377660 8 C 2.995560 2.788593 4.074097 2.486455 3.404571 9 H 2.788599 2.205238 3.823455 2.791889 3.852960 10 H 4.074092 3.823441 5.151746 3.477164 4.291293 11 C 2.700331 2.620471 3.168553 3.031270 3.700717 12 H 2.753329 2.416067 3.018969 3.509886 4.247491 13 H 2.723756 3.042835 2.968420 2.879461 3.239415 14 C 3.357491 3.129920 4.109261 3.337588 4.105801 15 H 3.867206 3.847706 4.666075 3.461891 4.059615 16 H 3.891448 3.376764 4.703193 4.003163 4.903926 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113922 0.000000 9 H 2.135347 3.098709 1.081825 0.000000 10 H 2.129174 2.483157 1.079760 1.804973 0.000000 11 C 3.337234 4.105206 3.357334 3.130155 4.108972 12 H 4.002864 4.903402 3.891611 3.377377 4.703373 13 H 3.461144 4.058436 3.866698 3.847758 4.665314 14 C 3.031387 3.700789 2.700235 2.620397 3.168281 15 H 2.879641 3.239583 2.723286 3.042378 2.967493 16 H 3.510343 4.248068 2.753703 2.416151 3.019418 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805254 0.000000 14 C 1.328864 2.126779 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363898 3.0231129 2.0476644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798707951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.779902421055E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=4.64D-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=2.13D-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 0.004729099 -0.000973161 0.001771907 2 1 0.000314971 -0.000147919 0.000122477 3 1 0.000659004 -0.000067439 0.000235977 4 6 0.001355466 -0.000064732 0.000288153 5 1 0.000060176 0.000037830 -0.000038143 6 6 0.001355982 0.000068809 0.000288573 7 1 0.000060384 -0.000037663 -0.000038066 8 6 0.004727920 0.000987910 0.001772097 9 1 0.000314604 0.000148920 0.000122461 10 1 0.000659055 0.000069482 0.000235997 11 6 -0.006176798 0.000007625 -0.002078685 12 1 -0.000528542 -0.000003862 -0.000179549 13 1 -0.000412740 -0.000002595 -0.000122688 14 6 -0.006177181 -0.000026735 -0.002078401 15 1 -0.000412672 0.000001352 -0.000122569 16 1 -0.000528728 0.000002179 -0.000179541 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177181 RMS 0.001732005 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508362 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18012 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622560 -1.499631 0.618013 2 1 0 0.075842 -1.107446 1.464936 3 1 0 0.610476 -2.578075 0.565426 4 6 0 1.263031 -0.731805 -0.269496 5 1 0 1.821729 -1.184975 -1.093470 6 6 0 1.260789 0.735425 -0.269621 7 1 0 1.817966 1.190159 -1.093763 8 6 0 0.618123 1.501441 0.617864 9 1 0 0.072748 1.107730 1.464945 10 1 0 0.602736 2.579835 0.565100 11 6 0 -1.789864 -0.666906 -0.365381 12 1 0 -2.150962 -1.265788 0.458872 13 1 0 -1.432703 -1.259656 -1.196942 14 6 0 -1.792045 0.661738 -0.364882 15 1 0 -1.436858 1.256281 -1.196011 16 1 0 -2.155091 1.258811 0.459826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336949 2.135129 2.128764 0.000000 5 H 2.113335 3.098317 2.481894 1.093818 0.000000 6 C 2.488113 2.794452 3.478433 1.467232 2.163635 7 H 3.405017 3.854987 4.290749 2.163635 2.375137 8 C 3.001076 2.796049 4.079861 2.488113 3.405020 9 H 2.796054 2.215178 3.831898 2.794450 3.854986 10 H 4.079857 3.831887 5.157916 3.478434 4.290756 11 C 2.735011 2.650470 3.206338 3.055090 3.720499 12 H 2.787908 2.448651 3.059247 3.531431 4.265978 13 H 2.752409 3.063408 3.003123 2.899269 3.256932 14 C 3.386431 3.157095 4.139320 3.359248 4.123172 15 H 3.889337 3.867312 4.690045 3.478551 4.072914 16 H 3.917827 3.403892 4.730878 4.022191 4.919340 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113336 0.000000 9 H 2.135128 3.098317 1.081660 0.000000 10 H 2.128765 2.481896 1.079793 1.804910 0.000000 11 C 3.358897 4.122580 3.386281 3.157332 4.139040 12 H 4.021890 4.918814 3.917992 3.404505 4.731062 13 H 3.477812 4.071742 3.888839 3.867369 4.689296 14 C 3.055209 3.720574 2.734923 2.650402 3.206079 15 H 2.899446 3.257101 2.751944 3.062951 3.002208 16 H 3.531892 4.266559 2.788290 2.448746 3.059705 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124431 3.099905 2.515941 1.081857 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234699 2.9701086 2.0224247 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561531657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.770782284111E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 0.004029482 -0.000695089 0.001485381 2 1 0.000291303 -0.000108685 0.000116426 3 1 0.000535017 -0.000045036 0.000190229 4 6 0.001328415 -0.000046571 0.000270062 5 1 0.000057345 0.000028006 -0.000031365 6 6 0.001328868 0.000050561 0.000270398 7 1 0.000057509 -0.000027850 -0.000031304 8 6 0.004028838 0.000707651 0.001485511 9 1 0.000291047 0.000109612 0.000116412 10 1 0.000535098 0.000046690 0.000190249 11 6 -0.005399575 0.000001246 -0.001768476 12 1 -0.000476895 -0.000002391 -0.000157929 13 1 -0.000364817 -0.000001510 -0.000104821 14 6 -0.005399845 -0.000017926 -0.001768152 15 1 -0.000364764 0.000000416 -0.000104716 16 1 -0.000477026 0.000000874 -0.000157907 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399845 RMS 0.001498522 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463810 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44141 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636752 -1.501844 0.623305 2 1 0 0.088283 -1.111560 1.469795 3 1 0 0.632257 -2.580497 0.573215 4 6 0 1.268086 -0.731913 -0.268565 5 1 0 1.824398 -1.183921 -1.094994 6 6 0 1.265846 0.735548 -0.268689 7 1 0 1.820641 1.189112 -1.095285 8 6 0 0.632312 1.503699 0.623157 9 1 0 0.085179 1.111883 1.469804 10 1 0 0.624518 2.582325 0.572890 11 6 0 -1.809221 -0.666844 -0.371612 12 1 0 -2.171219 -1.265856 0.452115 13 1 0 -1.448013 -1.259809 -1.201234 14 6 0 -1.811403 0.661616 -0.371112 15 1 0 -1.452166 1.256388 -1.200298 16 1 0 -2.175353 1.258814 0.453070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804866 0.000000 4 C 1.336716 2.134938 2.128411 0.000000 5 H 2.112849 3.097979 2.480836 1.093974 0.000000 6 C 2.489446 2.796568 3.479425 1.467463 2.163128 7 H 3.405348 3.856656 4.290234 2.163128 2.373037 8 C 3.005546 2.802203 4.084501 2.489445 3.405350 9 H 2.802207 2.223445 3.838859 2.796566 3.856655 10 H 4.084498 3.838850 5.162828 3.479425 4.290240 11 C 2.769452 2.681245 3.242773 3.079719 3.740834 12 H 2.823065 2.482907 3.098778 3.554334 4.285465 13 H 2.780965 3.084895 3.036512 2.919886 3.275014 14 C 3.415097 3.184635 4.168276 3.381670 4.141142 15 H 3.911131 3.887101 4.712945 3.495889 4.086817 16 H 3.944382 3.431684 4.757880 4.042403 4.935733 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112849 0.000000 9 H 2.134938 3.097979 1.081520 0.000000 10 H 2.128412 2.480838 1.079825 1.804865 0.000000 11 C 3.381321 4.140553 3.414953 3.184876 4.168005 12 H 4.042102 4.935206 3.944550 3.432298 4.758069 13 H 3.495157 4.085651 3.910643 3.887164 4.712207 14 C 3.079840 3.740912 2.769371 2.681182 3.242525 15 H 2.920061 3.275183 2.780504 3.084438 3.035609 16 H 3.554798 4.286051 2.823452 2.483011 3.099244 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123620 2.9175001 1.9974474 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6367305811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.762915499801E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-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 0.003410253 -0.000468836 0.001236080 2 1 0.000264648 -0.000075088 0.000107077 3 1 0.000429279 -0.000028329 0.000152923 4 6 0.001287489 -0.000033069 0.000247616 5 1 0.000055851 0.000019698 -0.000024708 6 6 0.001287879 0.000036935 0.000247874 7 1 0.000055976 -0.000019546 -0.000024660 8 6 0.003410047 0.000479465 0.001236172 9 1 0.000264487 0.000075930 0.000107065 10 1 0.000429375 0.000029655 0.000152939 11 6 -0.004700701 -0.000002810 -0.001493425 12 1 -0.000427076 -0.000001335 -0.000138061 13 1 -0.000319748 -0.000000669 -0.000087936 14 6 -0.004700886 -0.000011691 -0.001493083 15 1 -0.000319708 -0.000000286 -0.000087844 16 1 -0.000427167 -0.000000023 -0.000138029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700886 RMS 0.001291661 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400710 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70270 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650682 -1.503529 0.628417 2 1 0 0.101314 -1.114763 1.474875 3 1 0 0.652499 -2.582317 0.580510 4 6 0 1.273745 -0.731995 -0.267577 5 1 0 1.827455 -1.183093 -1.096412 6 6 0 1.271507 0.735647 -0.267700 7 1 0 1.823704 1.188293 -1.096701 8 6 0 0.646242 1.505427 0.628269 9 1 0 0.098204 1.115128 1.474883 10 1 0 0.644764 2.584207 0.580185 11 6 0 -1.828792 -0.666797 -0.377711 12 1 0 -2.192256 -1.265894 0.445282 13 1 0 -1.463535 -1.259946 -1.205397 14 6 0 -1.830974 0.661509 -0.377210 15 1 0 -1.467686 1.256478 -1.204456 16 1 0 -2.196394 1.258786 0.446239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336517 2.134770 2.128119 0.000000 5 H 2.112466 3.097701 2.480003 1.094099 0.000000 6 C 2.490454 2.798202 3.480160 1.467643 2.162731 7 H 3.405572 3.857939 4.289785 2.162731 2.371389 8 C 3.008960 2.806970 4.088028 2.490453 3.405573 9 H 2.806974 2.229892 3.844248 2.798200 3.857938 10 H 4.088026 3.844241 5.166530 3.480160 4.289789 11 C 2.803605 2.712574 3.277836 3.105176 3.761812 12 H 2.858724 2.518604 3.137497 3.578600 4.306014 13 H 2.809291 3.107038 3.068506 2.941248 3.293691 14 C 3.443442 3.212335 4.196102 3.404872 4.159797 15 H 3.932499 3.906835 4.734727 3.513860 4.101358 16 H 3.971073 3.459955 4.784172 4.063817 4.953172 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.134770 3.097700 1.081404 0.000000 10 H 2.128119 2.480005 1.079852 1.804829 0.000000 11 C 3.404527 4.159210 3.443305 3.212581 4.195840 12 H 4.063516 4.952644 3.971244 3.460571 4.784367 13 H 3.513135 4.100198 3.932019 3.906904 4.733998 14 C 3.105298 3.761893 2.803531 2.712517 3.277598 15 H 2.941421 3.293860 2.808835 3.106582 3.067614 16 H 3.579067 4.306602 2.859117 2.518716 3.137972 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081804 1.804386 0.000000 14 C 1.328309 2.126477 2.124357 0.000000 15 H 2.124357 3.099839 2.516427 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080897 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030729 2.8653729 1.9727492 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3221267746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.756153571509E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-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 0.002868364 -0.000292519 0.001020479 2 1 0.000236013 -0.000047889 0.000095286 3 1 0.000341558 -0.000016230 0.000122946 4 6 0.001232788 -0.000022988 0.000223304 5 1 0.000055536 0.000012995 -0.000018208 6 6 0.001233121 0.000026685 0.000223492 7 1 0.000055628 -0.000012844 -0.000018172 8 6 0.002868493 0.000301460 0.001020547 9 1 0.000235929 0.000048640 0.000095281 10 1 0.000341659 0.000017286 0.000122958 11 6 -0.004076397 -0.000005324 -0.001251734 12 1 -0.000380101 -0.000000565 -0.000120185 13 1 -0.000277968 0.000000012 -0.000072268 14 6 -0.004076525 -0.000007235 -0.001251390 15 1 -0.000277938 -0.000000839 -0.000072186 16 1 -0.000380160 -0.000000644 -0.000120150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076525 RMS 0.001109738 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334866 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96399 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664318 -1.504705 0.633325 2 1 0 0.114738 -1.117043 1.480033 3 1 0 0.671245 -2.583580 0.587362 4 6 0 1.280021 -0.732055 -0.266535 5 1 0 1.831022 -1.182491 -1.097658 6 6 0 1.277785 0.735726 -0.266658 7 1 0 1.827276 1.187700 -1.097945 8 6 0 0.659880 1.506646 0.633178 9 1 0 0.111624 1.117451 1.480041 10 1 0 0.663514 2.585529 0.587039 11 6 0 -1.848562 -0.666763 -0.383654 12 1 0 -2.214053 -1.265911 0.438389 13 1 0 -1.479181 -1.260068 -1.209370 14 6 0 -1.850745 0.661414 -0.383151 15 1 0 -1.483331 1.256554 -1.208425 16 1 0 -2.218195 1.258733 0.439348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804797 0.000000 4 C 1.336349 2.134620 2.127885 0.000000 5 H 2.112185 3.097484 2.479400 1.094194 0.000000 6 C 2.491153 2.799350 3.480665 1.467783 2.162450 7 H 3.405703 3.858834 4.289431 2.162450 2.370195 8 C 3.011354 2.810354 4.090498 2.491152 3.405705 9 H 2.810356 2.234496 3.848075 2.799349 3.858833 10 H 4.090496 3.848069 5.169114 3.480665 4.289435 11 C 2.837421 2.744199 3.311569 3.131456 3.783533 12 H 2.894831 2.555475 3.175436 3.604231 4.327706 13 H 2.837245 3.129525 3.099075 2.963264 3.312996 14 C 3.471431 3.239983 4.222832 3.428856 4.179224 15 H 3.953352 3.926270 4.755384 3.532398 4.116570 16 H 3.997887 3.488541 4.809797 4.086444 4.971733 6 7 8 9 10 6 C 0.000000 7 H 1.094193 0.000000 8 C 1.336349 2.112185 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479402 1.079875 1.804796 0.000000 11 C 3.428514 4.178640 3.471301 3.240233 4.222579 12 H 4.086144 4.971204 3.998062 3.489159 4.809998 13 H 3.531680 4.115415 3.952881 3.926346 4.754665 14 C 3.131579 3.783615 2.837354 2.744148 3.311341 15 H 2.963435 3.313165 2.836794 3.129070 3.098194 16 H 3.604699 4.328297 2.895228 2.555594 3.175917 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126383 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524648 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955567 2.8138281 1.9483368 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0127254060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.750358227330E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=2.07D-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=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-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 0.002399385 -0.000162696 0.000834802 2 1 0.000206552 -0.000027285 0.000082067 3 1 0.000270505 -0.000007814 0.000098892 4 6 0.001165886 -0.000015450 0.000199560 5 1 0.000056037 0.000007887 -0.000012050 6 6 0.001166160 0.000018943 0.000199692 7 1 0.000056100 -0.000007734 -0.000012027 8 6 0.002399745 0.000170177 0.000834854 9 1 0.000206529 0.000027944 0.000082066 10 1 0.000270605 0.000008650 0.000098901 11 6 -0.003522365 -0.000006870 -0.001041262 12 1 -0.000336683 0.000000032 -0.000104454 13 1 -0.000239649 0.000000604 -0.000057883 14 6 -0.003522457 -0.000003969 -0.001040931 15 1 -0.000239626 -0.000001316 -0.000057812 16 1 -0.000336722 -0.000001102 -0.000104415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522457 RMS 0.000950772 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279742 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22528 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677634 -1.505420 0.637999 2 1 0 0.128331 -1.118462 1.485116 3 1 0 0.688599 -2.584353 0.593809 4 6 0 1.286913 -0.732098 -0.265439 5 1 0 1.835231 -1.182100 -1.098655 6 6 0 1.284678 0.735790 -0.265561 7 1 0 1.831488 1.187320 -1.098941 8 6 0 0.673198 1.507402 0.637852 9 1 0 0.125217 1.118913 1.485124 10 1 0 0.680874 2.586356 0.593485 11 6 0 -1.868515 -0.666738 -0.389415 12 1 0 -2.236613 -1.265912 0.431440 13 1 0 -1.494845 -1.260177 -1.213084 14 6 0 -1.870697 0.661328 -0.388910 15 1 0 -1.498993 1.256618 -1.212134 16 1 0 -2.240758 1.258663 0.432402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127706 0.000000 5 H 2.111998 3.097326 2.479015 1.094259 0.000000 6 C 2.491574 2.800045 3.480973 1.467890 2.162280 7 H 3.405758 3.859368 4.289186 2.162280 2.369423 8 C 3.012825 2.812453 4.092021 2.491574 3.405759 9 H 2.812456 2.237376 3.850457 2.800044 3.859368 10 H 4.092020 3.850452 5.170715 3.480973 4.289189 11 C 2.870860 2.775844 3.344070 3.158538 3.806094 12 H 2.931359 2.593248 3.212712 3.631230 4.350647 13 H 2.864667 3.151994 3.128215 2.985812 3.332956 14 C 3.499047 3.267375 4.248550 3.453604 4.199508 15 H 3.973606 3.945167 4.774939 3.551407 4.132465 16 H 4.024852 3.517316 4.834869 4.110301 4.991507 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127707 2.479016 1.079894 1.804762 0.000000 11 C 3.453266 4.198926 3.498924 3.267631 4.248305 12 H 4.110001 4.990978 4.025031 3.517937 4.835076 13 H 3.550695 4.131315 3.973144 3.945250 4.774229 14 C 3.158663 3.806177 2.870799 2.775799 3.343852 15 H 2.985982 3.333125 2.864220 3.151543 3.127344 16 H 3.631700 4.351240 2.931761 2.593375 3.213199 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328069 2.126293 2.124315 0.000000 15 H 2.124314 3.099770 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897077 2.7629739 1.9242025 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7087011380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.745403396248E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-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 0.001997543 -0.000074101 0.000675342 2 1 0.000177424 -0.000012911 0.000068434 3 1 0.000214021 -0.000002324 0.000079347 4 6 0.001089527 -0.000009828 0.000178268 5 1 0.000056904 0.000004257 -0.000006466 6 6 0.001089746 0.000013089 0.000178349 7 1 0.000056943 -0.000004101 -0.000006454 8 6 0.001998040 0.000080331 0.000675386 9 1 0.000177443 0.000013477 0.000068439 10 1 0.000214113 0.000002986 0.000079351 11 6 -0.003033769 -0.000007869 -0.000859544 12 1 -0.000297260 0.000000558 -0.000090945 13 1 -0.000204787 0.000001175 -0.000044717 14 6 -0.003033836 -0.000001457 -0.000859232 15 1 -0.000204770 -0.000001783 -0.000044654 16 1 -0.000297283 -0.000001501 -0.000090906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033836 RMS 0.000812593 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247962 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48657 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690610 -1.505749 0.642400 2 1 0 0.141864 -1.119145 1.489970 3 1 0 0.704710 -2.584725 0.599851 4 6 0 1.294409 -0.732128 -0.264276 5 1 0 1.840212 -1.181888 -1.099327 6 6 0 1.292176 0.735842 -0.264398 7 1 0 1.836471 1.187122 -1.099612 8 6 0 0.686178 1.507771 0.642254 9 1 0 0.138753 1.119640 1.489978 10 1 0 0.696991 2.586779 0.599527 11 6 0 -1.888630 -0.666722 -0.394967 12 1 0 -2.259971 -1.265903 0.424423 13 1 0 -1.510395 -1.260275 -1.216455 14 6 0 -1.890813 0.661250 -0.394460 15 1 0 -1.514542 1.256670 -1.215500 16 1 0 -2.264117 1.258580 0.425388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336085 2.134367 2.127575 0.000000 5 H 2.111891 3.097221 2.478815 1.094300 0.000000 6 C 2.491765 2.800357 3.481122 1.467972 2.162207 7 H 3.405753 3.859597 4.289043 2.162207 2.369013 8 C 3.013523 2.813466 4.092758 2.491765 3.405754 9 H 2.813468 2.238787 3.851617 2.800356 3.859597 10 H 4.092757 3.851613 5.171510 3.481122 4.289045 11 C 2.903890 2.807237 3.375472 3.186393 3.829593 12 H 2.968327 2.631680 3.249523 3.659623 4.374970 13 H 2.891370 3.174053 3.155918 3.008739 3.353569 14 C 3.526288 3.294337 4.273377 3.479094 4.220727 15 H 3.993175 3.963299 4.793422 3.570763 4.149028 16 H 4.052039 3.546217 4.859564 4.135416 5.012599 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127576 2.478816 1.079907 1.804724 0.000000 11 C 3.478759 4.220147 3.526172 3.294600 4.273140 12 H 4.135118 5.012070 4.052223 3.546843 4.859777 13 H 3.570056 4.147881 3.992720 3.963391 4.792721 14 C 3.186518 3.829677 2.903835 2.807199 3.375263 15 H 3.008907 3.353737 2.890928 3.173606 3.155057 16 H 3.660093 4.375563 2.968732 2.631814 3.250015 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853647 2.7129158 1.9003228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4100011160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.741176042676E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=1.54D-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=1.52D-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=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-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 0.001656053 -0.000019766 0.000538793 2 1 0.000149625 -0.000003916 0.000055248 3 1 0.000169663 0.000000872 0.000063135 4 6 0.001007141 -0.000005622 0.000160373 5 1 0.000057722 0.000001894 -0.000001632 6 6 0.001007304 0.000008634 0.000160408 7 1 0.000057741 -0.000001734 -0.000001629 8 6 0.001656609 0.000024930 0.000538831 9 1 0.000149671 0.000004395 0.000055258 10 1 0.000169746 -0.000000346 0.000063137 11 6 -0.002605366 -0.000008646 -0.000703862 12 1 -0.000261980 0.000001108 -0.000079695 13 1 -0.000173265 0.000001799 -0.000032593 14 6 -0.002605421 0.000000647 -0.000703574 15 1 -0.000173250 -0.000002313 -0.000032539 16 1 -0.000261992 -0.000001937 -0.000079658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605421 RMS 0.000692986 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261546 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74786 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703230 -1.505788 0.646485 2 1 0 0.155112 -1.119272 1.494449 3 1 0 0.719741 -2.584799 0.605455 4 6 0 1.302496 -0.732148 -0.263027 5 1 0 1.846089 -1.181812 -1.099597 6 6 0 1.300264 0.735886 -0.263148 7 1 0 1.842349 1.187063 -1.099882 8 6 0 0.698803 1.507850 0.646339 9 1 0 0.152007 1.119809 1.494459 10 1 0 0.712029 2.586900 0.605132 11 6 0 -1.908891 -0.666713 -0.400283 12 1 0 -2.284201 -1.265888 0.417308 13 1 0 -1.525666 -1.260362 -1.219380 14 6 0 -1.911074 0.661179 -0.399774 15 1 0 -1.529812 1.256712 -1.218419 16 1 0 -2.288349 1.258488 0.418277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804685 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111845 3.097158 2.478757 1.094322 0.000000 6 C 2.491784 2.800380 3.481153 1.468036 2.162207 7 H 3.405707 3.859598 4.288982 2.162207 2.368878 8 C 3.013642 2.813656 4.092907 2.491783 3.405707 9 H 2.813657 2.239083 3.851853 2.800379 3.859599 10 H 4.092907 3.851850 5.171705 3.481153 4.288984 11 C 2.936486 2.838121 3.405918 3.214985 3.854121 12 H 3.005797 2.670576 3.286121 3.689462 4.400837 13 H 2.917132 3.195276 3.182139 3.031851 3.374796 14 C 3.553166 3.320725 4.297447 3.505295 4.242952 15 H 4.011951 3.980442 4.810844 3.590307 4.166200 16 H 4.079565 3.575247 4.884107 4.161848 5.035135 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111846 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804684 0.000000 11 C 3.504963 4.242373 3.553056 3.320995 4.297218 12 H 4.161551 5.034605 4.079754 3.575879 4.884327 13 H 3.589605 4.165056 4.011504 3.980543 4.810151 14 C 3.215111 3.854205 2.936437 2.838091 3.405717 15 H 3.032017 3.374962 2.916696 3.194834 3.181288 16 H 3.689932 4.401429 3.006205 2.670718 3.286619 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823309 2.6637514 1.8766641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1164050643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.737575946366E-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=1.43D-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=9.69D-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 0.001367601 0.000008422 0.000422383 2 1 0.000123898 0.000000876 0.000043105 3 1 0.000135004 0.000002355 0.000049456 4 6 0.000922293 -0.000002470 0.000145854 5 1 0.000058191 0.000000524 0.000002366 6 6 0.000922408 0.000005227 0.000145853 7 1 0.000058193 -0.000000363 0.000002361 8 6 0.001368156 -0.000004156 0.000422420 9 1 0.000123959 -0.000000478 0.000043120 10 1 0.000135076 -0.000001935 0.000049454 11 6 -0.002231643 -0.000009470 -0.000571366 12 1 -0.000230781 0.000001795 -0.000070746 13 1 -0.000144945 0.000002567 -0.000021245 14 6 -0.002231691 0.000002626 -0.000571104 15 1 -0.000144933 -0.000002997 -0.000021198 16 1 -0.000230784 -0.000002523 -0.000070712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231691 RMS 0.000589820 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393910 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00914 # 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 0.715477 -1.505641 0.650203 2 1 0 0.167864 -1.119039 1.498416 3 1 0 0.733849 -2.584681 0.610561 4 6 0 1.311158 -0.732159 -0.261667 5 1 0 1.852981 -1.181826 -1.099396 6 6 0 1.308927 0.735923 -0.261789 7 1 0 1.849241 1.187096 -1.099683 8 6 0 0.711055 1.507741 0.650057 9 1 0 0.164765 1.119617 1.498428 10 1 0 0.726144 2.586826 0.610238 11 6 0 -1.929279 -0.666709 -0.405334 12 1 0 -2.309427 -1.265873 0.410042 13 1 0 -1.540449 -1.260438 -1.221730 14 6 0 -1.931462 0.661113 -0.404823 15 1 0 -1.544594 1.256745 -1.220764 16 1 0 -2.313577 1.258393 0.411015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478793 1.094332 0.000000 6 C 2.491691 2.800220 3.481109 1.468084 2.162254 7 H 3.405635 3.859456 4.288978 2.162254 2.368924 8 C 3.013385 2.813315 4.092677 2.491690 3.405636 9 H 2.813316 2.238658 3.851492 2.800219 3.859457 10 H 4.092676 3.851489 5.171513 3.481109 4.288980 11 C 2.968619 2.868253 3.435536 3.244280 3.879763 12 H 3.043881 2.709813 3.322799 3.720844 4.428444 13 H 2.941677 3.215201 3.206765 3.054908 3.396545 14 C 3.579691 3.346405 4.320887 3.532179 4.266247 15 H 4.029791 3.996348 4.827174 3.609838 4.183883 16 H 4.107586 3.604465 4.908752 4.189690 5.059270 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097127 1.081113 0.000000 10 H 2.127418 2.478794 1.079925 1.804642 0.000000 11 C 3.531849 4.265668 3.579588 3.346684 4.320665 12 H 4.189395 5.058739 4.107780 3.605104 4.908977 13 H 3.609139 4.182740 4.029352 3.996458 4.826488 14 C 3.244407 3.879845 2.968577 2.868233 3.435344 15 H 3.055073 3.396708 2.941246 3.214766 3.205922 16 H 3.721313 4.429034 3.044292 2.709964 3.323301 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804066 2.6155697 1.8531921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8276608669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.734514726944E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=1.37D-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=9.71D-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 0.001124920 0.000018811 0.000323850 2 1 0.000100699 0.000002761 0.000032307 3 1 0.000107870 0.000002681 0.000037862 4 6 0.000838227 -0.000000124 0.000133978 5 1 0.000058147 -0.000000141 0.000005551 6 6 0.000838295 0.000002629 0.000133945 7 1 0.000058136 0.000000304 0.000005539 8 6 0.001125439 -0.000015302 0.000323886 9 1 0.000100766 -0.000002437 0.000032326 10 1 0.000107931 -0.000002345 0.000037859 11 6 -0.001907094 -0.000010611 -0.000459211 12 1 -0.000203400 0.000002764 -0.000064197 13 1 -0.000119706 0.000003608 -0.000010297 14 6 -0.001907142 0.000004772 -0.000458976 15 1 -0.000119694 -0.000003966 -0.000010255 16 1 -0.000203395 -0.000003402 -0.000064167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907142 RMS 0.000501141 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828677 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27043 # 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 0.727329 -1.505401 0.653503 2 1 0 0.179915 -1.118630 1.501742 3 1 0 0.747158 -2.584466 0.615096 4 6 0 1.320386 -0.732164 -0.260175 5 1 0 1.861000 -1.181885 -1.098658 6 6 0 1.318155 0.735955 -0.260297 7 1 0 1.857258 1.187177 -1.098947 8 6 0 0.722913 1.507538 0.653358 9 1 0 0.176826 1.119247 1.501757 10 1 0 0.739460 2.586652 0.614772 11 6 0 -1.949770 -0.666711 -0.410086 12 1 0 -2.335827 -1.265859 0.402541 13 1 0 -1.554480 -1.260502 -1.223337 14 6 0 -1.951953 0.661051 -0.409572 15 1 0 -1.558624 1.256768 -1.222366 16 1 0 -2.339978 1.258296 0.403518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491543 2.799975 3.481027 1.468121 2.162323 7 H 3.405554 3.859250 4.289004 2.162323 2.369065 8 C 3.012942 2.812714 4.092255 2.491542 3.405554 9 H 2.812715 2.237879 3.850836 2.799975 3.859250 10 H 4.092254 3.850834 5.171124 3.481027 4.289005 11 C 3.000246 2.897391 3.464419 3.274244 3.906597 12 H 3.082740 2.749341 3.359867 3.753920 4.458028 13 H 2.964651 3.233312 3.229590 3.077608 3.418659 14 C 3.605855 3.371238 4.343792 3.559715 4.290672 15 H 4.046485 4.010710 4.842311 3.629099 4.201924 16 H 4.136288 3.633969 4.933761 4.219086 5.085198 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478878 1.079931 1.804599 0.000000 11 C 3.559388 4.290092 3.605759 3.371527 4.343577 12 H 4.218791 5.084665 4.136487 3.634615 4.933992 13 H 3.628404 4.200780 4.046053 4.010830 4.841631 14 C 3.274370 3.906678 3.000211 2.897382 3.464235 15 H 3.077772 3.418819 2.964226 3.232885 3.228755 16 H 3.754388 4.458615 3.083154 2.749503 3.360372 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080916 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794271 2.5684553 1.8298857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5436681084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.731914512659E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-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 0.000921254 0.000018952 0.000241216 2 1 0.000080236 0.000002937 0.000022904 3 1 0.000086471 0.000002355 0.000028144 4 6 0.000757558 0.000001559 0.000123760 5 1 0.000057543 -0.000000369 0.000008037 6 6 0.000757581 0.000000702 0.000123699 7 1 0.000057517 0.000000531 0.000008015 8 6 0.000921719 -0.000016078 0.000241257 9 1 0.000080310 -0.000002678 0.000022930 10 1 0.000086517 -0.000002085 0.000028137 11 6 -0.001626438 -0.000012413 -0.000364683 12 1 -0.000179406 0.000004228 -0.000060284 13 1 -0.000097498 0.000005119 0.000000780 14 6 -0.001626487 0.000007438 -0.000364471 15 1 -0.000097482 -0.000005414 0.000000813 16 1 -0.000179395 -0.000004785 -0.000060256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626487 RMS 0.000425209 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003977898 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53171 # 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 0.738749 -1.505139 0.656331 2 1 0 0.191065 -1.118186 1.504294 3 1 0 0.759752 -2.584226 0.618993 4 6 0 1.330174 -0.732164 -0.258532 5 1 0 1.870257 -1.181956 -1.097320 6 6 0 1.327943 0.735984 -0.258656 7 1 0 1.866509 1.187274 -1.097614 8 6 0 0.734339 1.507312 0.656186 9 1 0 0.187988 1.118839 1.504315 10 1 0 0.752060 2.586451 0.618668 11 6 0 -1.970330 -0.666716 -0.414497 12 1 0 -2.363638 -1.265849 0.394684 13 1 0 -1.567417 -1.260552 -1.223985 14 6 0 -1.972514 0.660994 -0.413980 15 1 0 -1.571561 1.256781 -1.223008 16 1 0 -2.367790 1.258199 0.395666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804560 0.000000 4 C 1.335757 2.134043 2.127337 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491382 2.799720 3.480934 1.468150 2.162396 7 H 3.405474 3.859040 4.289040 2.162396 2.369232 8 C 3.012454 2.812058 4.091785 2.491381 3.405474 9 H 2.812059 2.237027 3.850117 2.799720 3.859040 10 H 4.091785 3.850115 5.170683 3.480934 4.289041 11 C 3.031293 2.925272 3.492606 3.304835 3.934696 12 H 3.122583 2.789184 3.397646 3.788899 4.489876 13 H 2.985600 3.249005 3.250292 3.099568 3.440904 14 C 3.631617 3.395045 4.366207 3.587868 4.316284 15 H 4.061730 4.023121 4.856060 3.647764 4.220112 16 H 4.165881 3.663878 4.959397 4.250230 5.113160 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127338 2.478975 1.079937 1.804559 0.000000 11 C 3.587543 4.315700 3.631528 3.395347 4.365998 12 H 4.249937 5.112623 4.166085 3.664535 4.959633 13 H 3.647071 4.218965 4.061304 4.023253 4.855386 14 C 3.304960 3.934771 3.031264 2.925277 3.492428 15 H 3.099730 3.441058 2.985182 3.248589 3.249463 16 H 3.789365 4.490457 3.123000 2.789359 3.398154 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125945 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792951 2.5224974 1.8067478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2646613863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729706573826E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-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 0.000750669 0.000014719 0.000172562 2 1 0.000062552 0.000002329 0.000014764 3 1 0.000069412 0.000001784 0.000020169 4 6 0.000682130 0.000002610 0.000114408 5 1 0.000056392 -0.000000355 0.000010006 6 6 0.000682099 -0.000000576 0.000114313 7 1 0.000056356 0.000000515 0.000009976 8 6 0.000751085 -0.000012377 0.000172612 9 1 0.000062625 -0.000002126 0.000014796 10 1 0.000069447 -0.000001566 0.000020160 11 6 -0.001384773 -0.000015361 -0.000285268 12 1 -0.000158194 0.000006512 -0.000059473 13 1 -0.000078407 0.000007410 0.000012738 14 6 -0.001384832 0.000011133 -0.000285079 15 1 -0.000078386 -0.000007655 0.000012767 16 1 -0.000158174 -0.000006996 -0.000059451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384832 RMS 0.000360494 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006561522 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79298 # 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 0.749685 -1.504899 0.658630 2 1 0 0.201111 -1.117791 1.505937 3 1 0 0.771666 -2.584004 0.622202 4 6 0 1.340519 -0.732160 -0.256733 5 1 0 1.880859 -1.182017 -1.095322 6 6 0 1.338287 0.736011 -0.256859 7 1 0 1.877103 1.187365 -1.095624 8 6 0 0.745281 1.507106 0.658486 9 1 0 0.198048 1.118477 1.505964 10 1 0 0.763979 2.586267 0.621874 11 6 0 -1.990912 -0.666725 -0.418517 12 1 0 -2.393159 -1.265847 0.386302 13 1 0 -1.578829 -1.260589 -1.223392 14 6 0 -1.993095 0.660940 -0.417998 15 1 0 -1.582972 1.256784 -1.222410 16 1 0 -2.397311 1.258104 0.387289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804523 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480849 1.468172 2.162460 7 H 3.405402 3.858861 4.289072 2.162460 2.369385 8 C 3.012008 2.811472 4.091356 2.491234 3.405402 9 H 2.811473 2.236270 3.849473 2.799500 3.858862 10 H 4.091356 3.849471 5.170277 3.480848 4.289073 11 C 3.061642 2.951601 3.520069 3.335999 3.964114 12 H 3.163664 2.829441 3.436466 3.826051 4.524319 13 H 3.003942 3.261566 3.268404 3.120298 3.462948 14 C 3.656888 3.417595 4.388118 3.616590 4.343130 15 H 4.075106 4.033043 4.868118 3.665410 4.238163 16 H 4.196593 3.694327 4.985920 4.283374 5.143449 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804522 0.000000 11 C 3.616265 4.342541 3.656806 3.417912 4.387915 12 H 4.283081 5.142906 4.196803 3.694996 4.986160 13 H 3.664718 4.237011 4.074688 4.033191 4.867448 14 C 3.336123 3.964181 3.061621 2.951623 3.519897 15 H 3.120457 3.463093 3.003530 3.261163 3.267581 16 H 3.826513 4.524892 3.164085 2.829632 3.436975 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125902 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799980 2.4778029 1.7838140 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9913546493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000340 -0.000001 -0.000033 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.727830050781E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=9.64D-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 0.000608173 0.000009934 0.000115868 2 1 0.000047576 0.000001512 0.000007633 3 1 0.000055676 0.000001238 0.000013778 4 6 0.000613026 0.000002978 0.000105575 5 1 0.000054742 -0.000000214 0.000011700 6 6 0.000612947 -0.000001155 0.000105448 7 1 0.000054693 0.000000371 0.000011658 8 6 0.000608545 -0.000008034 0.000115930 9 1 0.000047651 -0.000001358 0.000007676 10 1 0.000055699 -0.000001061 0.000013766 11 6 -0.001177676 -0.000020216 -0.000218703 12 1 -0.000138922 0.000010124 -0.000062606 13 1 -0.000062760 0.000010975 0.000026687 14 6 -0.001177751 0.000016626 -0.000218533 15 1 -0.000062729 -0.000011182 0.000026710 16 1 -0.000138889 -0.000010538 -0.000062589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177751 RMS 0.000305675 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011451715 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05423 # 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 0.760062 -1.504698 0.660341 2 1 0 0.209838 -1.117478 1.506524 3 1 0 0.782886 -2.583820 0.624684 4 6 0 1.351417 -0.732152 -0.254780 5 1 0 1.892905 -1.182060 -1.092605 6 6 0 1.349183 0.736035 -0.254908 7 1 0 1.889136 1.187443 -1.092917 8 6 0 0.755666 1.506938 0.660199 9 1 0 0.206793 1.118193 1.506560 10 1 0 0.775203 2.586118 0.624354 11 6 0 -2.011438 -0.666737 -0.422086 12 1 0 -2.424745 -1.265854 0.377163 13 1 0 -1.588179 -1.260608 -1.221190 14 6 0 -2.013622 0.660889 -0.421564 15 1 0 -1.592323 1.256777 -1.220203 16 1 0 -2.428898 1.258014 0.378154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491111 2.799332 3.480777 1.468189 2.162512 7 H 3.405341 3.858729 4.289098 2.162512 2.369505 8 C 3.011640 2.811005 4.091003 2.491110 3.405340 9 H 2.811006 2.235673 3.848959 2.799332 3.858730 10 H 4.091002 3.848958 5.169943 3.480777 4.289098 11 C 3.091124 2.976033 3.546714 3.367650 3.994878 12 H 3.206281 2.870279 3.476665 3.865694 4.561725 13 H 3.018937 3.270134 3.283305 3.139178 3.484343 14 C 3.681524 3.438588 4.409448 3.645802 4.371237 15 H 4.086063 4.039790 4.878054 3.681505 4.255704 16 H 4.228673 3.725467 5.013584 4.318813 5.176396 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804489 0.000000 11 C 3.645476 4.370638 3.681450 3.438925 4.409249 12 H 4.318519 5.175845 4.228889 3.726153 5.013827 13 H 3.680812 4.254541 4.085651 4.039956 4.877387 14 C 3.367770 3.994933 3.091111 2.976077 3.546547 15 H 3.139334 3.484474 3.018533 3.269749 3.282486 16 H 3.866151 4.562286 3.206706 2.870491 3.477174 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816047 2.4345137 1.7611569 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7250417575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000363 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.726230748340E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-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 0.000489686 0.000006565 0.000069026 2 1 0.000035199 0.000000737 0.000001194 3 1 0.000044534 0.000000850 0.000008750 4 6 0.000550734 0.000002536 0.000097396 5 1 0.000052622 0.000000023 0.000013393 6 6 0.000550596 -0.000000907 0.000097232 7 1 0.000052561 0.000000131 0.000013333 8 6 0.000490029 -0.000005027 0.000069107 9 1 0.000035279 -0.000000624 0.000001254 10 1 0.000044546 -0.000000709 0.000008734 11 6 -0.001001237 -0.000028135 -0.000162988 12 1 -0.000120388 0.000015853 -0.000071054 13 1 -0.000051267 0.000016578 0.000044242 14 6 -0.001001337 0.000025087 -0.000162834 15 1 -0.000051217 -0.000016763 0.000044257 16 1 -0.000120338 -0.000016194 -0.000071041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001337 RMS 0.000259663 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020479187 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31546 # 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 0.769786 -1.504539 0.661401 2 1 0 0.217025 -1.117245 1.505902 3 1 0 0.793361 -2.583674 0.626409 4 6 0 1.362845 -0.732141 -0.252684 5 1 0 1.906471 -1.182084 -1.089112 6 6 0 1.360607 0.736059 -0.252816 7 1 0 1.902683 1.187506 -1.089440 8 6 0 0.765396 1.506809 0.661261 9 1 0 0.214004 1.117985 1.505953 10 1 0 0.785680 2.586005 0.626074 11 6 0 -2.031797 -0.666752 -0.425130 12 1 0 -2.458788 -1.265872 0.366958 13 1 0 -1.594827 -1.260607 -1.216917 14 6 0 -2.033981 0.660842 -0.424606 15 1 0 -1.598970 1.256757 -1.215923 16 1 0 -2.462941 1.257927 0.367955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804463 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480723 1.468202 2.162551 7 H 3.405291 3.858642 4.289117 2.162551 2.369593 8 C 3.011351 2.810656 4.090727 2.491012 3.405291 9 H 2.810657 2.235232 3.848575 2.799215 3.858642 10 H 4.090727 3.848575 5.169685 3.480722 4.289117 11 C 3.119504 2.998171 3.572373 3.399648 4.026959 12 H 3.250745 2.911916 3.518578 3.908159 4.602461 13 H 3.029682 3.273698 3.294207 3.155446 3.504510 14 C 3.705320 3.457670 4.430055 3.675376 4.400581 15 H 4.093911 4.042531 4.885320 3.695388 4.272253 16 H 4.262377 3.757471 5.042639 4.356858 5.212338 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133972 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675048 4.399967 3.705254 3.458033 4.429857 12 H 4.356561 5.211774 4.262598 3.758178 5.042883 13 H 3.694692 4.271074 4.093506 4.042720 4.884654 14 C 3.399765 4.026997 3.119500 2.998245 3.572208 15 H 3.155598 3.504621 3.029287 3.273338 3.293389 16 H 3.908609 4.603003 3.251175 2.912158 3.519085 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125856 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842478 2.3928271 1.7388902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4676679360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000384 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.724859953991E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-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 0.000391914 0.000005325 0.000029966 2 1 0.000025301 0.000000039 -0.000004892 3 1 0.000035481 0.000000661 0.000004827 4 6 0.000495314 0.000001133 0.000090305 5 1 0.000050049 0.000000378 0.000015377 6 6 0.000495114 0.000000317 0.000090095 7 1 0.000049983 -0.000000225 0.000015293 8 6 0.000392243 -0.000004082 0.000030070 9 1 0.000025379 0.000000037 -0.000004809 10 1 0.000035487 -0.000000545 0.000004809 11 6 -0.000852062 -0.000040805 -0.000116399 12 1 -0.000100864 0.000024839 -0.000086818 13 1 -0.000045215 0.000025340 0.000067621 14 6 -0.000852203 0.000038215 -0.000116255 15 1 -0.000045137 -0.000025527 0.000067626 16 1 -0.000100785 -0.000025099 -0.000086815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852203 RMS 0.000221690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036652737 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57666 # 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 0.778739 -1.504414 0.661746 2 1 0 0.222456 -1.117078 1.503927 3 1 0 0.803007 -2.583561 0.627345 4 6 0 1.374752 -0.732128 -0.250465 5 1 0 1.921584 -1.182092 -1.084801 6 6 0 1.372508 0.736081 -0.250603 7 1 0 1.917768 1.187557 -1.085150 8 6 0 0.774358 1.506712 0.661609 9 1 0 0.219467 1.117836 1.503997 10 1 0 0.795325 2.585922 0.627005 11 6 0 -2.051827 -0.666768 -0.427570 12 1 0 -2.495646 -1.265904 0.355298 13 1 0 -1.598065 -1.260582 -1.210011 14 6 0 -2.054011 0.660797 -0.427043 15 1 0 -1.602209 1.256722 -1.209012 16 1 0 -2.499800 1.257846 0.356300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479269 1.094353 0.000000 6 C 2.490935 2.799141 3.480683 1.468211 2.162581 7 H 3.405251 3.858593 4.289134 2.162581 2.369652 8 C 3.011129 2.810403 4.090517 2.490935 3.405251 9 H 2.810403 2.234916 3.848296 2.799141 3.858594 10 H 4.090517 3.848296 5.169489 3.480682 4.289134 11 C 3.146484 3.017585 3.596807 3.431775 4.060235 12 H 3.297332 2.954586 3.562491 3.953713 4.646809 13 H 3.035148 3.271138 3.300197 3.168222 3.522750 14 C 3.728012 3.474447 4.449736 3.705110 4.431054 15 H 4.097868 4.040342 4.889279 3.706297 4.287232 16 H 4.297930 3.790513 5.073304 4.397763 5.251543 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081086 0.000000 10 H 2.127263 2.479270 1.079969 1.804440 0.000000 11 C 3.704777 4.430419 3.727955 3.474844 4.449539 12 H 4.397463 5.250960 4.298157 3.791249 5.073547 13 H 3.705594 4.286030 4.097471 4.040561 4.888613 14 C 3.431885 4.060248 3.146491 3.017698 3.596643 15 H 3.168368 3.522834 3.034764 3.270812 3.299379 16 H 3.954155 4.647325 3.297767 2.954865 3.562993 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880945 2.3530120 1.7171723 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2218626398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000401 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.723673348657E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=9.50D-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 0.000312211 0.000006301 -0.000003156 2 1 0.000017763 -0.000000645 -0.000010939 3 1 0.000028155 0.000000659 0.000001765 4 6 0.000446603 -0.000001407 0.000084823 5 1 0.000047023 0.000000892 0.000017909 6 6 0.000446339 0.000002689 0.000084556 7 1 0.000046952 -0.000000739 0.000017790 8 6 0.000312541 -0.000005287 -0.000003015 9 1 0.000017838 0.000000689 -0.000010819 10 1 0.000028154 -0.000000564 0.000001741 11 6 -0.000727245 -0.000060381 -0.000077494 12 1 -0.000077960 0.000038546 -0.000112366 13 1 -0.000046604 0.000038696 0.000099471 14 6 -0.000727449 0.000058172 -0.000077354 15 1 -0.000046483 -0.000038916 0.000099464 16 1 -0.000077837 -0.000038706 -0.000112376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727449 RMS 0.000191506 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064385110 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83781 # 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 0.786802 -1.504315 0.661322 2 1 0 0.225960 -1.116958 1.500491 3 1 0 0.811724 -2.583475 0.627472 4 6 0 1.387039 -0.732114 -0.248148 5 1 0 1.938178 -1.182087 -1.079655 6 6 0 1.384785 0.736103 -0.248294 7 1 0 1.934322 1.187600 -1.080034 8 6 0 0.782431 1.506639 0.661190 9 1 0 0.223012 1.117730 1.500589 10 1 0 0.804038 2.585863 0.627124 11 6 0 -2.071316 -0.666786 -0.429330 12 1 0 -2.535539 -1.265950 0.341727 13 1 0 -1.597231 -1.260529 -1.199859 14 6 0 -2.073501 0.660756 -0.428800 15 1 0 -1.601375 1.256671 -1.198856 16 1 0 -2.539693 1.257772 0.342734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804426 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111990 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010957 2.810222 4.090358 2.490875 3.405222 9 H 2.810222 2.234690 3.848095 2.799100 3.858576 10 H 4.090358 3.848094 5.169344 3.480655 4.289150 11 C 3.171721 3.033865 3.619730 3.463714 4.094447 12 H 3.346178 2.998467 3.608558 4.002442 4.694837 13 H 3.034311 3.261369 3.300362 3.176609 3.538321 14 C 3.749297 3.488545 4.468250 3.734709 4.462426 15 H 4.097157 4.032337 4.889298 3.713452 4.300021 16 H 4.335458 3.824733 5.105707 4.441622 5.294094 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.734368 4.461760 3.749250 3.488986 4.468051 12 H 4.441315 5.293483 4.335692 3.825505 5.105946 13 H 3.712740 4.298786 4.096768 4.032594 4.888629 14 C 3.463813 4.094425 3.171741 3.034029 3.619564 15 H 3.176746 3.538368 3.033939 3.261088 3.299540 16 H 4.002872 4.695317 3.346619 2.998796 3.609050 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099946 2.517203 1.082129 0.000000 16 H 2.125883 2.523725 3.099946 1.081216 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933107 2.3154004 1.6962025 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9908213282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000415 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.722630256823E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=9.45D-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 0.000248384 0.000009280 -0.000031730 2 1 0.000012430 -0.000001378 -0.000017118 3 1 0.000022280 0.000000814 -0.000000639 4 6 0.000404349 -0.000005107 0.000081291 5 1 0.000043566 0.000001593 0.000021130 6 6 0.000404002 0.000006225 0.000080945 7 1 0.000043498 -0.000001434 0.000020954 8 6 0.000248735 -0.000008433 -0.000031538 9 1 0.000012496 0.000001392 -0.000016941 10 1 0.000022272 -0.000000734 -0.000000671 11 6 -0.000624272 -0.000088931 -0.000045125 12 1 -0.000048809 0.000058377 -0.000149752 13 1 -0.000057964 0.000058030 0.000141988 14 6 -0.000624566 0.000087037 -0.000044980 15 1 -0.000057778 -0.000058326 0.000141965 16 1 -0.000048622 -0.000058407 -0.000149777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624566 RMS 0.000169668 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106056506 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09893 # 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 0.793875 -1.504238 0.660113 2 1 0 0.227465 -1.116875 1.495566 3 1 0 0.819431 -2.583409 0.626790 4 6 0 1.399553 -0.732098 -0.245768 5 1 0 1.956062 -1.182072 -1.073708 6 6 0 1.397286 0.736124 -0.245925 7 1 0 1.952151 1.187638 -1.074129 8 6 0 0.789516 1.506584 0.659986 9 1 0 0.224572 1.117653 1.495703 10 1 0 0.811738 2.585821 0.626432 11 6 0 -2.090027 -0.666804 -0.430361 12 1 0 -2.578395 -1.266009 0.325776 13 1 0 -1.591901 -1.260445 -1.185891 14 6 0 -2.092211 0.660717 -0.429829 15 1 0 -1.596045 1.256600 -1.184883 16 1 0 -2.582550 1.257704 0.326788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804417 0.000000 4 C 1.335540 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 H 3.405201 3.858582 4.289169 2.162621 2.369713 8 C 3.010825 2.810094 4.090237 2.490829 3.405201 9 H 2.810094 2.234529 3.847951 2.799085 3.858583 10 H 4.090237 3.847951 5.169236 3.480639 4.289169 11 C 3.194890 3.046724 3.640864 3.495068 4.129192 12 H 3.397167 3.043600 3.656689 4.054108 4.746251 13 H 3.026399 3.243596 3.294020 3.179902 3.550601 14 C 3.768886 3.499696 4.485360 3.763805 4.494326 15 H 4.091205 4.017882 4.884911 3.716243 4.310098 16 H 4.374892 3.860162 5.139808 4.488237 5.339746 6 7 8 9 10 6 C 0.000000 7 H 1.094377 0.000000 8 C 1.335539 2.112013 0.000000 9 H 2.134031 3.097331 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804415 0.000000 11 C 3.763452 4.493616 3.768851 3.500197 4.485155 12 H 4.487919 5.339098 4.375134 3.860984 5.140038 13 H 3.715517 4.308817 4.090826 4.018192 4.884236 14 C 3.495154 4.129120 3.194924 3.046957 3.640691 15 H 3.180026 3.550594 3.026042 3.243377 3.293190 16 H 4.054521 4.746682 3.397616 3.043996 3.657167 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082296 0.000000 16 H 2.125931 2.523717 3.100106 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000148 2.2803307 1.6761953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7778394440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000422 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.721693613131E-01 A.U. after 11 cycles NFock= 10 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=1.28D-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=1.81D-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 0.000198492 0.000013774 -0.000056509 2 1 0.000009039 -0.000002168 -0.000023339 3 1 0.000017647 0.000001081 -0.000002530 4 6 0.000368248 -0.000009754 0.000079682 5 1 0.000039798 0.000002449 0.000024929 6 6 0.000367805 0.000010705 0.000079223 7 1 0.000039734 -0.000002276 0.000024669 8 6 0.000198882 -0.000013033 -0.000056241 9 1 0.000009092 0.000002150 -0.000023074 10 1 0.000017628 -0.000001008 -0.000002577 11 6 -0.000540852 -0.000127135 -0.000018447 12 1 -0.000010960 0.000084789 -0.000198781 13 1 -0.000081435 0.000083794 0.000195078 14 6 -0.000541264 0.000125493 -0.000018288 15 1 -0.000081164 -0.000084213 0.000195033 16 1 -0.000010689 -0.000084649 -0.000198827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541264 RMS 0.000157508 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169511896 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36003 # 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 0.799927 -1.504178 0.658154 2 1 0 0.227063 -1.116819 1.489243 3 1 0 0.826104 -2.583361 0.625350 4 6 0 1.412110 -0.732082 -0.243360 5 1 0 1.974921 -1.182050 -1.067052 6 6 0 1.409824 0.736145 -0.243531 7 1 0 1.970931 1.187671 -1.067533 8 6 0 0.795583 1.506543 0.658035 9 1 0 0.224246 1.117598 1.489434 10 1 0 0.818397 2.585794 0.624977 11 6 0 -2.107755 -0.666821 -0.430668 12 1 0 -2.623758 -1.266082 0.307054 13 1 0 -1.582110 -1.260330 -1.167721 14 6 0 -2.109940 0.660681 -0.430133 15 1 0 -1.586253 1.256509 -1.166708 16 1 0 -2.627913 1.257644 0.308070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081171 0.000000 3 H 1.079999 1.804413 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112040 3.097404 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405187 3.858608 4.289191 2.162635 2.369724 8 C 3.010724 2.810009 4.090148 2.490795 3.405186 9 H 2.810008 2.234419 3.847853 2.799091 3.858609 10 H 4.090148 3.847853 5.169161 3.480633 4.289191 11 C 3.215791 3.056130 3.660031 3.525449 4.163975 12 H 3.449866 3.089827 3.706492 4.108083 4.800321 13 H 3.011208 3.217632 3.281007 3.177867 3.559316 14 C 3.786596 3.507862 4.500912 3.792032 4.526302 15 H 4.079874 3.996859 4.876017 3.714465 4.317229 16 H 4.415915 3.896682 5.175347 4.537055 5.387870 6 7 8 9 10 6 C 0.000000 7 H 1.094392 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134074 3.097402 1.081170 0.000000 10 H 2.127274 2.479450 1.079999 1.804411 0.000000 11 C 3.791662 4.525530 3.786576 3.508444 4.500695 12 H 4.536721 5.387166 4.416166 3.897574 5.175563 13 H 3.713719 4.315883 4.079508 3.997241 4.875332 14 C 3.525514 4.163833 3.215844 3.056459 3.659846 15 H 3.177973 3.559233 3.010872 3.217499 3.280164 16 H 4.108472 4.800682 3.450325 3.090315 3.706947 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100299 1.081483 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082301 2.2480322 1.6573233 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854008641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000422 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.720830934980E-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=1.25D-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=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-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 0.000160683 0.000018950 -0.000077485 2 1 0.000007203 -0.000002952 -0.000029157 3 1 0.000014063 0.000001392 -0.000004014 4 6 0.000337947 -0.000014757 0.000079492 5 1 0.000035944 0.000003360 0.000028875 6 6 0.000337380 0.000015524 0.000078869 7 1 0.000035903 -0.000003159 0.000028490 8 6 0.000161127 -0.000018247 -0.000077111 9 1 0.000007222 0.000002896 -0.000028765 10 1 0.000014043 -0.000001321 -0.000004075 11 6 -0.000474749 -0.000172660 0.000003086 12 1 0.000036033 0.000116196 -0.000255056 13 1 -0.000117136 0.000114418 0.000254391 14 6 -0.000475305 0.000171218 0.000003267 15 1 -0.000116765 -0.000115008 0.000254321 16 1 0.000036406 -0.000115850 -0.000255127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475305 RMS 0.000155800 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248213867 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62114 # 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 0.805024 -1.504133 0.655546 2 1 0 0.225037 -1.116789 1.481739 3 1 0 0.831812 -2.583328 0.623254 4 6 0 1.424538 -0.732066 -0.240955 5 1 0 1.994365 -1.182023 -1.059836 6 6 0 1.422225 0.736166 -0.241147 7 1 0 1.990269 1.187701 -1.060398 8 6 0 0.800699 1.506513 0.655439 9 1 0 0.222322 1.117563 1.482005 10 1 0 0.824084 2.585779 0.622863 11 6 0 -2.124410 -0.666839 -0.430322 12 1 0 -2.670821 -1.266165 0.285339 13 1 0 -1.568476 -1.260184 -1.145274 14 6 0 -2.126595 0.660648 -0.429786 15 1 0 -1.572619 1.256397 -1.144259 16 1 0 -2.674975 1.257592 0.286359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081211 0.000000 3 H 1.080010 1.804414 0.000000 4 C 1.335514 2.134125 2.127287 0.000000 5 H 2.112065 3.097480 2.479512 1.094409 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405177 3.858649 4.289215 2.162647 2.369727 8 C 3.010649 2.809959 4.090086 2.490770 3.405177 9 H 2.809958 2.234353 3.847795 2.799114 3.858651 10 H 4.090087 3.847796 5.169112 3.480635 4.289214 11 C 3.234464 3.062407 3.677255 3.554595 4.198334 12 H 3.503595 3.136827 3.757332 4.163437 4.855979 13 H 2.989309 3.184094 3.261869 3.170936 3.564722 14 C 3.802448 3.513315 4.514913 3.819143 4.557928 15 H 4.063620 3.969816 4.863011 3.708489 4.321619 16 H 4.458006 3.934042 5.211883 4.587243 5.437526 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112064 0.000000 9 H 2.134124 3.097477 1.081209 0.000000 10 H 2.127287 2.479511 1.080010 1.804412 0.000000 11 C 3.818748 4.557071 3.802447 3.514005 4.514680 12 H 4.586888 5.436747 4.458270 3.935027 5.212077 13 H 3.707716 4.320187 4.063272 3.970294 4.862313 14 C 3.554633 4.198098 3.234541 3.062862 3.677051 15 H 3.171016 3.564537 2.988998 3.184077 3.261006 16 H 4.163796 4.856247 3.504068 3.137436 3.757756 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124385 3.100502 2.516585 1.082718 0.000000 16 H 2.126073 2.523761 3.100502 1.081631 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178547 2.2184967 1.6396473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141083567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000416 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.720016157843E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 0.000133159 0.000023752 -0.000094042 2 1 0.000006407 -0.000003613 -0.000033905 3 1 0.000011401 0.000001669 -0.000005133 4 6 0.000312918 -0.000019306 0.000079859 5 1 0.000032328 0.000004172 0.000032320 6 6 0.000312217 0.000019879 0.000079034 7 1 0.000032318 -0.000003934 0.000031780 8 6 0.000133672 -0.000023034 -0.000093532 9 1 0.000006386 0.000003517 -0.000033357 10 1 0.000011376 -0.000001596 -0.000005214 11 6 -0.000423718 -0.000219903 0.000019746 12 1 0.000089471 0.000148802 -0.000310093 13 1 -0.000161971 0.000146124 0.000311433 14 6 -0.000424419 0.000218613 0.000019952 15 1 -0.000161494 -0.000146912 0.000311339 16 1 0.000089948 -0.000148228 -0.000310189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424419 RMS 0.000162551 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333034758 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88229 # 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 0.809344 -1.504100 0.652439 2 1 0 0.221823 -1.116782 1.473360 3 1 0 0.836727 -2.583308 0.620650 4 6 0 1.436728 -0.732050 -0.238570 5 1 0 2.014028 -1.181992 -1.052230 6 6 0 1.434381 0.736187 -0.238790 7 1 0 2.009794 1.187728 -1.052898 8 6 0 0.805042 1.506495 0.652349 9 1 0 0.219237 1.117548 1.473724 10 1 0 0.828971 2.585775 0.620233 11 6 0 -2.140068 -0.666855 -0.429457 12 1 0 -2.718601 -1.266255 0.260637 13 1 0 -1.552133 -1.260013 -1.118836 14 6 0 -2.142252 0.660617 -0.428919 15 1 0 -1.556274 1.256264 -1.117817 16 1 0 -2.722754 1.257549 0.261661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081253 0.000000 3 H 1.080023 1.804417 0.000000 4 C 1.335504 2.134179 2.127303 0.000000 5 H 2.112088 3.097557 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 H 3.405172 3.858703 4.289238 2.162657 2.369724 8 C 3.010598 2.809944 4.090049 2.490753 3.405172 9 H 2.809942 2.234331 3.847774 2.799152 3.858704 10 H 4.090049 3.847776 5.169089 3.480643 4.289238 11 C 3.251232 3.066216 3.692808 3.582480 4.231988 12 H 3.557595 3.184201 3.808491 4.219164 4.912077 13 H 2.962021 3.144347 3.237835 3.160206 3.567636 14 C 3.816707 3.516626 4.527578 3.845108 4.588942 15 H 4.043460 3.937915 4.846755 3.699261 4.323939 16 H 4.500570 3.971926 5.248901 4.637891 5.487693 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112086 0.000000 9 H 2.134178 3.097554 1.081251 0.000000 10 H 2.127303 2.479566 1.080023 1.804414 0.000000 11 C 3.844681 4.587975 3.816730 3.517458 4.527322 12 H 4.637507 5.486815 4.500849 3.973033 5.249068 13 H 3.698454 4.322396 4.043134 3.938517 4.846040 14 C 3.582481 4.231629 3.251337 3.066833 3.692577 15 H 3.160251 3.567318 2.961742 3.144482 3.236945 16 H 4.219484 4.912225 3.558084 3.184966 3.808873 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806553 0.000000 14 C 1.327473 2.126147 2.124392 0.000000 15 H 2.124392 3.100684 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286704 2.1914111 1.6230720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620467199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000406 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.719231610286E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 0.000114362 0.000027325 -0.000105365 2 1 0.000006243 -0.000004059 -0.000037010 3 1 0.000009539 0.000001855 -0.000005900 4 6 0.000292342 -0.000022719 0.000079975 5 1 0.000029169 0.000004762 0.000034704 6 6 0.000291483 0.000023085 0.000078897 7 1 0.000029194 -0.000004475 0.000033972 8 6 0.000114958 -0.000026543 -0.000104687 9 1 0.000006174 0.000003917 -0.000036272 10 1 0.000009507 -0.000001776 -0.000006007 11 6 -0.000385530 -0.000261808 0.000031571 12 1 0.000143975 0.000177824 -0.000354266 13 1 -0.000210087 0.000174137 0.000356537 14 6 -0.000386354 0.000260632 0.000031807 15 1 -0.000209520 -0.000175128 0.000356427 16 1 0.000144545 -0.000177028 -0.000354381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386354 RMS 0.000172983 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420058053 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 0.809294 -1.504098 0.652492 2 1 0 0.222108 -1.116779 1.473602 3 1 0 0.836649 -2.583307 0.620691 4 6 0 1.436362 -0.732052 -0.238696 5 1 0 2.013353 -1.181995 -1.052523 6 6 0 1.434016 0.736187 -0.238914 7 1 0 2.009124 1.187729 -1.053189 8 6 0 0.804992 1.506493 0.652401 9 1 0 0.219518 1.117546 1.473964 10 1 0 0.828894 2.585774 0.620274 11 6 0 -2.139678 -0.666855 -0.429393 12 1 0 -2.719174 -1.266246 0.258690 13 1 0 -1.550783 -1.259990 -1.116775 14 6 0 -2.141862 0.660618 -0.428855 15 1 0 -1.554924 1.256244 -1.115755 16 1 0 -2.723327 1.257540 0.259713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804390 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097438 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162640 7 H 3.405125 3.858608 4.289206 2.162641 2.369728 8 C 3.010594 2.809925 4.090045 2.490735 3.405124 9 H 2.809924 2.234327 3.847758 2.799093 3.858610 10 H 4.090046 3.847759 5.169086 3.480634 4.289204 11 C 3.250829 3.066244 3.692423 3.581714 4.230996 12 H 3.558334 3.185826 3.809143 4.219151 4.911536 13 H 2.959705 3.142245 3.235704 3.157970 3.565568 14 C 3.816364 3.516651 4.527264 3.844395 4.588028 15 H 4.041747 3.936223 4.845309 3.697343 4.322223 16 H 4.501148 3.973223 5.249365 4.637876 5.487206 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081214 0.000000 10 H 2.127286 2.479506 1.080024 1.804388 0.000000 11 C 3.843969 4.587064 3.816386 3.517479 4.527009 12 H 4.637492 5.486330 4.501426 3.974326 5.249532 13 H 3.696537 4.320684 4.041421 3.936822 4.844595 14 C 3.581716 4.230641 3.250933 3.066858 3.692193 15 H 3.158017 3.565255 2.959426 3.142376 3.234816 16 H 4.219471 4.911687 3.558822 3.186587 3.809525 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288764 2.1921875 1.6234673 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733503409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.719216768995E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 0.000103607 0.000000699 -0.000083953 2 1 -0.000007483 -0.000000030 -0.000018580 3 1 0.000009936 0.000000028 -0.000006003 4 6 0.000307018 0.000000331 0.000059941 5 1 0.000041911 0.000000082 0.000016507 6 6 0.000306017 0.000000585 0.000059146 7 1 0.000041578 0.000000042 0.000016243 8 6 0.000104274 -0.000000369 -0.000083482 9 1 -0.000007170 0.000000011 -0.000018339 10 1 0.000009866 0.000000002 -0.000006064 11 6 -0.000389134 -0.000000910 0.000027683 12 1 -0.000103254 0.000000216 -0.000059048 13 1 0.000037598 0.000000812 0.000063624 14 6 -0.000389118 -0.000000272 0.000027734 15 1 0.000037604 -0.000000727 0.000063632 16 1 -0.000103249 -0.000000501 -0.000059040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389134 RMS 0.000109858 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 = 0.0007626126 Magnitude of analytic gradient = 0.0007611165 Magnitude of difference = 0.0000048431 Angle between gradients (degrees)= 0.3464 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692866695 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14349 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813160 -1.504080 0.649007 2 1 0 0.217960 -1.116799 1.464453 3 1 0 0.841115 -2.583301 0.617700 4 6 0 1.448668 -0.732036 -0.236219 5 1 0 2.033632 -1.181959 -1.044416 6 6 0 1.446275 0.736208 -0.236474 7 1 0 2.029219 1.187753 -1.045225 8 6 0 0.808888 1.506486 0.648938 9 1 0 0.215542 1.117555 1.464946 10 1 0 0.833321 2.585782 0.617250 11 6 0 -2.154984 -0.666870 -0.428231 12 1 0 -2.766118 -1.266350 0.233220 13 1 0 -1.534584 -1.259825 -1.089010 14 6 0 -2.157167 0.660587 -0.427691 15 1 0 -1.538722 1.256116 -1.087986 16 1 0 -2.770268 1.257513 0.234248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080037 1.804423 0.000000 4 C 1.335495 2.134237 2.127318 0.000000 5 H 2.112107 3.097634 2.479614 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 H 3.405171 3.858769 4.289261 2.162665 2.369716 8 C 3.010569 2.809961 4.090034 2.490743 3.405170 9 H 2.809959 2.234355 3.847792 2.799204 3.858771 10 H 4.090035 3.847795 5.169089 3.480657 4.289260 11 C 3.266687 3.068478 3.707195 3.609352 4.264916 12 H 3.611180 3.231566 3.859315 4.274375 4.967603 13 H 2.931257 3.100329 3.210669 3.147317 3.569344 14 C 3.829870 3.518599 4.539311 3.870156 4.619321 15 H 4.020843 3.902769 4.828469 3.688191 4.325254 16 H 4.543058 4.010021 5.285923 4.688183 5.537460 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335494 2.112105 0.000000 9 H 2.134235 3.097629 1.081293 0.000000 10 H 2.127318 2.479613 1.080037 1.804419 0.000000 11 C 3.869686 4.618210 3.829923 3.519615 4.539025 12 H 4.687761 5.536452 4.543358 4.011290 5.286053 13 H 3.687342 4.323569 4.020548 3.903533 4.827732 14 C 3.609305 4.264397 3.266827 3.069306 3.706926 15 H 3.147314 3.568852 2.931018 3.100662 3.209740 16 H 4.274643 4.967594 3.611691 3.232532 3.859643 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403679 2.1661710 1.6073448 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248422932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000408 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.718468417324E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 0.000103195 0.000029621 -0.000111066 2 1 0.000006630 -0.000004297 -0.000038418 3 1 0.000008374 0.000001963 -0.000006307 4 6 0.000274811 -0.000024998 0.000079555 5 1 0.000026334 0.000005126 0.000035934 6 6 0.000273766 0.000025127 0.000078154 7 1 0.000026407 -0.000004775 0.000034964 8 6 0.000103885 -0.000028718 -0.000110183 9 1 0.000006498 0.000004100 -0.000037444 10 1 0.000008337 -0.000001872 -0.000006446 11 6 -0.000357976 -0.000285866 0.000038395 12 1 0.000186108 0.000194624 -0.000372611 13 1 -0.000247431 0.000189916 0.000374822 14 6 -0.000358843 0.000284772 0.000038658 15 1 -0.000246819 -0.000191063 0.000374720 16 1 0.000186725 -0.000193659 -0.000372728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374822 RMS 0.000179114 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462129204 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 0.813116 -1.504077 0.649084 2 1 0 0.218328 -1.116796 1.464775 3 1 0 0.841040 -2.583300 0.617761 4 6 0 1.448226 -0.732037 -0.236378 5 1 0 2.032808 -1.181963 -1.044796 6 6 0 1.445835 0.736208 -0.236632 7 1 0 2.028402 1.187755 -1.045602 8 6 0 0.808843 1.506484 0.649014 9 1 0 0.215903 1.117553 1.465265 10 1 0 0.833247 2.585781 0.617312 11 6 0 -2.154530 -0.666870 -0.428159 12 1 0 -2.766610 -1.266338 0.231046 13 1 0 -1.533192 -1.259801 -1.086714 14 6 0 -2.156713 0.660588 -0.427618 15 1 0 -1.537330 1.256094 -1.085690 16 1 0 -2.770761 1.257502 0.232074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804394 0.000000 4 C 1.335460 2.134153 2.127299 0.000000 5 H 2.112022 3.097505 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 H 3.405119 3.858667 4.289226 2.162648 2.369722 8 C 3.010564 2.809941 4.090030 2.490724 3.405118 9 H 2.809940 2.234350 3.847775 2.799141 3.858669 10 H 4.090031 3.847778 5.169086 3.480647 4.289224 11 C 3.266235 3.068565 3.706763 3.608446 4.263727 12 H 3.611885 3.233312 3.859932 4.274203 4.966821 13 H 2.928792 3.098124 3.208404 3.144910 3.567095 14 C 3.829484 3.518674 4.538959 3.869311 4.618224 15 H 4.019028 3.901002 4.826938 3.686128 4.323387 16 H 4.543610 4.011420 5.286361 4.688023 5.536755 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134154 3.097504 1.081254 0.000000 10 H 2.127299 2.479547 1.080038 1.804392 0.000000 11 C 3.868843 4.617119 3.829537 3.519684 4.538674 12 H 4.687602 5.535751 4.543909 4.012682 5.286492 13 H 3.685281 4.321709 4.018732 3.901761 4.826203 14 C 3.608400 4.263214 3.266374 3.069386 3.706496 15 H 3.144909 3.566612 2.928552 3.098450 3.207478 16 H 4.274472 4.966818 3.612394 3.234270 3.860260 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099611 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405499 2.1670521 1.6078042 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374295222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.718450928245E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-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 0.000091002 0.000000441 -0.000087187 2 1 -0.000008085 -0.000000085 -0.000018776 3 1 0.000008779 0.000000005 -0.000006359 4 6 0.000291379 0.000000265 0.000057594 5 1 0.000040253 0.000000089 0.000016323 6 6 0.000290124 0.000000604 0.000056583 7 1 0.000039837 0.000000031 0.000015987 8 6 0.000091813 -0.000000149 -0.000086592 9 1 -0.000007698 0.000000064 -0.000018470 10 1 0.000008689 0.000000022 -0.000006436 11 6 -0.000361948 -0.000001066 0.000033247 12 1 -0.000098785 0.000000367 -0.000063320 13 1 0.000037656 0.000000966 0.000068690 14 6 -0.000361908 -0.000000035 0.000033322 15 1 0.000037668 -0.000000886 0.000068702 16 1 -0.000098776 -0.000000634 -0.000063308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361948 RMS 0.000103702 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 = 0.0007206763 Magnitude of analytic gradient = 0.0007184682 Magnitude of difference = 0.0000063846 Angle between gradients (degrees)= 0.4770 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765650737 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40472 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816747 -1.504069 0.645424 2 1 0 0.213942 -1.116838 1.455343 3 1 0 0.845244 -2.583305 0.614571 4 6 0 1.460393 -0.732022 -0.233885 5 1 0 2.052999 -1.181926 -1.036526 6 6 0 1.457942 0.736230 -0.234187 7 1 0 2.048354 1.187777 -1.037519 8 6 0 0.812512 1.506487 0.645383 9 1 0 0.211739 1.117584 1.456004 10 1 0 0.837400 2.585799 0.614078 11 6 0 -2.169471 -0.666885 -0.426833 12 1 0 -2.812744 -1.266444 0.203433 13 1 0 -1.517090 -1.259630 -1.056532 14 6 0 -2.171652 0.660558 -0.426288 15 1 0 -1.521221 1.255958 -1.055499 16 1 0 -2.816889 1.257482 0.204470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081337 0.000000 3 H 1.080053 1.804429 0.000000 4 C 1.335485 2.134295 2.127330 0.000000 5 H 2.112121 3.097706 2.479648 1.094453 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162675 7 H 3.405171 3.858845 4.289281 2.162674 2.369708 8 C 3.010558 2.810009 4.090038 2.490740 3.405171 9 H 2.810006 2.234423 3.847845 2.799269 3.858846 10 H 4.090040 3.847850 5.169109 3.480675 4.289280 11 C 3.281480 3.070131 3.720980 3.635573 4.297238 12 H 3.664018 3.278794 3.909480 4.328575 5.021962 13 H 2.898827 3.053912 3.182031 3.133771 3.570991 14 C 3.842486 3.520046 4.550570 3.894618 4.649173 15 H 3.997122 3.865913 4.809286 3.676567 4.326510 16 H 4.585184 4.048212 5.322691 4.737661 5.586286 6 7 8 9 10 6 C 0.000000 7 H 1.094451 0.000000 8 C 1.335485 2.112118 0.000000 9 H 2.134292 3.097700 1.081333 0.000000 10 H 2.127330 2.479647 1.080053 1.804425 0.000000 11 C 3.894095 4.647878 3.842579 3.521302 4.550245 12 H 4.737191 5.585109 4.585515 4.049694 5.322778 13 H 3.675666 4.324645 3.996868 3.866889 4.808522 14 C 3.635461 4.296512 3.281662 3.071228 3.720660 15 H 3.133702 3.570272 2.898634 3.054496 3.181047 16 H 4.328777 5.021752 3.664555 3.280015 3.909736 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083268 0.000000 16 H 2.126236 2.523929 3.100879 1.081899 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526145 2.1421102 1.5921705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969660976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000403 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717728765611E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=9.23D-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 0.000098340 0.000029929 -0.000110292 2 1 0.000007200 -0.000004246 -0.000037650 3 1 0.000007821 0.000001933 -0.000006326 4 6 0.000259525 -0.000025511 0.000077784 5 1 0.000024025 0.000005155 0.000035525 6 6 0.000258256 0.000025386 0.000075999 7 1 0.000024145 -0.000004732 0.000034280 8 6 0.000099137 -0.000028864 -0.000109176 9 1 0.000007004 0.000003989 -0.000036413 10 1 0.000007774 -0.000001828 -0.000006504 11 6 -0.000339046 -0.000303688 0.000040169 12 1 0.000226337 0.000207335 -0.000379716 13 1 -0.000284114 0.000201426 0.000380864 14 6 -0.000339896 0.000302652 0.000040472 15 1 -0.000283485 -0.000202744 0.000380798 16 1 0.000226976 -0.000206195 -0.000379813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380864 RMS 0.000184068 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511668463 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 0.816706 -1.504067 0.645524 2 1 0 0.214376 -1.116836 1.455741 3 1 0 0.845168 -2.583304 0.614650 4 6 0 1.459891 -0.732024 -0.234072 5 1 0 2.052055 -1.181930 -1.036983 6 6 0 1.457443 0.736230 -0.234373 7 1 0 2.047421 1.187778 -1.037970 8 6 0 0.812470 1.506485 0.645481 9 1 0 0.212162 1.117583 1.456397 10 1 0 0.837327 2.585798 0.614158 11 6 0 -2.168964 -0.666885 -0.426757 12 1 0 -2.813158 -1.266431 0.201036 13 1 0 -1.515676 -1.259606 -1.054018 14 6 0 -2.171144 0.660559 -0.426212 15 1 0 -1.519808 1.255937 -1.052986 16 1 0 -2.817303 1.257469 0.202073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081297 0.000000 3 H 1.080054 1.804401 0.000000 4 C 1.335449 2.134211 2.127310 0.000000 5 H 2.112034 3.097576 2.479580 1.094413 0.000000 6 C 2.490721 2.799206 3.480664 1.468256 2.162657 7 H 3.405120 3.858743 4.289245 2.162657 2.369713 8 C 3.010554 2.809991 4.090035 2.490720 3.405118 9 H 2.809989 2.234421 3.847831 2.799207 3.858745 10 H 4.090037 3.847834 5.169108 3.480664 4.289243 11 C 3.280988 3.070271 3.720508 3.634551 4.295888 12 H 3.664691 3.280644 3.910062 4.328263 5.020970 13 H 2.896241 3.051615 3.179656 3.131239 3.568618 14 C 3.842066 3.520168 4.550185 3.893664 4.647926 15 H 3.995228 3.864085 4.807690 3.674399 4.324541 16 H 4.585712 4.049702 5.323106 4.737372 5.585390 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097575 1.081295 0.000000 10 H 2.127311 2.479579 1.080054 1.804398 0.000000 11 C 3.893144 4.646640 3.842158 3.521414 4.549861 12 H 4.736904 5.584220 4.586041 4.051175 5.323193 13 H 3.673502 4.322686 3.994975 3.865053 4.806929 14 C 3.634442 4.295172 3.281169 3.071357 3.720190 15 H 3.131172 3.567911 2.896046 3.052189 3.178676 16 H 4.328467 5.020768 3.665225 3.281853 3.910319 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123868 0.000000 15 H 2.123867 3.099623 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099624 1.081002 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527685 2.1430710 1.5926801 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105249176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717709206586E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 0.000085920 0.000000241 -0.000085397 2 1 -0.000007571 -0.000000135 -0.000018180 3 1 0.000008236 -0.000000013 -0.000006314 4 6 0.000276821 0.000000199 0.000055486 5 1 0.000038195 0.000000093 0.000015790 6 6 0.000275256 0.000000623 0.000054203 7 1 0.000037680 0.000000021 0.000015367 8 6 0.000086904 0.000000042 -0.000084663 9 1 -0.000007095 0.000000115 -0.000017796 10 1 0.000008123 0.000000040 -0.000006414 11 6 -0.000343257 -0.000001273 0.000033603 12 1 -0.000092362 0.000000556 -0.000065778 13 1 0.000034322 0.000001111 0.000071043 14 6 -0.000343169 0.000000225 0.000033741 15 1 0.000034342 -0.000001044 0.000071066 16 1 -0.000092345 -0.000000800 -0.000065756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343257 RMS 0.000098760 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 = 0.0006871257 Magnitude of analytic gradient = 0.0006842289 Magnitude of difference = 0.0000079428 Angle between gradients (degrees)= 0.6180 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822018400 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66592 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820418 -1.504065 0.641866 2 1 0 0.210265 -1.116898 1.446345 3 1 0 0.849420 -2.583316 0.611428 4 6 0 1.472018 -0.732010 -0.231543 5 1 0 2.072060 -1.181893 -1.028670 6 6 0 1.469490 0.736252 -0.231908 7 1 0 2.067114 1.187801 -1.029906 8 6 0 0.816231 1.506495 0.641860 9 1 0 0.208338 1.117635 1.447226 10 1 0 0.841510 2.585825 0.610877 11 6 0 -2.183945 -0.666901 -0.425460 12 1 0 -2.857892 -1.266534 0.171842 13 1 0 -1.501079 -1.259441 -1.022377 14 6 0 -2.186119 0.660528 -0.424907 15 1 0 -1.505198 1.255800 -1.021328 16 1 0 -2.862026 1.257451 0.172895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081374 0.000000 3 H 1.080070 1.804436 0.000000 4 C 1.335475 2.134353 2.127337 0.000000 5 H 2.112130 3.097773 2.479669 1.094467 0.000000 6 C 2.490742 2.799347 3.480695 1.468264 2.162684 7 H 3.405174 3.858930 4.289298 2.162683 2.369700 8 C 3.010563 2.810086 4.090059 2.490741 3.405174 9 H 2.810081 2.234534 3.847933 2.799346 3.858931 10 H 4.090061 3.847939 5.169147 3.480695 4.289297 11 C 3.296396 3.072197 3.734848 3.661680 4.329279 12 H 3.715819 3.325709 3.958702 4.381387 5.074723 13 H 2.866862 3.007259 3.153858 3.121363 3.573986 14 C 3.855222 3.521858 4.561910 3.918994 4.678797 15 H 3.973859 3.829088 4.790505 3.665919 4.328877 16 H 4.626695 4.086341 5.358978 4.785965 5.633770 6 7 8 9 10 6 C 0.000000 7 H 1.094464 0.000000 8 C 1.335474 2.112126 0.000000 9 H 2.134349 3.097766 1.081370 0.000000 10 H 2.127337 2.479666 1.080070 1.804430 0.000000 11 C 3.918403 4.677261 3.855369 3.523426 4.561534 12 H 4.785436 5.632374 4.627071 4.088109 5.359011 13 H 3.664957 4.326783 3.973665 3.830344 4.789709 14 C 3.661484 4.328283 3.296628 3.073638 3.734455 15 H 3.121199 3.572970 2.866718 3.008164 3.152793 16 H 4.381501 5.074249 3.716387 3.327252 3.958862 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083383 0.000000 16 H 2.126253 2.523988 3.100902 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650406 2.1184351 1.5771772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718369789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000402 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.717018839050E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=9.20D-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 0.000098627 0.000028813 -0.000103511 2 1 0.000008028 -0.000003986 -0.000035164 3 1 0.000007756 0.000001828 -0.000005965 4 6 0.000244905 -0.000024729 0.000074750 5 1 0.000021920 0.000004944 0.000033786 6 6 0.000243363 0.000024311 0.000072491 7 1 0.000022093 -0.000004432 0.000032213 8 6 0.000099543 -0.000027533 -0.000102129 9 1 0.000007758 0.000003663 -0.000033618 10 1 0.000007695 -0.000001705 -0.000006192 11 6 -0.000326181 -0.000306092 0.000037000 12 1 0.000252539 0.000209519 -0.000366403 13 1 -0.000307436 0.000202478 0.000365900 14 6 -0.000326894 0.000305097 0.000037364 15 1 -0.000306856 -0.000203949 0.000365917 16 1 0.000253141 -0.000208227 -0.000366439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366439 RMS 0.000182860 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552981764 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 0.820376 -1.504064 0.641978 2 1 0 0.210735 -1.116898 1.446793 3 1 0 0.849340 -2.583317 0.611515 4 6 0 1.471477 -0.732011 -0.231752 5 1 0 2.071043 -1.181897 -1.029183 6 6 0 1.468954 0.736252 -0.232115 7 1 0 2.066113 1.187802 -1.030410 8 6 0 0.816187 1.506494 0.641970 9 1 0 0.208793 1.117636 1.447666 10 1 0 0.841434 2.585825 0.610965 11 6 0 -2.183400 -0.666900 -0.425375 12 1 0 -2.858253 -1.266519 0.169274 13 1 0 -1.499651 -1.259420 -1.019686 14 6 0 -2.185575 0.660530 -0.424822 15 1 0 -1.503770 1.255781 -1.018636 16 1 0 -2.862387 1.257438 0.170327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080071 1.804409 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097649 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480685 1.468265 2.162666 7 H 3.405126 3.858834 4.289264 2.162667 2.369705 8 C 3.010560 2.810070 4.090058 2.490723 3.405123 9 H 2.810067 2.234535 3.847922 2.799288 3.858835 10 H 4.090060 3.847927 5.169147 3.480684 4.289261 11 C 3.295870 3.072359 3.734341 3.660581 4.327828 12 H 3.716475 3.327631 3.959265 4.380991 5.073600 13 H 2.864176 3.004872 3.151393 3.118751 3.571549 14 C 3.854772 3.522001 4.561495 3.917968 4.677455 15 H 3.971906 3.827201 4.788861 3.663687 4.326855 16 H 4.627212 4.087899 5.359381 4.785599 5.632754 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097648 1.081334 0.000000 10 H 2.127319 2.479601 1.080071 1.804406 0.000000 11 C 3.917381 4.675933 3.854917 3.523555 4.561123 12 H 4.785073 5.631368 4.627586 4.089652 5.359415 13 H 3.662730 4.324776 3.971711 3.828447 4.788070 14 C 3.660389 4.326847 3.296099 3.073785 3.733952 15 H 3.118592 3.570550 2.864030 3.005762 3.150333 16 H 4.381108 5.073138 3.717040 3.329157 3.959427 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123807 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651712 2.1194436 1.5777184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858669110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716999119255E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 0.000086879 0.000000109 -0.000078709 2 1 -0.000006097 -0.000000170 -0.000016796 3 1 0.000008186 -0.000000025 -0.000005875 4 6 0.000262034 0.000000145 0.000053220 5 1 0.000035651 0.000000090 0.000014857 6 6 0.000260093 0.000000628 0.000051601 7 1 0.000035014 0.000000015 0.000014325 8 6 0.000088064 0.000000188 -0.000077823 9 1 -0.000005513 0.000000156 -0.000016317 10 1 0.000008042 0.000000052 -0.000006004 11 6 -0.000330375 -0.000001508 0.000029215 12 1 -0.000084109 0.000000756 -0.000065677 13 1 0.000028188 0.000001222 0.000070047 14 6 -0.000330202 0.000000491 0.000029477 15 1 0.000028224 -0.000001177 0.000070093 16 1 -0.000084078 -0.000000973 -0.000065635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330375 RMS 0.000094338 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 = 0.0006569237 Magnitude of analytic gradient = 0.0006535961 Magnitude of difference = 0.0000090722 Angle between gradients (degrees)= 0.7380 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855971838 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92707 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824464 -1.504065 0.638500 2 1 0 0.207393 -1.116973 1.437765 3 1 0 0.853929 -2.583333 0.608436 4 6 0 1.483633 -0.731998 -0.229182 5 1 0 2.090730 -1.181864 -1.020977 6 6 0 1.481005 0.736274 -0.229630 7 1 0 2.085390 1.187824 -1.022536 8 6 0 0.820337 1.506510 0.638538 9 1 0 0.205826 1.117706 1.438935 10 1 0 0.845931 2.585857 0.607804 11 6 0 -2.198779 -0.666917 -0.424289 12 1 0 -2.901219 -1.266614 0.139112 13 1 0 -1.487645 -1.259271 -0.987565 14 6 0 -2.200943 0.660498 -0.423720 15 1 0 -1.491740 1.255651 -0.986481 16 1 0 -2.905332 1.257418 0.140196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 H 1.080088 1.804441 0.000000 4 C 1.335464 2.134410 2.127339 0.000000 5 H 2.112133 3.097835 2.479673 1.094479 0.000000 6 C 2.490746 2.799432 3.480714 1.468275 2.162694 7 H 3.405179 3.859021 4.289312 2.162693 2.369695 8 C 3.010578 2.810183 4.090091 2.490746 3.405178 9 H 2.810177 2.234680 3.848046 2.799430 3.859022 10 H 4.090094 3.848054 5.169197 3.480715 4.289309 11 C 3.312150 3.075624 3.749427 3.688152 4.361318 12 H 3.766495 3.372293 4.006889 4.432650 5.125675 13 H 2.837227 2.962368 3.127832 3.111536 3.579368 14 C 3.868686 3.524856 4.573842 3.943728 4.708447 15 H 3.952392 3.793860 4.773230 3.657472 4.333216 16 H 4.667491 4.124376 5.394689 4.832932 5.679706 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 C 1.335463 2.112128 0.000000 9 H 2.134405 3.097825 1.081401 0.000000 10 H 2.127340 2.479671 1.080088 1.804433 0.000000 11 C 3.943051 4.706599 3.868908 3.526841 4.573403 12 H 4.832331 5.678025 4.667936 4.126530 5.394659 13 H 3.656440 4.330829 3.952282 3.795493 4.772399 14 C 3.687839 4.359966 3.312440 3.077508 3.748932 15 H 3.111236 3.577955 2.837132 2.963681 3.126644 16 H 4.432642 5.124851 3.767095 3.374248 4.006917 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126248 2.124201 0.000000 15 H 2.124201 3.100873 2.514926 1.083455 0.000000 16 H 2.126246 2.524036 3.100872 1.081886 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772607 2.0944759 1.5620537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432789264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000404 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716348567861E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.95D-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=4.92D-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 0.000102033 0.000026328 -0.000091479 2 1 0.000008841 -0.000003542 -0.000031210 3 1 0.000008016 0.000001656 -0.000005266 4 6 0.000229982 -0.000022676 0.000070139 5 1 0.000020018 0.000004507 0.000030780 6 6 0.000228096 0.000021921 0.000067294 7 1 0.000020247 -0.000003890 0.000028815 8 6 0.000103090 -0.000024780 -0.000089796 9 1 0.000008494 0.000003144 -0.000029302 10 1 0.000007938 -0.000001511 -0.000005556 11 6 -0.000316377 -0.000295373 0.000029702 12 1 0.000264113 0.000202639 -0.000337376 13 1 -0.000316376 0.000194728 0.000335114 14 6 -0.000316798 0.000294403 0.000030165 15 1 -0.000315922 -0.000196363 0.000335273 16 1 0.000264603 -0.000201190 -0.000337297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337376 RMS 0.000175897 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579972474 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 0.824415 -1.504065 0.638609 2 1 0 0.207856 -1.116975 1.438224 3 1 0 0.853841 -2.583334 0.608516 4 6 0 1.483089 -0.731999 -0.229401 5 1 0 2.089711 -1.181867 -1.021510 6 6 0 1.480466 0.736274 -0.229846 7 1 0 2.084391 1.187825 -1.023057 8 6 0 0.820285 1.506509 0.638645 9 1 0 0.206269 1.117709 1.439382 10 1 0 0.845846 2.585858 0.607887 11 6 0 -2.198224 -0.666916 -0.424193 12 1 0 -2.901539 -1.266599 0.136447 13 1 0 -1.486241 -1.259255 -0.984762 14 6 0 -2.200388 0.660500 -0.423623 15 1 0 -1.490336 1.255636 -0.983678 16 1 0 -2.905653 1.257405 0.137531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.080089 1.804417 0.000000 4 C 1.335432 2.134338 2.127322 0.000000 5 H 2.112056 3.097722 2.479611 1.094444 0.000000 6 C 2.490730 2.799379 3.480705 1.468276 2.162678 7 H 3.405136 3.858937 4.289281 2.162679 2.369699 8 C 3.010577 2.810172 4.090092 2.490730 3.405132 9 H 2.810168 2.234685 3.848040 2.799380 3.858937 10 H 4.090095 3.848047 5.169199 3.480705 4.289276 11 C 3.311603 3.075771 3.748899 3.687037 4.359856 12 H 3.767133 3.374218 4.007433 4.432223 5.124511 13 H 2.834501 2.959910 3.125332 3.108936 3.576977 14 C 3.868218 3.524986 4.573410 3.942686 4.707093 15 H 3.950423 3.791932 4.771576 3.655254 4.331234 16 H 4.667998 4.125944 5.395080 4.832538 5.678651 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097720 1.081370 0.000000 10 H 2.127322 2.479611 1.080090 1.804413 0.000000 11 C 3.942014 4.705263 3.868437 3.526951 4.572974 12 H 4.831939 5.676984 4.668438 4.128079 5.395052 13 H 3.654228 4.328866 3.950312 3.793550 4.770750 14 C 3.686729 4.358523 3.311889 3.077633 3.748408 15 H 3.108643 3.575587 2.834403 2.961201 3.124150 16 H 4.432220 5.123704 3.767729 3.376150 4.007464 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805611 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123755 3.099652 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773809 2.0954846 1.5625979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572012531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.716330362146E-01 A.U. after 9 cycles NFock= 8 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 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 0.000091762 0.000000057 -0.000067956 2 1 -0.000003953 -0.000000183 -0.000014744 3 1 0.000008463 -0.000000028 -0.000005096 4 6 0.000246009 0.000000115 0.000050432 5 1 0.000032634 0.000000080 0.000013534 6 6 0.000243597 0.000000603 0.000048388 7 1 0.000031845 0.000000014 0.000012866 8 6 0.000093193 0.000000277 -0.000066901 9 1 -0.000003235 0.000000179 -0.000014150 10 1 0.000008282 0.000000058 -0.000005264 11 6 -0.000320273 -0.000001678 0.000021209 12 1 -0.000074677 0.000000898 -0.000062823 13 1 0.000020436 0.000001247 0.000065743 14 6 -0.000319958 0.000000676 0.000021684 15 1 0.000020497 -0.000001229 0.000065826 16 1 -0.000074622 -0.000001087 -0.000062748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320273 RMS 0.000089955 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 = 0.0006264935 Magnitude of analytic gradient = 0.0006232238 Magnitude of difference = 0.0000093220 Angle between gradients (degrees)= 0.8005 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872897523 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18813 # OF POINTS ALONG THE PATH = 61 # 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 0.829113 -1.504066 0.635472 2 1 0 0.205687 -1.117056 1.429866 3 1 0 0.859002 -2.583350 0.605743 4 6 0 1.495304 -0.731987 -0.226800 5 1 0 2.108932 -1.181838 -1.013569 6 6 0 1.492541 0.736297 -0.227363 7 1 0 2.103065 1.187849 -1.015566 8 6 0 0.825066 1.506527 0.635567 9 1 0 0.204598 1.117791 1.431423 10 1 0 0.850882 2.585893 0.604998 11 6 0 -2.214264 -0.666935 -0.423471 12 1 0 -2.942508 -1.266683 0.105980 13 1 0 -1.477573 -1.259132 -0.953116 14 6 0 -2.216407 0.660467 -0.422870 15 1 0 -1.481625 1.255520 -0.951970 16 1 0 -2.946581 1.257380 0.107123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081434 0.000000 3 H 1.080107 1.804444 0.000000 4 C 1.335451 2.134463 2.127335 0.000000 5 H 2.112133 3.097889 2.479663 1.094491 0.000000 6 C 2.490752 2.799521 3.480732 1.468287 2.162707 7 H 3.405185 3.859115 4.289321 2.162705 2.369695 8 C 3.010596 2.810290 4.090127 2.490751 3.405183 9 H 2.810283 2.234848 3.848173 2.799519 3.859115 10 H 4.090130 3.848183 5.169249 3.480732 4.289318 11 C 3.329308 3.081174 3.765222 3.715348 4.393560 12 H 3.815997 3.418507 4.053992 4.482278 5.174711 13 H 2.811477 2.920985 3.105346 3.105385 3.587847 14 C 3.883359 3.529697 4.586778 3.969152 4.738309 15 H 3.933801 3.761553 4.758353 3.652145 4.340116 16 H 4.707505 4.162258 5.429760 4.878466 5.723981 6 7 8 9 10 6 C 0.000000 7 H 1.094487 0.000000 8 C 1.335450 2.112126 0.000000 9 H 2.134457 3.097876 1.081426 0.000000 10 H 2.127335 2.479660 1.080107 1.804435 0.000000 11 C 3.968365 4.736045 3.883687 3.532248 4.586258 12 H 4.877776 5.721922 4.708053 4.164948 5.429656 13 H 3.651032 4.337347 3.933819 3.763707 4.757483 14 C 3.714871 4.391726 3.329664 3.083637 3.764577 15 H 3.104885 3.585892 2.811423 2.922820 3.103970 16 H 4.482099 5.173412 3.816628 3.420993 4.053833 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083483 1.807699 0.000000 14 C 1.327404 2.126220 2.124123 0.000000 15 H 2.124124 3.100797 2.514656 1.083484 0.000000 16 H 2.126218 2.524066 3.100794 1.081828 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889113 2.0697570 1.5465835 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063591782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000407 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715726428472E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=9.15D-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=1.52D-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 0.000106091 0.000022892 -0.000076054 2 1 0.000009441 -0.000002995 -0.000026412 3 1 0.000008389 0.000001447 -0.000004333 4 6 0.000213963 -0.000019706 0.000064037 5 1 0.000018245 0.000003922 0.000026894 6 6 0.000211622 0.000018561 0.000060448 7 1 0.000018525 -0.000003183 0.000024450 8 6 0.000107339 -0.000021014 -0.000074014 9 1 0.000009019 0.000002511 -0.000024065 10 1 0.000008286 -0.000001279 -0.000004703 11 6 -0.000306228 -0.000273404 0.000019909 12 1 0.000260350 0.000187876 -0.000297321 13 1 -0.000309869 0.000179572 0.000293665 14 6 -0.000306169 0.000272448 0.000020528 15 1 -0.000309640 -0.000181411 0.000294032 16 1 0.000260635 -0.000186237 -0.000297061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309869 RMS 0.000163753 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587852445 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 0.829055 -1.504067 0.635568 2 1 0 0.206109 -1.117059 1.430300 3 1 0 0.858904 -2.583352 0.605805 4 6 0 1.494786 -0.731988 -0.227017 5 1 0 2.107971 -1.181841 -1.014088 6 6 0 1.492029 0.736297 -0.227576 7 1 0 2.102130 1.187849 -1.016069 8 6 0 0.825003 1.506528 0.635660 9 1 0 0.204996 1.117796 1.431842 10 1 0 0.850790 2.585895 0.605064 11 6 0 -2.213724 -0.666934 -0.423362 12 1 0 -2.942805 -1.266668 0.103290 13 1 0 -1.476222 -1.259122 -0.950268 14 6 0 -2.215867 0.660468 -0.422762 15 1 0 -1.480274 1.255509 -0.949120 16 1 0 -2.946880 1.257368 0.104433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.080108 1.804424 0.000000 4 C 1.335424 2.134401 2.127319 0.000000 5 H 2.112065 3.097791 2.479608 1.094461 0.000000 6 C 2.490739 2.799477 3.480724 1.468288 2.162692 7 H 3.405148 3.859044 4.289294 2.162694 2.369698 8 C 3.010598 2.810284 4.090130 2.490738 3.405144 9 H 2.810279 2.234856 3.848172 2.799477 3.859044 10 H 4.090134 3.848182 5.169254 3.480724 4.289288 11 C 3.328757 3.081277 3.764689 3.714273 4.392167 12 H 3.816622 3.420380 4.054525 4.481875 5.173594 13 H 2.808767 2.918479 3.102863 3.102877 3.585594 14 C 3.882888 3.529789 4.586342 3.968147 4.737019 15 H 3.931856 3.759603 4.756722 3.650008 4.338248 16 H 4.708004 4.163793 5.430147 4.878093 5.722966 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097789 1.081401 0.000000 10 H 2.127320 2.479608 1.080108 1.804419 0.000000 11 C 3.967366 4.734777 3.883211 3.532315 4.585826 12 H 4.877407 5.720926 4.708547 4.166458 5.430045 13 H 3.648903 4.335504 3.931873 3.761739 4.755859 14 C 3.713804 4.390358 3.329109 3.083712 3.764051 15 H 3.102385 3.583668 2.808709 2.920288 3.101496 16 H 4.481702 5.172316 3.817248 3.422837 4.054369 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123713 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890341 2.0707208 1.5471037 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196410794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715710923459E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 0.000097831 0.000000090 -0.000054796 2 1 -0.000001548 -0.000000172 -0.000012296 3 1 0.000008858 -0.000000022 -0.000004097 4 6 0.000228150 0.000000105 0.000046898 5 1 0.000029267 0.000000065 0.000011925 6 6 0.000225132 0.000000550 0.000044300 7 1 0.000028283 0.000000017 0.000011084 8 6 0.000099582 0.000000302 -0.000053543 9 1 -0.000000657 0.000000182 -0.000011558 10 1 0.000008628 0.000000057 -0.000004317 11 6 -0.000309677 -0.000001765 0.000011423 12 1 -0.000064966 0.000000965 -0.000057826 13 1 0.000012525 0.000001194 0.000059069 14 6 -0.000309149 0.000000762 0.000012226 15 1 0.000012621 -0.000001204 0.000059207 16 1 -0.000064878 -0.000001124 -0.000057699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309677 RMS 0.000085248 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 = 0.0005934041 Magnitude of analytic gradient = 0.0005906169 Magnitude of difference = 0.0000087755 Angle between gradients (degrees)= 0.8053 Pt 62 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 = 0.868943606 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44913 # OF POINTS ALONG THE PATH = 62 # 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 0.834489 -1.504061 0.632892 2 1 0 0.205360 -1.117136 1.422845 3 1 0 0.864775 -2.583361 0.603470 4 6 0 1.507026 -0.731976 -0.224415 5 1 0 2.126562 -1.181819 -1.006560 6 6 0 1.504076 0.736320 -0.225137 7 1 0 2.119970 1.187874 -1.009164 8 6 0 0.830550 1.506545 0.633061 9 1 0 0.204927 1.117884 1.424932 10 1 0 0.856487 2.585929 0.602562 11 6 0 -2.230519 -0.666956 -0.423099 12 1 0 -2.981731 -1.266739 0.073025 13 1 0 -1.471116 -1.259030 -0.919777 14 6 0 -2.232626 0.660434 -0.422444 15 1 0 -1.475094 1.255407 -0.918519 16 1 0 -2.985735 1.257336 0.074271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081453 0.000000 3 H 1.080126 1.804445 0.000000 4 C 1.335438 2.134513 2.127324 0.000000 5 H 2.112129 3.097936 2.479641 1.094502 0.000000 6 C 2.490756 2.799608 3.480744 1.468299 2.162722 7 H 3.405191 3.859206 4.289326 2.162720 2.369704 8 C 3.010609 2.810395 4.090157 2.490755 3.405188 9 H 2.810386 2.235020 3.848300 2.799605 3.859205 10 H 4.090162 3.848314 5.169297 3.480745 4.289323 11 C 3.348155 3.089285 3.782499 3.743387 4.426022 12 H 3.864364 3.464382 4.100058 4.530274 5.221816 13 H 2.790454 2.884195 3.087154 3.103327 3.599552 14 C 3.899483 3.536752 4.600934 3.995374 4.768396 15 H 3.918637 3.732944 4.746323 3.650275 4.349683 16 H 4.746735 4.199983 5.464196 4.922548 5.766564 6 7 8 9 10 6 C 0.000000 7 H 1.094497 0.000000 8 C 1.335436 2.112122 0.000000 9 H 2.134504 3.097920 1.081444 0.000000 10 H 2.127325 2.479638 1.080126 1.804433 0.000000 11 C 3.994443 4.765566 3.899965 3.540094 4.600309 12 H 4.921749 5.763992 4.747445 4.203435 5.464007 13 H 3.649070 4.346404 3.918849 3.735839 4.745414 14 C 3.742677 4.423519 3.348587 3.092526 3.781638 15 H 3.102529 3.596840 2.790423 2.886718 3.085489 16 H 4.529847 5.219855 3.865020 3.467572 4.099624 11 12 13 14 15 11 C 0.000000 12 H 1.081757 0.000000 13 H 1.083483 1.807670 0.000000 14 C 1.327391 2.126181 2.124048 0.000000 15 H 2.124050 3.100699 2.514441 1.083484 0.000000 16 H 2.126177 2.524079 3.100694 1.081754 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997073 2.0441197 1.5307075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4585823766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157440981E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.12D-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=1.51D-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 0.000108461 0.000018930 -0.000059519 2 1 0.000009642 -0.000002423 -0.000021407 3 1 0.000008673 0.000001220 -0.000003304 4 6 0.000196618 -0.000016221 0.000056775 5 1 0.000016590 0.000003278 0.000022601 6 6 0.000193642 0.000014612 0.000052210 7 1 0.000016901 -0.000002390 0.000019558 8 6 0.000110000 -0.000016642 -0.000057021 9 1 0.000009163 0.000001841 -0.000018513 10 1 0.000008533 -0.000001026 -0.000003778 11 6 -0.000292988 -0.000246089 0.000009710 12 1 0.000246427 0.000169280 -0.000254282 13 1 -0.000292859 0.000161027 0.000249757 14 6 -0.000292234 0.000245128 0.000010574 15 1 -0.000292966 -0.000163164 0.000250404 16 1 0.000246398 -0.000167360 -0.000253765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292988 RMS 0.000148954 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573488195 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 0.834424 -1.504063 0.632968 2 1 0 0.205724 -1.117141 1.423232 3 1 0 0.864670 -2.583365 0.603511 4 6 0 1.506556 -0.731977 -0.224619 5 1 0 2.125700 -1.181821 -1.007039 6 6 0 1.503616 0.736320 -0.225336 7 1 0 2.119141 1.187874 -1.009623 8 6 0 0.830479 1.506547 0.633135 9 1 0 0.205259 1.117891 1.425299 10 1 0 0.856390 2.585932 0.602608 11 6 0 -2.230018 -0.666955 -0.422983 12 1 0 -2.982006 -1.266724 0.070383 13 1 0 -1.469863 -1.259025 -0.916961 14 6 0 -2.232125 0.660435 -0.422328 15 1 0 -1.473841 1.255399 -0.915703 16 1 0 -2.986011 1.257327 0.071630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 H 1.080127 1.804429 0.000000 4 C 1.335415 2.134462 2.127311 0.000000 5 H 2.112073 3.097855 2.479595 1.094477 0.000000 6 C 2.490747 2.799575 3.480739 1.468300 2.162709 7 H 3.405162 3.859151 4.289305 2.162711 2.369706 8 C 3.010613 2.810394 4.090162 2.490745 3.405156 9 H 2.810388 2.235033 3.848305 2.799574 3.859150 10 H 4.090167 3.848317 5.169304 3.480739 4.289298 11 C 3.347624 3.089339 3.781985 3.742401 4.424758 12 H 3.864967 3.466150 4.100571 4.529920 5.220796 13 H 2.787842 2.881705 3.084762 3.100998 3.597519 14 C 3.899029 3.536802 4.600513 3.994450 4.767224 15 H 3.916773 3.731019 4.744761 3.648292 4.347998 16 H 4.747221 4.201440 5.464573 4.922221 5.765636 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134461 3.097852 1.081425 0.000000 10 H 2.127313 2.479596 1.080127 1.804422 0.000000 11 C 3.993527 4.764422 3.899505 3.540112 4.599894 12 H 4.921426 5.763087 4.747923 4.204860 5.464386 13 H 3.647097 4.344750 3.916984 3.733891 4.743863 14 C 3.741700 4.422287 3.348052 3.092544 3.781132 15 H 3.100210 3.594844 2.787807 2.884195 3.083110 16 H 4.529502 5.218862 3.865618 3.469304 4.100144 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805959 0.000000 14 C 1.327392 2.125801 2.123683 0.000000 15 H 2.123681 3.099683 2.514428 1.082772 0.000000 16 H 2.125801 2.524055 3.099685 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998376 2.0449993 1.5311810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4708013147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.715144886242E-01 A.U. after 9 cycles NFock= 8 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 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 0.000102433 0.000000187 -0.000041258 2 1 0.000000688 -0.000000144 -0.000009790 3 1 0.000009165 -0.000000010 -0.000003028 4 6 0.000208460 0.000000109 0.000042642 5 1 0.000025759 0.000000046 0.000010199 6 6 0.000204624 0.000000481 0.000039295 7 1 0.000024509 0.000000020 0.000009125 8 6 0.000104636 0.000000283 -0.000039742 9 1 0.000001816 0.000000170 -0.000008855 10 1 0.000008871 0.000000052 -0.000003320 11 6 -0.000295943 -0.000001747 0.000001860 12 1 -0.000055841 0.000000941 -0.000051779 13 1 0.000005748 0.000001068 0.000051440 14 6 -0.000295114 0.000000726 0.000003130 15 1 0.000005894 -0.000001111 0.000051657 16 1 -0.000055705 -0.000001071 -0.000051576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295943 RMS 0.000079956 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 = 0.0005560488 Magnitude of analytic gradient = 0.0005539540 Magnitude of difference = 0.0000076817 Angle between gradients (degrees)= 0.7630 Pt 63 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 = 0.854577978 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71012 # OF POINTS ALONG THE PATH = 63 # 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 0.840603 -1.504048 0.630810 2 1 0 0.206436 -1.117204 1.416783 3 1 0 0.871281 -2.583363 0.601693 4 6 0 1.518748 -0.731965 -0.222049 5 1 0 2.143540 -1.181807 -1.000016 6 6 0 1.515534 0.736343 -0.223001 7 1 0 2.135921 1.187900 -1.003489 8 6 0 0.836816 1.506563 0.631081 9 1 0 0.206932 1.117981 1.419620 10 1 0 0.862754 2.585963 0.600546 11 6 0 -2.247509 -0.666981 -0.423206 12 1 0 -3.019022 -1.266783 0.040531 13 1 0 -1.468061 -1.258966 -0.887880 14 6 0 -2.249554 0.660398 -0.422457 15 1 0 -1.471916 1.255308 -0.886435 16 1 0 -3.022910 1.257291 0.041956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080144 1.804442 0.000000 4 C 1.335425 2.134559 2.127308 0.000000 5 H 2.112126 3.097977 2.479612 1.094512 0.000000 6 C 2.490758 2.799690 3.480752 1.468311 2.162740 7 H 3.405196 3.859291 4.289330 2.162737 2.369722 8 C 3.010613 2.810491 4.090177 2.490756 3.405193 9 H 2.810480 2.235187 3.848417 2.799685 3.859290 10 H 4.090183 3.848434 5.169334 3.480752 4.289325 11 C 3.368690 3.100018 3.801289 3.772185 4.458595 12 H 3.911704 3.509989 4.145207 4.576716 5.267068 13 H 2.774241 2.852281 3.073334 3.105171 3.614165 14 C 3.917049 3.546063 4.616328 4.022305 4.798601 15 H 3.906894 3.708165 4.737140 3.651675 4.361646 16 H 4.785235 4.237576 5.498059 4.965228 5.807505 6 7 8 9 10 6 C 0.000000 7 H 1.094506 0.000000 8 C 1.335423 2.112117 0.000000 9 H 2.134547 3.097958 1.081454 0.000000 10 H 2.127310 2.479609 1.080144 1.804428 0.000000 11 C 4.021181 4.794974 3.917764 3.550547 4.615567 12 H 4.964289 5.804212 4.786197 4.242142 5.497769 13 H 3.650364 4.357660 3.907409 3.712147 4.736200 14 C 3.771133 4.455137 3.369216 3.104345 3.800105 15 H 3.103921 3.610364 2.774207 2.855745 3.071227 16 H 4.575922 5.264152 3.912376 3.514149 4.144367 11 12 13 14 15 11 C 0.000000 12 H 1.081687 0.000000 13 H 1.083470 1.807620 0.000000 14 C 1.327381 2.126139 2.123984 0.000000 15 H 2.123987 3.100605 2.514277 1.083474 0.000000 16 H 2.126133 2.524077 3.100596 1.081683 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094893 2.0176840 1.5144990 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999493391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000001 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642833829E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-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 0.000107752 0.000015021 -0.000044029 2 1 0.000009455 -0.000001917 -0.000016829 3 1 0.000008734 0.000001004 -0.000002301 4 6 0.000178106 -0.000012767 0.000049059 5 1 0.000014974 0.000002683 0.000018480 6 6 0.000174204 0.000010589 0.000043138 7 1 0.000015279 -0.000001608 0.000014644 8 6 0.000109764 -0.000012201 -0.000040893 9 1 0.000008949 0.000001211 -0.000013210 10 1 0.000008542 -0.000000775 -0.000002918 11 6 -0.000275390 -0.000219435 0.000000878 12 1 0.000229310 0.000151077 -0.000214939 13 1 -0.000272129 0.000143041 0.000209930 14 6 -0.000273657 0.000218440 0.000002113 15 1 -0.000272716 -0.000145655 0.000210949 16 1 0.000228824 -0.000148706 -0.000214074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275390 RMS 0.000134106 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543013027 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 0.840536 -1.504051 0.630869 2 1 0 0.206743 -1.117212 1.417121 3 1 0 0.871176 -2.583368 0.601716 4 6 0 1.518332 -0.731966 -0.222236 5 1 0 2.142784 -1.181809 -1.000449 6 6 0 1.515130 0.736342 -0.223181 7 1 0 2.135207 1.187899 -1.003895 8 6 0 0.836741 1.506566 0.631136 9 1 0 0.207200 1.117989 1.419933 10 1 0 0.862659 2.585967 0.600575 11 6 0 -2.247056 -0.666981 -0.423089 12 1 0 -3.019264 -1.266769 0.037985 13 1 0 -1.466935 -1.258965 -0.885154 14 6 0 -2.249101 0.660399 -0.422340 15 1 0 -1.470791 1.255302 -0.883707 16 1 0 -3.023152 1.257284 0.039409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081448 0.000000 3 H 1.080145 1.804430 0.000000 4 C 1.335407 2.134519 2.127298 0.000000 5 H 2.112081 3.097913 2.479574 1.094492 0.000000 6 C 2.490751 2.799666 3.480748 1.468312 2.162729 7 H 3.405176 3.859252 4.289314 2.162731 2.369723 8 C 3.010619 2.810494 4.090184 2.490750 3.405169 9 H 2.810487 2.235203 3.848427 2.799665 3.859250 10 H 4.090191 3.848442 5.169342 3.480748 4.289305 11 C 3.368195 3.100034 3.800807 3.771302 4.457475 12 H 3.912271 3.511624 4.145690 4.576408 5.266146 13 H 2.771789 2.849870 3.071089 3.103065 3.612384 14 C 3.916625 3.546081 4.615934 4.021477 4.797561 15 H 3.905150 3.706312 4.735681 3.649881 4.360167 16 H 4.785695 4.238932 5.498417 4.964943 5.806666 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112081 0.000000 9 H 2.134517 3.097909 1.081441 0.000000 10 H 2.127300 2.479576 1.080145 1.804421 0.000000 11 C 4.020363 4.793969 3.917333 3.550524 4.615180 12 H 4.964009 5.803402 4.786647 4.243456 5.498127 13 H 3.648584 4.356222 3.905665 3.710265 4.734754 14 C 3.770261 4.454057 3.368714 3.104316 3.799634 15 H 3.101828 3.608629 2.771748 2.853290 3.068998 16 H 4.575625 5.263266 3.912935 3.515739 4.144856 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806092 0.000000 14 C 1.327381 2.125800 2.123661 0.000000 15 H 2.123659 3.099698 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096231 2.0184654 1.5149187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109607694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714632780482E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-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 0.000103852 0.000000314 -0.000029002 2 1 0.000002447 -0.000000105 -0.000007512 3 1 0.000009250 0.000000004 -0.000002021 4 6 0.000187497 0.000000114 0.000037937 5 1 0.000022331 0.000000028 0.000008538 6 6 0.000182493 0.000000413 0.000033528 7 1 0.000020703 0.000000020 0.000007131 8 6 0.000106734 0.000000264 -0.000027096 9 1 0.000003921 0.000000156 -0.000006300 10 1 0.000008869 0.000000045 -0.000002413 11 6 -0.000277869 -0.000001678 -0.000006052 12 1 -0.000047746 0.000000866 -0.000045777 13 1 0.000000730 0.000000912 0.000044153 14 6 -0.000276615 0.000000608 -0.000004126 15 1 0.000000945 -0.000000995 0.000044480 16 1 -0.000047542 -0.000000967 -0.000045467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277869 RMS 0.000073956 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 = 0.0005138480 Magnitude of analytic gradient = 0.0005123835 Magnitude of difference = 0.0000064999 Angle between gradients (degrees)= 0.7071 Pt 64 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 = 0.847827066 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97116 # OF POINTS ALONG THE PATH = 64 # 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 0.847379 -1.504023 0.629225 2 1 0 0.208777 -1.117255 1.411648 3 1 0 0.878488 -2.583353 0.600451 4 6 0 1.530404 -0.731954 -0.219722 5 1 0 2.159853 -1.181804 -0.993936 6 6 0 1.526801 0.736365 -0.221017 7 1 0 2.150714 1.187923 -0.998699 8 6 0 0.843818 1.506581 0.629643 9 1 0 0.210651 1.118084 1.415596 10 1 0 0.869611 2.585998 0.598939 11 6 0 -2.265099 -0.667014 -0.423776 12 1 0 -3.054631 -1.266817 0.008436 13 1 0 -1.467893 -1.258941 -0.857334 14 6 0 -2.267040 0.660357 -0.422870 15 1 0 -1.471544 1.255210 -0.855577 16 1 0 -3.058323 1.257247 0.010158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081474 0.000000 3 H 1.080161 1.804438 0.000000 4 C 1.335412 2.134601 2.127289 0.000000 5 H 2.112124 3.098015 2.479578 1.094523 0.000000 6 C 2.490756 2.799766 3.480754 1.468324 2.162760 7 H 3.405202 3.859371 4.289332 2.162757 2.369750 8 C 3.010606 2.810574 4.090185 2.490754 3.405197 9 H 2.810561 2.235344 3.848520 2.799759 3.859368 10 H 4.090194 3.848543 5.169359 3.480755 4.289325 11 C 3.390710 3.113127 3.821457 3.801538 4.491134 12 H 3.958197 3.555447 4.189650 4.621761 5.310633 13 H 2.762319 2.824815 3.063447 3.110313 3.631136 14 C 3.935868 3.557392 4.632838 4.049738 4.828774 15 H 3.898129 3.686785 4.730458 3.655793 4.375526 16 H 4.823108 4.275089 5.531468 5.006613 5.846926 6 7 8 9 10 6 C 0.000000 7 H 1.094515 0.000000 8 C 1.335410 2.112112 0.000000 9 H 2.134587 3.097990 1.081458 0.000000 10 H 2.127292 2.479574 1.080162 1.804418 0.000000 11 C 4.048343 4.823975 3.936949 3.563593 4.631893 12 H 5.005487 5.842575 4.824472 4.281345 5.531053 13 H 3.654358 4.370520 3.899130 3.692420 4.729504 14 C 3.799967 4.486252 3.391360 3.119042 3.819787 15 H 3.108366 3.625709 2.762239 2.829630 3.060657 16 H 4.620403 5.306286 3.958868 3.561013 4.188187 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.083461 1.807583 0.000000 14 C 1.327372 2.126105 2.123935 0.000000 15 H 2.123941 3.100532 2.514154 1.083467 0.000000 16 H 2.126096 2.524067 3.100518 1.081628 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182167 1.9907366 1.4981072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1322481870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000001 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181562344E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.87D-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 0.000103688 0.000011606 -0.000030875 2 1 0.000008977 -0.000001530 -0.000013070 3 1 0.000008542 0.000000821 -0.000001389 4 6 0.000158958 -0.000009753 0.000041628 5 1 0.000013339 0.000002222 0.000014968 6 6 0.000153624 0.000006844 0.000033726 7 1 0.000013567 -0.000000904 0.000010030 8 6 0.000106483 -0.000008058 -0.000026786 9 1 0.000008511 0.000000669 -0.000008450 10 1 0.000008268 -0.000000549 -0.000002206 11 6 -0.000253798 -0.000198031 -0.000005741 12 1 0.000215495 0.000136581 -0.000183103 13 1 -0.000254021 0.000128507 0.000177719 14 6 -0.000250640 0.000196949 -0.000003953 15 1 -0.000255321 -0.000131928 0.000179256 16 1 0.000214328 -0.000133445 -0.000181751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255321 RMS 0.000121202 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579831678 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 0.847311 -1.504028 0.629273 2 1 0 0.209045 -1.117265 1.411951 3 1 0 0.878382 -2.583358 0.600461 4 6 0 1.530032 -0.731954 -0.219895 5 1 0 2.159177 -1.181805 -0.994333 6 6 0 1.526443 0.736364 -0.221180 7 1 0 2.150096 1.187922 -0.999060 8 6 0 0.843741 1.506585 0.629685 9 1 0 0.210864 1.118094 1.415864 10 1 0 0.869518 2.586003 0.598958 11 6 0 -2.264686 -0.667013 -0.423661 12 1 0 -3.054826 -1.266802 0.005982 13 1 0 -1.466892 -1.258944 -0.854700 14 6 0 -2.266629 0.660357 -0.422756 15 1 0 -1.470544 1.255204 -0.852941 16 1 0 -3.058520 1.257244 0.007704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080162 1.804428 0.000000 4 C 1.335399 2.134570 2.127281 0.000000 5 H 2.112089 3.097965 2.479548 1.094507 0.000000 6 C 2.490752 2.799749 3.480752 1.468324 2.162751 7 H 3.405189 3.859345 4.289321 2.162754 2.369749 8 C 3.010615 2.810581 4.090194 2.490750 3.405179 9 H 2.810572 2.235363 3.848534 2.799748 3.859341 10 H 4.090203 3.848554 5.169369 3.480752 4.289309 11 C 3.390249 3.113124 3.821005 3.800739 4.490127 12 H 3.958718 3.556960 4.190090 4.621472 5.309773 13 H 2.760032 2.822506 3.061352 3.108415 3.629576 14 C 3.935473 3.557393 4.632468 4.048989 4.827838 15 H 3.896507 3.685018 4.729100 3.654175 4.374229 16 H 4.823535 4.276351 5.531798 5.006348 5.846145 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335400 2.112089 0.000000 9 H 2.134568 3.097960 1.081451 0.000000 10 H 2.127284 2.479551 1.080163 1.804415 0.000000 11 C 4.047608 4.823087 3.936545 3.563538 4.631533 12 H 5.005228 5.841832 4.824884 4.282549 5.531383 13 H 3.652760 4.369278 3.897508 3.690614 4.728165 14 C 3.799185 4.485299 3.390890 3.118976 3.819349 15 H 3.106485 3.624212 2.759943 2.827261 3.058583 16 H 4.620129 5.305475 3.959378 3.562464 4.188636 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806204 0.000000 14 C 1.327373 2.125797 2.123646 0.000000 15 H 2.123643 3.099711 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183465 1.9914345 1.4984821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1422180656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.714173269324E-01 A.U. after 9 cycles NFock= 8 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 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 0.000101641 0.000000447 -0.000018849 2 1 0.000003600 -0.000000068 -0.000005626 3 1 0.000009090 0.000000019 -0.000001137 4 6 0.000166103 0.000000120 0.000033187 5 1 0.000019161 0.000000013 0.000007077 6 6 0.000159364 0.000000349 0.000027201 7 1 0.000016961 0.000000015 0.000005175 8 6 0.000105587 0.000000292 -0.000016330 9 1 0.000005596 0.000000148 -0.000003993 10 1 0.000008582 0.000000044 -0.000001676 11 6 -0.000255799 -0.000001643 -0.000011843 12 1 -0.000040702 0.000000800 -0.000040467 13 1 -0.000002589 0.000000772 0.000037892 14 6 -0.000253926 0.000000465 -0.000008979 15 1 -0.000002272 -0.000000909 0.000038376 16 1 -0.000040398 -0.000000864 -0.000040006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255799 RMS 0.000067315 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 = 0.0004674005 Magnitude of analytic gradient = 0.0004663686 Magnitude of difference = 0.0000055934 Angle between gradients (degrees)= 0.6746 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860075024 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23225 # OF POINTS ALONG THE PATH = 65 # 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 0.854700 -1.503985 0.628107 2 1 0 0.212131 -1.117284 1.407313 3 1 0 0.886350 -2.583328 0.599775 4 6 0 1.541943 -0.731941 -0.217434 5 1 0 2.175580 -1.181810 -0.988230 6 6 0 1.537736 0.736387 -0.219265 7 1 0 2.164080 1.187939 -0.995008 8 6 0 0.851498 1.506606 0.628749 9 1 0 0.216152 1.118204 1.412987 10 1 0 0.876937 2.586038 0.597691 11 6 0 -2.283126 -0.667058 -0.424777 12 1 0 -3.088838 -1.266836 -0.023581 13 1 0 -1.470037 -1.258964 -0.827791 14 6 0 -2.284895 0.660306 -0.423610 15 1 0 -1.473346 1.255093 -0.825513 16 1 0 -3.092201 1.257213 -0.021362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081478 0.000000 3 H 1.080178 1.804431 0.000000 4 C 1.335401 2.134641 2.127267 0.000000 5 H 2.112124 3.098051 2.479541 1.094533 0.000000 6 C 2.490752 2.799836 3.480752 1.468335 2.162783 7 H 3.405207 3.859443 4.289333 2.162779 2.369786 8 C 3.010593 2.810649 4.090184 2.490750 3.405201 9 H 2.810633 2.235500 3.848613 2.799828 3.859439 10 H 4.090197 3.848643 5.169374 3.480754 4.289323 11 C 3.413937 3.128189 3.842834 3.831234 4.523550 12 H 4.004052 3.600864 4.233656 4.665601 5.352745 13 H 2.753920 2.800972 3.056868 3.118062 3.649961 14 C 3.955669 3.570328 4.650297 4.077444 4.858808 15 H 3.891699 3.668040 4.725789 3.661971 4.390857 16 H 4.860458 4.312535 5.564569 5.046828 5.884996 6 7 8 9 10 6 C 0.000000 7 H 1.094524 0.000000 8 C 1.335398 2.112109 0.000000 9 H 2.134623 3.098019 1.081457 0.000000 10 H 2.127271 2.479537 1.080179 1.804405 0.000000 11 C 4.075645 4.852197 3.957347 3.579236 4.649094 12 H 5.045432 5.879008 4.862485 4.321471 5.563990 13 H 3.660386 4.384301 3.893508 3.676309 4.724862 14 C 3.828845 4.516444 3.414768 3.136558 3.840401 15 H 3.114997 3.641991 2.753731 2.807851 3.052991 16 H 4.663341 5.346146 4.004698 3.608585 4.231201 11 12 13 14 15 11 C 0.000000 12 H 1.081602 0.000000 13 H 1.083461 1.807577 0.000000 14 C 1.327365 2.126082 2.123900 0.000000 15 H 2.123911 3.100490 2.514060 1.083471 0.000000 16 H 2.126067 2.524052 3.100466 1.081594 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259096 1.9635991 1.4816943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9579390476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000002 0.000199 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771679620E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=8.40D-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= 11 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 0.000096686 0.000008920 -0.000020455 2 1 0.000008315 -0.000001297 -0.000010339 3 1 0.000008140 0.000000704 -0.000000558 4 6 0.000139917 -0.000007362 0.000035090 5 1 0.000011682 0.000001961 0.000012343 6 6 0.000132254 0.000003499 0.000024153 7 1 0.000011663 -0.000000323 0.000005809 8 6 0.000100805 -0.000004346 -0.000014875 9 1 0.000008048 0.000000248 -0.000004292 10 1 0.000007726 -0.000000381 -0.000001673 11 6 -0.000229569 -0.000183571 -0.000010209 12 1 0.000208349 0.000127141 -0.000159176 13 1 -0.000241730 0.000118322 0.000153265 14 6 -0.000224160 0.000182313 -0.000007580 15 1 -0.000244200 -0.000123167 0.000155587 16 1 0.000206075 -0.000122662 -0.000157091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244200 RMS 0.000111068 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575103345 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 0.854633 -1.503990 0.628150 2 1 0 0.212380 -1.117295 1.407603 3 1 0 0.886241 -2.583334 0.599775 4 6 0 1.541593 -0.731942 -0.217601 5 1 0 2.174942 -1.181809 -0.988616 6 6 0 1.537408 0.736386 -0.219416 7 1 0 2.163529 1.187937 -0.995335 8 6 0 0.851416 1.506610 0.628782 9 1 0 0.216320 1.118216 1.413222 10 1 0 0.876847 2.586043 0.597706 11 6 0 -2.282735 -0.667057 -0.424663 12 1 0 -3.088982 -1.266819 -0.025996 13 1 0 -1.469127 -1.258972 -0.825195 14 6 0 -2.284505 0.660307 -0.423496 15 1 0 -1.472439 1.255085 -0.822915 16 1 0 -3.092347 1.257214 -0.023777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080179 1.804423 0.000000 4 C 1.335391 2.134617 2.127262 0.000000 5 H 2.112096 3.098012 2.479518 1.094521 0.000000 6 C 2.490751 2.799826 3.480752 1.468335 2.162774 7 H 3.405200 3.859428 4.289327 2.162778 2.369783 8 C 3.010603 2.810659 4.090195 2.490748 3.405187 9 H 2.810649 2.235521 3.848631 2.799824 3.859422 10 H 4.090207 3.848657 5.169386 3.480752 4.289310 11 C 3.413495 3.128181 3.842395 3.830479 4.522598 12 H 4.004529 3.602299 4.234052 4.665301 5.351893 13 H 2.751745 2.798736 3.054870 3.116306 3.648547 14 C 3.955290 3.570326 4.649937 4.076735 4.857923 15 H 3.890160 3.666335 4.724497 3.660474 4.389680 16 H 4.860855 4.313742 5.564871 5.046555 5.884223 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.134614 3.098004 1.081454 0.000000 10 H 2.127266 2.479522 1.080179 1.804406 0.000000 11 C 4.074957 4.851385 3.956953 3.579147 4.648748 12 H 5.045169 5.878292 4.862857 4.322587 5.564292 13 H 3.658917 4.383207 3.891968 3.674542 4.723598 14 C 3.828114 4.515573 3.414311 3.136453 3.839982 15 H 3.113268 3.640673 2.751543 2.805521 3.051026 16 H 4.663065 5.345368 4.005159 3.609926 4.231611 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806297 0.000000 14 C 1.327366 2.125794 2.123636 0.000000 15 H 2.123632 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260307 1.9642470 1.4820438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9672427643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise1\New folder\ICR_try_again.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.713764448891E-01 A.U. after 9 cycles NFock= 8 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 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 0.000096215 0.000000591 -0.000010908 2 1 0.000004128 -0.000000033 -0.000004199 3 1 0.000008740 0.000000036 -0.000000368 4 6 0.000145184 0.000000129 0.000028856 5 1 0.000016382 0.000000002 0.000005920 6 6 0.000135715 0.000000299 0.000020394 7 1 0.000013282 0.000000003 0.000003236 8 6 0.000101868 0.000000403 -0.000007393 9 1 0.000006953 0.000000156 -0.000001899 10 1 0.000008036 0.000000049 -0.000001132 11 6 -0.000230993 -0.000001724 -0.000015820 12 1 -0.000034508 0.000000787 -0.000036012 13 1 -0.000004634 0.000000675 0.000032736 14 6 -0.000228156 0.000000330 -0.000011543 15 1 -0.000004161 -0.000000898 0.000033456 16 1 -0.000034050 -0.000000803 -0.000035323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230993 RMS 0.000060243 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 = 0.0004181634 Magnitude of analytic gradient = 0.0004173729 Magnitude of difference = 0.0000051400 Angle between gradients (degrees)= 0.6966 Pt 66 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 = 0.867188339 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49339 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 -0.04148 -11.49339 2 -0.04144 -11.23225 3 -0.04140 -10.97116 4 -0.04135 -10.71012 5 -0.04129 -10.44913 6 -0.04123 -10.18813 7 -0.04116 -9.92707 8 -0.04109 -9.66592 9 -0.04102 -9.40472 10 -0.04094 -9.14349 11 -0.04086 -8.88229 12 -0.04078 -8.62114 13 -0.04069 -8.36003 14 -0.04060 -8.09893 15 -0.04049 -7.83781 16 -0.04037 -7.57666 17 -0.04024 -7.31546 18 -0.04008 -7.05423 19 -0.03989 -6.79298 20 -0.03967 -6.53171 21 -0.03941 -6.27043 22 -0.03910 -6.00914 23 -0.03874 -5.74786 24 -0.03832 -5.48657 25 -0.03782 -5.22528 26 -0.03724 -4.96399 27 -0.03657 -4.70270 28 -0.03578 -4.44141 29 -0.03487 -4.18012 30 -0.03382 -3.91883 31 -0.03261 -3.65753 32 -0.03122 -3.39623 33 -0.02965 -3.13493 34 -0.02788 -2.87362 35 -0.02590 -2.61232 36 -0.02368 -2.35101 37 -0.02125 -2.08972 38 -0.01858 -1.82843 39 -0.01570 -1.56715 40 -0.01264 -1.30590 41 -0.00946 -1.04467 42 -0.00628 -0.78347 43 -0.00332 -0.52230 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00557 0.52254 48 -0.01249 0.78381 49 -0.02126 1.04507 50 -0.03114 1.30632 51 -0.04158 1.56758 52 -0.05221 1.82884 53 -0.06274 2.09012 54 -0.07289 2.35139 55 -0.08243 2.61268 56 -0.09109 2.87396 57 -0.09858 3.13523 58 -0.10460 3.39645 59 -0.10886 3.65738 60 -0.11120 3.91529 61 -0.11226 4.16564 62 -0.11300 4.42626 63 -0.11358 4.68753 64 -0.11401 4.94884 65 -0.11432 5.21015 66 -0.11452 5.47148 67 -0.11462 5.73283 -------------------------------------------------------------------------- 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 0.854633 -1.503990 0.628150 2 1 0 0.212380 -1.117295 1.407603 3 1 0 0.886241 -2.583334 0.599775 4 6 0 1.541593 -0.731942 -0.217601 5 1 0 2.174942 -1.181809 -0.988616 6 6 0 1.537408 0.736386 -0.219416 7 1 0 2.163529 1.187937 -0.995335 8 6 0 0.851416 1.506610 0.628782 9 1 0 0.216320 1.118216 1.413222 10 1 0 0.876847 2.586043 0.597706 11 6 0 -2.282735 -0.667057 -0.424663 12 1 0 -3.088982 -1.266819 -0.025996 13 1 0 -1.469127 -1.258972 -0.825195 14 6 0 -2.284505 0.660307 -0.423496 15 1 0 -1.472439 1.255085 -0.822915 16 1 0 -3.092347 1.257214 -0.023777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080179 1.804423 0.000000 4 C 1.335391 2.134617 2.127262 0.000000 5 H 2.112096 3.098012 2.479518 1.094521 0.000000 6 C 2.490751 2.799826 3.480752 1.468335 2.162774 7 H 3.405200 3.859428 4.289327 2.162778 2.369783 8 C 3.010603 2.810659 4.090195 2.490748 3.405187 9 H 2.810649 2.235521 3.848631 2.799824 3.859422 10 H 4.090207 3.848657 5.169386 3.480752 4.289310 11 C 3.413495 3.128181 3.842395 3.830479 4.522598 12 H 4.004529 3.602299 4.234052 4.665301 5.351893 13 H 2.751745 2.798736 3.054870 3.116306 3.648547 14 C 3.955290 3.570326 4.649937 4.076735 4.857923 15 H 3.890160 3.666335 4.724497 3.660474 4.389680 16 H 4.860855 4.313742 5.564871 5.046555 5.884223 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.134614 3.098004 1.081454 0.000000 10 H 2.127266 2.479522 1.080179 1.804406 0.000000 11 C 4.074957 4.851385 3.956953 3.579147 4.648748 12 H 5.045169 5.878292 4.862857 4.322587 5.564292 13 H 3.658917 4.383207 3.891968 3.674542 4.723598 14 C 3.828114 4.515573 3.414311 3.136453 3.839982 15 H 3.113268 3.640673 2.751543 2.805521 3.051026 16 H 4.663065 5.345368 4.005159 3.609926 4.231611 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806297 0.000000 14 C 1.327366 2.125794 2.123636 0.000000 15 H 2.123632 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260307 1.9642470 1.4820438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324459 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845133 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852575 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114549 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114544 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324433 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845172 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852577 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288612 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859950 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851811 0.000000 0.000000 0.000000 14 C 0.000000 4.288547 0.000000 0.000000 15 H 0.000000 0.000000 0.851817 0.000000 16 H 0.000000 0.000000 0.000000 0.859955 Mulliken charges: 1 1 C -0.324459 2 H 0.154867 3 H 0.147425 4 C -0.114549 5 H 0.137068 6 C -0.114544 7 H 0.137067 8 C -0.324433 9 H 0.154828 10 H 0.147423 11 C -0.288612 12 H 0.140050 13 H 0.148189 14 C -0.288547 15 H 0.148183 16 H 0.140045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022167 4 C 0.022519 6 C 0.022523 8 C -0.022182 11 C -0.000373 14 C -0.000319 APT charges: 1 1 C -0.324459 2 H 0.154867 3 H 0.147425 4 C -0.114549 5 H 0.137068 6 C -0.114544 7 H 0.137067 8 C -0.324433 9 H 0.154828 10 H 0.147423 11 C -0.288612 12 H 0.140050 13 H 0.148189 14 C -0.288547 15 H 0.148183 16 H 0.140045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022167 4 C 0.022519 6 C 0.022523 8 C -0.022182 11 C -0.000373 14 C -0.000319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329672427643D+02 E-N=-2.239825776169D+02 KE=-2.079569629811D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.035 52.733 -15.583 -0.002 24.007 This type of calculation cannot be archived. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 13:58:25 2016.