Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3560. 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 15-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=40,calcall) ram1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=40,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=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=40,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=40,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45789 0.68817 -0.25177 C -1.45417 -0.69474 -0.25243 H -2.00389 1.23636 0.53044 H -1.30408 1.23899 -1.191 H -1.29709 -1.24375 -1.19217 H -1.99779 -1.24654 0.5289 C 0.38029 1.41503 0.51219 C 1.25343 0.7016 -0.28669 H 0.26597 2.49865 0.36995 H 0.08697 1.04744 1.50744 H 1.84008 1.22691 -1.05737 C 1.25691 -0.69588 -0.28649 C 0.38702 -1.41334 0.5123 H 1.84644 -1.21851 -1.05679 H 0.27833 -2.49762 0.37058 H 0.09152 -1.04691 1.50733 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 = 40 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457886 0.688166 -0.251767 2 6 0 -1.454166 -0.694744 -0.252428 3 1 0 -2.003892 1.236356 0.530437 4 1 0 -1.304078 1.238994 -1.190995 5 1 0 -1.297089 -1.243746 -1.192173 6 1 0 -1.997791 -1.246543 0.528900 7 6 0 0.380287 1.415027 0.512187 8 6 0 1.253427 0.701599 -0.286688 9 1 0 0.265973 2.498653 0.369945 10 1 0 0.086973 1.047444 1.507439 11 1 0 1.840075 1.226911 -1.057366 12 6 0 1.256911 -0.695880 -0.286489 13 6 0 0.387018 -1.413339 0.512300 14 1 0 1.846436 -1.218509 -1.056791 15 1 0 0.278327 -2.497618 0.370584 16 1 0 0.091520 -1.046914 1.507334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382915 0.000000 3 H 1.100217 2.155046 0.000000 4 H 1.099644 2.154711 1.858245 0.000000 5 H 2.154647 1.099635 3.101268 2.482750 0.000000 6 H 2.155003 1.100220 2.482907 3.101157 1.858248 7 C 2.119159 2.898446 2.390934 2.401854 3.575963 8 C 2.711571 3.046639 3.400557 2.765393 3.333077 9 H 2.576059 3.680219 2.602199 2.547221 4.346140 10 H 2.368644 2.916755 2.315586 3.041917 3.801722 11 H 3.437410 3.897783 4.159001 3.147015 3.995512 12 C 3.047444 2.711291 3.877337 3.334747 2.764659 13 C 2.898930 2.119233 3.568987 3.577135 2.402126 14 H 3.898977 3.437340 4.834324 3.997884 3.146540 15 H 3.681165 2.576826 4.379114 4.347966 2.548792 16 H 2.916436 2.368530 3.249370 3.801848 3.042091 6 7 8 9 10 6 H 0.000000 7 C 3.569242 0.000000 8 C 3.876966 1.381866 0.000000 9 H 4.379086 1.098884 2.153053 0.000000 10 H 3.250563 1.100762 2.167744 1.852550 0.000000 11 H 4.833574 2.151712 1.101841 2.476357 3.111881 12 C 3.400173 2.421215 1.397483 3.408505 2.761542 13 C 2.390693 2.828374 2.421159 3.916453 2.671289 14 H 4.158520 3.398058 2.152100 4.283776 3.847796 15 H 2.602108 3.916534 3.408492 4.996287 3.727804 16 H 2.315687 2.671116 2.761493 3.727618 2.094363 11 12 13 14 15 11 H 0.000000 12 C 2.152082 0.000000 13 C 3.397962 1.381856 0.000000 14 H 2.445429 1.101838 2.151722 0.000000 15 H 4.283715 2.153052 1.098890 2.476386 0.000000 16 H 3.847780 2.167755 1.100763 3.111899 1.852469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3767344 3.8582111 2.4541185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2001972947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654691623 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36477 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212103 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895376 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895366 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169143 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.165159 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890070 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165086 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169170 0.000000 0.000000 0.000000 14 H 0.000000 0.878533 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890079 Mulliken charges: 1 1 C -0.212161 2 C -0.212103 3 H 0.104624 4 H 0.108013 5 H 0.108000 6 H 0.104634 7 C -0.169143 8 C -0.165159 9 H 0.102386 10 H 0.109930 11 H 0.121463 12 C -0.165086 13 C -0.169170 14 H 0.121467 15 H 0.102384 16 H 0.109921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000476 2 C 0.000531 7 C 0.043173 8 C -0.043696 12 C -0.043620 13 C 0.043135 APT charges: 1 1 C -0.212161 2 C -0.212103 3 H 0.104624 4 H 0.108013 5 H 0.108000 6 H 0.104634 7 C -0.169143 8 C -0.165159 9 H 0.102386 10 H 0.109930 11 H 0.121463 12 C -0.165086 13 C -0.169170 14 H 0.121467 15 H 0.102384 16 H 0.109921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000476 2 C 0.000531 7 C 0.043173 8 C -0.043696 12 C -0.043620 13 C 0.043135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0014 Z= 0.1265 Tot= 0.5605 N-N= 1.422001972947D+02 E-N=-2.403679788730D+02 KE=-2.140090044711D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.356 -0.028 63.267 -7.300 -0.018 28.359 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052084 0.000000712 0.000000920 2 6 -0.000019484 -0.000020006 -0.000006914 3 1 -0.000007593 -0.000005081 -0.000007414 4 1 -0.000011924 -0.000001701 0.000001015 5 1 -0.000009806 -0.000007596 -0.000001194 6 1 0.000001402 -0.000001321 -0.000001909 7 6 -0.000018279 0.000011494 -0.000004773 8 6 0.000004387 -0.000008127 -0.000009550 9 1 0.000013561 0.000005105 0.000009038 10 1 0.000002822 0.000006497 0.000007798 11 1 0.000004066 -0.000000185 0.000003856 12 6 -0.000003928 0.000026524 -0.000011986 13 6 0.000002366 -0.000011336 0.000025091 14 1 -0.000001649 0.000000505 -0.000001700 15 1 -0.000010789 0.000006129 -0.000012268 16 1 0.000002763 -0.000001612 0.000009989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052084 RMS 0.000012192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469054 0.695033 -0.241750 2 6 0 -1.465309 -0.701666 -0.242409 3 1 0 -2.041699 1.232947 0.529478 4 1 0 -1.342297 1.235696 -1.191700 5 1 0 -1.335301 -1.240639 -1.192869 6 1 0 -2.035652 -1.243303 0.527924 7 6 0 0.337310 1.410324 0.511738 8 6 0 1.228609 0.696595 -0.285009 9 1 0 0.235444 2.495859 0.371146 10 1 0 0.074502 1.051571 1.519679 11 1 0 1.819686 1.229548 -1.046840 12 6 0 1.232069 -0.690986 -0.284812 13 6 0 0.344023 -1.408830 0.511847 14 1 0 1.826043 -1.221231 -1.046275 15 1 0 0.247758 -2.494949 0.371772 16 1 0 0.079075 -1.051085 1.519587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396704 0.000000 3 H 1.100939 2.161194 0.000000 4 H 1.100359 2.160938 1.857854 0.000000 5 H 2.160867 1.100349 3.095821 2.476345 0.000000 6 H 2.161151 1.100942 2.476258 3.095687 1.857855 7 C 2.083828 2.877269 2.385679 2.398599 3.568042 8 C 2.698011 3.035481 3.412621 2.778899 3.339270 9 H 2.554198 3.673306 2.608715 2.553383 4.344514 10 H 2.369032 2.924006 2.343438 3.064767 3.820954 11 H 3.427782 3.894598 4.170741 3.165306 4.009625 12 C 3.036276 2.697733 3.883574 3.340945 2.778143 13 C 2.877741 2.083906 3.559630 3.569211 2.398848 14 H 3.895766 3.427703 4.844111 4.011984 3.164800 15 H 3.674212 2.554933 4.377635 4.346312 2.554891 16 H 2.923685 2.368934 3.270290 3.821092 3.064932 6 7 8 9 10 6 H 0.000000 7 C 3.559909 0.000000 8 C 3.883229 1.392346 0.000000 9 H 4.377646 1.099331 2.157375 0.000000 10 H 3.271510 1.101688 2.171375 1.852294 0.000000 11 H 4.843398 2.158537 1.101724 2.474682 3.108755 12 C 3.412271 2.418800 1.387586 3.402870 2.762726 13 C 2.385479 2.819163 2.418737 3.908732 2.672441 14 H 4.170285 3.401295 2.148141 4.284372 3.849369 15 H 2.608632 3.908806 3.402850 4.990823 3.731690 16 H 2.343590 2.672261 2.762677 3.731511 2.102661 11 12 13 14 15 11 H 0.000000 12 C 2.148123 0.000000 13 C 3.401195 1.392333 0.000000 14 H 2.450788 1.101721 2.158546 0.000000 15 H 4.284308 2.157372 1.099337 2.474712 0.000000 16 H 3.849359 2.171387 1.101689 3.108777 1.852209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3908293 3.8933348 2.4704926 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3003237874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.050388 -0.000114 0.007375 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110495951446 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.55D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-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 0.012887382 0.006990053 0.005231818 2 6 0.012842791 -0.006954739 0.005225294 3 1 -0.000740146 -0.000397774 -0.000534906 4 1 -0.000884533 -0.000389123 -0.000122100 5 1 -0.000882569 0.000374077 -0.000124037 6 1 -0.000735203 0.000388832 -0.000530922 7 6 -0.014335418 -0.003670298 -0.003127103 8 6 0.001727894 -0.004133256 -0.002166973 9 1 -0.000190244 -0.000189409 -0.000135398 10 1 0.001109258 0.000442446 0.000301442 11 1 0.000470930 0.000173434 0.000556660 12 6 0.001699924 0.004161150 -0.002170760 13 6 -0.014329485 0.003606380 -0.003100325 14 1 0.000465013 -0.000170438 0.000550405 15 1 -0.000217389 0.000200467 -0.000157580 16 1 0.001111795 -0.000431802 0.000304484 ------------------------------------------------------------------- Cartesian Forces: Max 0.014335418 RMS 0.004558666 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 = 0.000011082 at pt 45 Maximum DWI gradient std dev = 0.023849903 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 0.24947 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454000 0.702693 -0.235602 2 6 0 -1.450307 -0.709292 -0.236270 3 1 0 -2.053557 1.228863 0.523920 4 1 0 -1.354204 1.231738 -1.195821 5 1 0 -1.347224 -1.236841 -1.196958 6 1 0 -2.047505 -1.239325 0.522417 7 6 0 0.320787 1.406121 0.507755 8 6 0 1.230524 0.691798 -0.287441 9 1 0 0.233001 2.493691 0.369228 10 1 0 0.088998 1.056575 1.527100 11 1 0 1.826784 1.232390 -1.039414 12 6 0 1.233946 -0.686159 -0.287252 13 6 0 0.327504 -1.404690 0.507886 14 1 0 1.833044 -1.224012 -1.038930 15 1 0 0.245006 -2.492699 0.369620 16 1 0 0.093628 -1.056003 1.527047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411990 0.000000 3 H 1.101453 2.167543 0.000000 4 H 1.100849 2.167389 1.856506 0.000000 5 H 2.167348 1.100843 3.088693 2.468590 0.000000 6 H 2.167550 1.101447 2.468195 3.088553 1.856516 7 C 2.048721 2.857502 2.381007 2.395449 3.559993 8 C 2.685047 3.025315 3.425192 2.792403 3.345393 9 H 2.533666 3.668685 2.617646 2.561470 4.343606 10 H 2.369218 2.932101 2.372045 3.086716 3.839659 11 H 3.419098 3.892877 4.183428 3.184831 4.024456 12 C 3.025992 2.684837 3.890114 3.346991 2.791640 13 C 2.857900 2.048892 3.550396 3.561112 2.395700 14 H 3.893865 3.419005 4.854356 4.026646 3.184218 15 H 3.669257 2.534113 4.376897 4.345057 2.562526 16 H 2.931739 2.369225 3.292002 3.839790 3.086901 6 7 8 9 10 6 H 0.000000 7 C 3.550691 0.000000 8 C 3.889805 1.403643 0.000000 9 H 4.377166 1.099865 2.161732 0.000000 10 H 3.293203 1.102259 2.174558 1.851136 0.000000 11 H 4.853741 2.166088 1.101466 2.472913 3.104481 12 C 3.424832 2.417339 1.377961 3.397690 2.764036 13 C 2.380804 2.810819 2.417282 3.901990 2.674604 14 H 4.182906 3.405401 2.144317 4.285366 3.850621 15 H 2.617232 3.902002 3.397647 4.986405 3.736502 16 H 2.372201 2.674436 2.764002 3.736347 2.112582 11 12 13 14 15 11 H 0.000000 12 C 2.144302 0.000000 13 C 3.405314 1.403627 0.000000 14 H 2.456410 1.101465 2.166087 0.000000 15 H 4.285287 2.161729 1.099858 2.472942 0.000000 16 H 3.850622 2.174578 1.102256 3.104518 1.851121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4025476 3.9266844 2.4852816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3861427891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000195 -0.000001 0.000134 Rot= 1.000000 -0.000002 0.000054 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106935295026 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.34D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.92D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025971982 0.012882504 0.010727612 2 6 0.025981027 -0.012783299 0.010728863 3 1 -0.001506095 -0.000714531 -0.000928167 4 1 -0.001630090 -0.000695210 -0.000359456 5 1 -0.001632332 0.000680696 -0.000358361 6 1 -0.001515182 0.000706703 -0.000926580 7 6 -0.028400002 -0.007589846 -0.007052811 8 6 0.002917953 -0.007061973 -0.003968584 9 1 -0.000411260 -0.000379481 -0.000308525 10 1 0.002070612 0.000787631 0.000744574 11 1 0.001025209 0.000403959 0.001150547 12 6 0.002874808 0.007089654 -0.003975850 13 6 -0.028420877 0.007469697 -0.007049487 14 1 0.001021716 -0.000397429 0.001145861 15 1 -0.000424147 0.000379131 -0.000316550 16 1 0.002076677 -0.000778208 0.000746914 ------------------------------------------------------------------- Cartesian Forces: Max 0.028420877 RMS 0.009031634 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 = 0.000011181 at pt 13 Maximum DWI gradient std dev = 0.012709680 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.49886 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438721 0.710045 -0.229254 2 6 0 -1.435020 -0.716583 -0.229920 3 1 0 -2.064403 1.224331 0.518308 4 1 0 -1.365050 1.227302 -1.199060 5 1 0 -1.358081 -1.232493 -1.200183 6 1 0 -2.058409 -1.234842 0.516806 7 6 0 0.304180 1.401703 0.503443 8 6 0 1.232156 0.687759 -0.289735 9 1 0 0.230015 2.491229 0.366978 10 1 0 0.102780 1.061576 1.533234 11 1 0 1.834295 1.235447 -1.031351 12 6 0 1.235554 -0.682105 -0.289549 13 6 0 0.310884 -1.400344 0.503575 14 1 0 1.840538 -1.227022 -1.030891 15 1 0 0.241950 -2.490235 0.367328 16 1 0 0.107445 -1.060940 1.533197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426633 0.000000 3 H 1.102187 2.173273 0.000000 4 H 1.101592 2.173204 1.854308 0.000000 5 H 2.173168 1.101586 3.080273 2.459805 0.000000 6 H 2.173293 1.102182 2.459180 3.080113 1.854323 7 C 2.013191 2.837212 2.375261 2.390660 3.550273 8 C 2.671655 3.014894 3.436298 2.804186 3.350465 9 H 2.512526 3.663153 2.625316 2.567921 4.340985 10 H 2.367734 2.938603 2.398592 3.106029 3.855961 11 H 3.410578 3.891161 4.195404 3.203748 4.038626 12 C 3.015538 2.671462 3.895747 3.352042 2.803413 13 C 2.837587 2.013386 3.539933 3.551372 2.390901 14 H 3.892093 3.410481 4.863919 4.040765 3.203101 15 H 3.663654 2.512922 4.374935 4.342361 2.568872 16 H 2.938240 2.367776 3.312007 3.856102 3.106214 6 7 8 9 10 6 H 0.000000 7 C 3.540250 0.000000 8 C 3.895475 1.414209 0.000000 9 H 4.375264 1.100541 2.165194 0.000000 10 H 3.313216 1.103049 2.176797 1.849392 0.000000 11 H 4.863359 2.173589 1.101148 2.471038 3.099269 12 C 3.435975 2.416309 1.369868 3.392961 2.765165 13 C 2.375104 2.802055 2.416249 3.894810 2.676669 14 H 4.194904 3.409512 2.141454 4.286399 3.851262 15 H 2.624883 3.894815 3.392918 4.981479 3.740865 16 H 2.398796 2.676511 2.765142 3.740722 2.122522 11 12 13 14 15 11 H 0.000000 12 C 2.141440 0.000000 13 C 3.409424 1.414188 0.000000 14 H 2.462476 1.101148 2.173584 0.000000 15 H 4.286324 2.165196 1.100535 2.471075 0.000000 16 H 3.851274 2.176822 1.103044 3.099314 1.849386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4155366 3.9619997 2.5004458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4900846321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000139 -0.000001 0.000133 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101282094947 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.94D-05 Max=6.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036696700 0.016887229 0.015390789 2 6 0.036723994 -0.016738670 0.015397137 3 1 -0.001933257 -0.001020433 -0.001213840 4 1 -0.002027663 -0.000994887 -0.000413780 5 1 -0.002030608 0.000978360 -0.000411622 6 1 -0.001945518 0.001012895 -0.001214629 7 6 -0.039553945 -0.011011112 -0.010746778 8 6 0.003333992 -0.008211026 -0.005144965 9 1 -0.000658709 -0.000549389 -0.000482599 10 1 0.002665561 0.001043980 0.000907085 11 1 0.001515860 0.000617835 0.001709393 12 6 0.003287518 0.008240260 -0.005153220 13 6 -0.039589984 0.010836115 -0.010749373 14 1 0.001513511 -0.000608421 0.001705209 15 1 -0.000670218 0.000548895 -0.000488903 16 1 0.002672766 -0.001031631 0.000910097 ------------------------------------------------------------------- Cartesian Forces: Max 0.039589984 RMS 0.012583649 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 = 0.000013821 at pt 28 Maximum DWI gradient std dev = 0.007639455 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.74826 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423130 0.716911 -0.222674 2 6 0 -1.419417 -0.723385 -0.223337 3 1 0 -2.073886 1.219389 0.512820 4 1 0 -1.374513 1.222453 -1.201304 5 1 0 -1.367557 -1.227721 -1.202416 6 1 0 -2.067954 -1.229937 0.511312 7 6 0 0.287514 1.397002 0.498695 8 6 0 1.233419 0.684515 -0.291830 9 1 0 0.226406 2.488462 0.364382 10 1 0 0.115422 1.066456 1.537970 11 1 0 1.842146 1.238733 -1.022611 12 6 0 1.236799 -0.678850 -0.291647 13 6 0 0.294203 -1.395718 0.498825 14 1 0 1.848381 -1.230260 -1.022169 15 1 0 0.238291 -2.487473 0.364705 16 1 0 0.120120 -1.065762 1.537948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440301 0.000000 3 H 1.103141 2.178217 0.000000 4 H 1.102567 2.178239 1.851312 0.000000 5 H 2.178205 1.102560 3.070713 2.450184 0.000000 6 H 2.178245 1.103134 2.449334 3.070527 1.851331 7 C 1.977170 2.816200 2.368113 2.383862 3.538673 8 C 2.657646 3.004066 3.445550 2.813863 3.354235 9 H 2.490782 3.656516 2.631335 2.572371 4.336541 10 H 2.364147 2.943037 2.422270 3.122157 3.869392 11 H 3.402091 3.889285 4.206332 3.221659 4.051903 12 C 3.004685 2.657467 3.900143 3.355798 2.813082 13 C 2.816557 1.977382 3.528006 3.539756 2.384091 14 H 3.890174 3.401993 4.872489 4.054002 3.220986 15 H 3.656968 2.491143 4.371376 4.337865 2.573246 16 H 2.942675 2.364217 3.329635 3.869543 3.122341 6 7 8 9 10 6 H 0.000000 7 C 3.528342 0.000000 8 C 3.899901 1.423834 0.000000 9 H 4.371746 1.101390 2.167697 0.000000 10 H 3.330853 1.104069 2.178064 1.847086 0.000000 11 H 4.871974 2.180894 1.100794 2.469045 3.093190 12 C 3.445262 2.415563 1.363370 3.388677 2.766058 13 C 2.368000 2.792728 2.415498 3.887097 2.678449 14 H 4.205858 3.413479 2.139612 4.287449 3.851281 15 H 2.630904 3.887097 3.388632 4.975949 3.744604 16 H 2.422520 2.678297 2.766042 3.744471 2.132223 11 12 13 14 15 11 H 0.000000 12 C 2.139598 0.000000 13 C 3.413390 1.423810 0.000000 14 H 2.469001 1.100794 2.180887 0.000000 15 H 4.287378 2.167703 1.101382 2.469088 0.000000 16 H 3.851303 2.178093 1.104062 3.093242 1.847086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4303913 3.9999690 2.5163063 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6177000693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940766454007E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.68D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.06D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044795287 0.018821904 0.019072323 2 6 0.044830678 -0.018634913 0.019082902 3 1 -0.001991644 -0.001282261 -0.001367273 4 1 -0.002067629 -0.001253842 -0.000302202 5 1 -0.002071393 0.001236606 -0.000299777 6 1 -0.002006475 0.001275557 -0.001368695 7 6 -0.047485841 -0.013902281 -0.014125031 8 6 0.002978847 -0.007895436 -0.005619474 9 1 -0.000946476 -0.000718050 -0.000662917 10 1 0.002873539 0.001183777 0.000814031 11 1 0.001883556 0.000794873 0.002195116 12 6 0.002935819 0.007923089 -0.005627960 13 6 -0.047534647 0.013688958 -0.014130947 14 1 0.001882487 -0.000783438 0.002191181 15 1 -0.000957523 0.000715914 -0.000668391 16 1 0.002881415 -0.001170456 0.000817116 ------------------------------------------------------------------- Cartesian Forces: Max 0.047534647 RMS 0.015148714 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 = 0.000011768 at pt 45 Maximum DWI gradient std dev = 0.005161260 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.99766 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407254 0.723244 -0.215874 2 6 0 -1.403529 -0.729651 -0.216532 3 1 0 -2.081746 1.214133 0.507632 4 1 0 -1.382350 1.217280 -1.202525 5 1 0 -1.375410 -1.222614 -1.203625 6 1 0 -2.075876 -1.224706 0.506119 7 6 0 0.270840 1.392023 0.493498 8 6 0 1.234295 0.681981 -0.293709 9 1 0 0.222081 2.485383 0.361410 10 1 0 0.126640 1.071086 1.541272 11 1 0 1.850179 1.242214 -1.013243 12 6 0 1.237662 -0.676307 -0.293529 13 6 0 0.277511 -1.390815 0.493626 14 1 0 1.856412 -1.233693 -1.012816 15 1 0 0.233923 -2.484406 0.361713 16 1 0 0.131369 -1.070339 1.541262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452900 0.000000 3 H 1.104252 2.182359 0.000000 4 H 1.103709 2.182469 1.847648 0.000000 5 H 2.182437 1.103701 3.060237 2.439905 0.000000 6 H 2.182392 1.104244 2.438847 3.060023 1.847669 7 C 1.940741 2.794487 2.359345 2.374882 3.525152 8 C 2.643018 2.992787 3.452747 2.821227 3.356485 9 H 2.468426 3.648708 2.635352 2.574524 4.330192 10 H 2.358259 2.945156 2.442508 3.134779 3.879649 11 H 3.393523 3.887109 4.215908 3.238162 4.063994 12 C 2.993385 2.642851 3.903087 3.358036 2.820438 13 C 2.794829 1.940968 3.514548 3.526220 2.375100 14 H 3.887960 3.393426 4.879826 4.066059 3.237469 15 H 3.649121 2.468761 4.366098 4.331473 2.575336 16 H 2.944797 2.358351 3.344411 3.879809 3.134960 6 7 8 9 10 6 H 0.000000 7 C 3.514898 0.000000 8 C 3.902872 1.432515 0.000000 9 H 4.366499 1.102389 2.169336 0.000000 10 H 3.345635 1.105271 2.178406 1.844294 0.000000 11 H 4.879350 2.187926 1.100411 2.466950 3.086327 12 C 3.452493 2.414983 1.358292 3.384765 2.766630 13 C 2.359275 2.782846 2.414914 3.878849 2.679791 14 H 4.215463 3.417221 2.138679 4.288480 3.850646 15 H 2.634932 3.878844 3.384720 4.969804 3.747585 16 H 2.442801 2.679644 2.766621 3.747458 2.141431 11 12 13 14 15 11 H 0.000000 12 C 2.138665 0.000000 13 C 3.417130 1.432488 0.000000 14 H 2.475915 1.100411 2.187917 0.000000 15 H 4.288413 2.169344 1.102381 2.466999 0.000000 16 H 3.850676 2.178441 1.105262 3.086385 1.844299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4473373 4.0408189 2.5329795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7712162213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000032 0.000000 0.000145 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857838775791E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.88D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050800499 0.019300971 0.021937491 2 6 0.050837509 -0.019085340 0.021952089 3 1 -0.001789024 -0.001483631 -0.001400427 4 1 -0.001853768 -0.001456609 -0.000098809 5 1 -0.001858517 0.001440016 -0.000096220 6 1 -0.001805409 0.001478747 -0.001402055 7 6 -0.052927364 -0.016306166 -0.017163545 8 6 0.002138482 -0.006862411 -0.005605637 9 1 -0.001252343 -0.000874641 -0.000841487 10 1 0.002792574 0.001226505 0.000571746 11 1 0.002132492 0.000934252 0.002604044 12 6 0.002102053 0.006886268 -0.005614064 13 6 -0.052987373 0.016066348 -0.017171874 14 1 0.002132578 -0.000921432 0.002600376 15 1 -0.001263099 0.000870758 -0.000846367 16 1 0.002800708 -0.001213636 0.000574739 ------------------------------------------------------------------- Cartesian Forces: Max 0.052987373 RMS 0.016973993 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 = 0.000008683 at pt 45 Maximum DWI gradient std dev = 0.003850484 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24705 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391144 0.729044 -0.208878 2 6 0 -1.387408 -0.735382 -0.209531 3 1 0 -2.087866 1.208668 0.502891 4 1 0 -1.388458 1.211879 -1.202770 5 1 0 -1.381536 -1.217270 -1.203861 6 1 0 -2.082056 -1.219257 0.501372 7 6 0 0.254207 1.386796 0.487872 8 6 0 1.234796 0.680033 -0.295373 9 1 0 0.217022 2.482019 0.358059 10 1 0 0.136274 1.075378 1.543197 11 1 0 1.858250 1.245844 -1.003311 12 6 0 1.238153 -0.674353 -0.295196 13 6 0 0.260858 -1.385663 0.487997 14 1 0 1.864485 -1.237274 -1.002897 15 1 0 0.228826 -2.481058 0.358345 16 1 0 0.141031 -1.074587 1.543199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464431 0.000000 3 H 1.105475 2.185754 0.000000 4 H 1.104970 2.185944 1.843491 0.000000 5 H 2.185914 1.104962 3.049111 2.429159 0.000000 6 H 2.185792 1.105466 2.427932 3.048869 1.843515 7 C 1.904017 2.772167 2.348885 2.363729 3.509812 8 C 2.627822 2.981061 3.457855 2.826250 3.357127 9 H 2.445514 3.639783 2.637215 2.574298 4.322004 10 H 2.350047 2.944913 2.459024 3.143848 3.886683 11 H 3.384785 3.884538 4.223962 3.253006 4.074723 12 C 2.981640 2.627666 3.904499 3.358667 2.825456 13 C 2.772496 1.904256 3.499612 3.510864 2.363937 14 H 3.885357 3.384691 4.885807 4.076756 3.252298 15 H 3.640165 2.445829 4.359132 4.323248 2.575056 16 H 2.944557 2.350159 3.356110 3.886851 3.144027 6 7 8 9 10 6 H 0.000000 7 C 3.499974 0.000000 8 C 3.904307 1.440327 0.000000 9 H 4.359557 1.103516 2.170251 0.000000 10 H 3.357340 1.106617 2.177933 1.841117 0.000000 11 H 4.885366 2.194641 1.100006 2.464769 3.078793 12 C 3.457633 2.414473 1.354391 3.381144 2.766837 13 C 2.348854 2.772467 2.414400 3.870112 2.680614 14 H 4.223546 3.420692 2.138496 4.289461 3.849372 15 H 2.636811 3.870106 3.381098 4.963091 3.749757 16 H 2.459359 2.680472 2.766832 3.749636 2.149970 11 12 13 14 15 11 H 0.000000 12 C 2.138482 0.000000 13 C 3.420598 1.440298 0.000000 14 H 2.483125 1.100006 2.194631 0.000000 15 H 4.289397 2.170263 1.103506 2.464825 0.000000 16 H 3.849409 2.177971 1.106607 3.078858 1.841127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4664131 4.0845580 2.5504879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9507938036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767271160757E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.63D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055236487 0.018945945 0.024160323 2 6 0.055272187 -0.018709259 0.024178767 3 1 -0.001435054 -0.001626001 -0.001342441 4 1 -0.001494327 -0.001605814 0.000137553 5 1 -0.001500093 0.001590712 0.000140267 6 1 -0.001452205 0.001623443 -0.001343997 7 6 -0.056605884 -0.018255168 -0.019833603 8 6 0.001079765 -0.005655551 -0.005320014 9 1 -0.001551372 -0.001010474 -0.001010309 10 1 0.002530455 0.001202948 0.000265429 11 1 0.002283969 0.001040226 0.002945093 12 6 0.001050399 0.005674608 -0.005328245 13 6 -0.056676047 0.017997426 -0.019844018 14 1 0.002285056 -0.001026537 0.002941697 15 1 -0.001561858 0.001004909 -0.001014714 16 1 0.002538522 -0.001191413 0.000268210 ------------------------------------------------------------------- Cartesian Forces: Max 0.056676047 RMS 0.018282870 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 = 0.000006260 at pt 45 Maximum DWI gradient std dev = 0.002895204 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.49644 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374857 0.734345 -0.201718 2 6 0 -1.371110 -0.740614 -0.202366 3 1 0 -2.092260 1.203090 0.498690 4 1 0 -1.392867 1.206330 -1.202145 5 1 0 -1.385966 -1.211768 -1.203225 6 1 0 -2.086509 -1.213685 0.497167 7 6 0 0.237654 1.381364 0.481856 8 6 0 1.234952 0.678546 -0.296838 9 1 0 0.211270 2.478413 0.354349 10 1 0 0.144293 1.079294 1.543875 11 1 0 1.866247 1.249581 -0.992880 12 6 0 1.238301 -0.672861 -0.296663 13 6 0 0.244284 -1.380306 0.481978 14 1 0 1.872488 -1.240963 -0.992476 15 1 0 0.223038 -2.477473 0.354620 16 1 0 0.149076 -1.078467 1.543886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474964 0.000000 3 H 1.106780 2.188498 0.000000 4 H 1.106321 2.188748 1.839022 0.000000 5 H 2.188721 1.106312 3.037583 2.418108 0.000000 6 H 2.188541 1.106769 2.416782 3.037313 1.839048 7 C 1.867109 2.749377 2.336785 2.350552 3.492846 8 C 2.612137 2.968922 3.460975 2.829058 3.356194 9 H 2.422143 3.629875 2.636955 2.571793 4.312150 10 H 2.339637 2.942425 2.471822 3.149543 3.890657 11 H 3.375820 3.881529 4.230452 3.266112 4.084039 12 C 2.969484 2.611993 3.904409 3.357722 2.828259 13 C 2.749692 1.867360 3.483339 3.493883 2.350751 14 H 3.882318 3.375730 4.890419 4.086043 3.265393 15 H 3.630229 2.422442 4.350622 4.313360 2.572506 16 H 2.942073 2.339766 3.364747 3.890831 3.149721 6 7 8 9 10 6 H 0.000000 7 C 3.483711 0.000000 8 C 3.904239 1.447384 0.000000 9 H 4.351065 1.104749 2.170596 0.000000 10 H 3.365980 1.108082 2.176777 1.837660 0.000000 11 H 4.890010 2.201029 1.099586 2.462519 3.070708 12 C 3.460782 2.413964 1.351411 3.377741 2.766673 13 C 2.336790 2.761678 2.413886 3.860970 2.680906 14 H 4.230064 3.423877 2.138897 4.290377 3.847509 15 H 2.636568 3.860962 3.377695 4.955900 3.751149 16 H 2.472194 2.680768 2.766673 3.751034 2.157766 11 12 13 14 15 11 H 0.000000 12 C 2.138882 0.000000 13 C 3.423781 1.447353 0.000000 14 H 2.490551 1.099586 2.201018 0.000000 15 H 4.290318 2.170611 1.104738 2.462582 0.000000 16 H 3.847552 2.176820 1.108070 3.070779 1.837673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4875136 4.1310392 2.5687813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1550394563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671304998311E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058415322 0.018149603 0.025841302 2 6 0.058449228 -0.017898259 0.025863540 3 1 -0.001010926 -0.001717852 -0.001222752 4 1 -0.001071655 -0.001710633 0.000370512 5 1 -0.001078385 0.001697455 0.000373342 6 1 -0.001028254 0.001717767 -0.001224050 7 6 -0.058964973 -0.019761089 -0.022097744 8 6 -0.000027055 -0.004536979 -0.004903002 9 1 -0.001824544 -0.001120702 -0.001164100 10 1 0.002170827 0.001140381 -0.000051585 11 1 0.002359776 0.001118161 0.003228101 12 6 -0.000050157 0.004551012 -0.004910979 13 6 -0.059044750 0.019492150 -0.022110352 14 1 0.002361702 -0.001104006 0.003224981 15 1 -0.001834742 0.001113629 -0.001168113 16 1 0.002178585 -0.001130639 -0.000049100 ------------------------------------------------------------------- Cartesian Forces: Max 0.059044750 RMS 0.019199123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004949 at pt 33 Maximum DWI gradient std dev = 0.002230562 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74585 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358444 0.739199 -0.194426 2 6 0 -1.354688 -0.745397 -0.195067 3 1 0 -2.095034 1.197465 0.495075 4 1 0 -1.395700 1.200682 -1.200774 5 1 0 -1.388821 -1.206160 -1.201844 6 1 0 -2.089340 -1.208057 0.493548 7 6 0 0.221210 1.375772 0.475498 8 6 0 1.234799 0.677406 -0.298123 9 1 0 0.204893 2.474615 0.350299 10 1 0 0.150765 1.082841 1.543462 11 1 0 1.874103 1.253399 -0.981985 12 6 0 1.238142 -0.671718 -0.297950 13 6 0 0.227817 -1.374790 0.475615 14 1 0 1.880352 -1.244733 -0.981591 15 1 0 0.216628 -2.473701 0.350558 16 1 0 0.155573 -1.081985 1.543480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484601 0.000000 3 H 1.108145 2.190690 0.000000 4 H 1.107741 2.190970 1.834389 0.000000 5 H 2.190945 1.107731 3.025837 2.406852 0.000000 6 H 2.190736 1.108133 2.405530 3.025540 1.834417 7 C 1.830117 2.726256 2.323180 2.335581 3.474486 8 C 2.596051 2.956422 3.462285 2.829862 3.353792 9 H 2.398419 3.619143 2.634718 2.567222 4.300835 10 H 2.327242 2.937912 2.481102 3.152185 3.891858 11 H 3.366602 3.878081 4.235432 3.277538 4.091998 12 C 2.956968 2.595917 3.902922 3.355308 2.829062 13 C 2.726560 1.830375 3.465907 3.475506 2.335771 14 H 3.878842 3.366517 4.893728 4.093972 3.276811 15 H 3.619473 2.398703 4.340752 4.302014 2.567894 16 H 2.937563 2.327386 3.370501 3.892036 3.152361 6 7 8 9 10 6 H 0.000000 7 C 3.466287 0.000000 8 C 3.902770 1.453811 0.000000 9 H 4.341210 1.106073 2.170511 0.000000 10 H 3.371736 1.109648 2.175073 1.834013 0.000000 11 H 4.893347 2.207099 1.099156 2.460206 3.062167 12 C 3.462119 2.413418 1.349128 3.374499 2.766165 13 C 2.323217 2.750570 2.413336 3.851513 2.680706 14 H 4.235072 3.426792 2.139740 4.291229 3.845123 15 H 2.634348 3.851503 3.374453 4.948330 3.751846 16 H 2.481508 2.680572 2.766169 3.751736 2.164832 11 12 13 14 15 11 H 0.000000 12 C 2.139725 0.000000 13 C 3.426694 1.453778 0.000000 14 H 2.498140 1.099156 2.207088 0.000000 15 H 4.291173 2.170529 1.106061 2.460276 0.000000 16 H 3.845171 2.175119 1.109635 3.062243 1.834030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5104607 4.1800389 2.5877701 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3817932330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571731598119E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.12D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060434022 0.017099520 0.027002867 2 6 0.060467067 -0.016839697 0.027028988 3 1 -0.000570985 -0.001768231 -0.001064726 4 1 -0.000641266 -0.001780216 0.000579440 5 1 -0.000648846 0.001769083 0.000582401 6 1 -0.000588042 0.001770517 -0.001065643 7 6 -0.060175113 -0.020803033 -0.023898362 8 6 -0.001086673 -0.003592349 -0.004431178 9 1 -0.002059200 -0.001201936 -0.001299932 10 1 0.001771177 0.001059010 -0.000348718 11 1 0.002377509 0.001172694 0.003460186 12 6 -0.001104754 0.003601583 -0.004438864 13 6 -0.060264385 0.020529072 -0.023913591 14 1 0.002380114 -0.001158392 0.003457343 15 1 -0.002069079 0.001193606 -0.001303618 16 1 0.001778454 -0.001051231 -0.000346594 ------------------------------------------------------------------- Cartesian Forces: Max 0.060467067 RMS 0.019759176 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 = 0.000004837 at pt 19 Maximum DWI gradient std dev = 0.001777117 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99526 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341948 0.743655 -0.187026 2 6 0 -1.338184 -0.749781 -0.187660 3 1 0 -2.096340 1.191825 0.492053 4 1 0 -1.397128 1.194951 -1.198781 5 1 0 -1.390274 -1.200462 -1.199842 6 1 0 -2.090700 -1.202408 0.490524 7 6 0 0.204896 1.370067 0.468840 8 6 0 1.234373 0.676524 -0.299252 9 1 0 0.197953 2.470673 0.345919 10 1 0 0.155820 1.086061 1.542116 11 1 0 1.881796 1.257289 -0.970623 12 6 0 1.237712 -0.670833 -0.299082 13 6 0 0.211477 -1.369159 0.468954 14 1 0 1.888054 -1.248577 -0.970238 15 1 0 0.209657 -2.469787 0.346167 16 1 0 0.160650 -1.085183 1.542141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493441 0.000000 3 H 1.109555 2.192407 0.000000 4 H 1.109216 2.192675 1.829707 0.000000 5 H 2.192651 1.109206 3.013980 2.395423 0.000000 6 H 2.192456 1.109543 2.394240 3.013656 1.829737 7 C 1.793120 2.702933 2.308246 2.319075 3.454951 8 C 2.579638 2.943612 3.461987 2.828907 3.350061 9 H 2.374430 3.607734 2.630701 2.560829 4.288248 10 H 2.313111 2.931636 2.487176 3.152145 3.890620 11 H 3.357137 3.874227 4.239018 3.287443 4.098722 12 C 2.944143 2.579513 3.900166 3.351565 2.828107 13 C 2.703224 1.793382 3.447491 3.455953 2.319255 14 H 3.874961 3.357057 4.895841 4.100668 3.286711 15 H 3.608044 2.374700 4.329701 4.289397 2.561466 16 H 2.931291 2.313268 3.373641 3.890801 3.152320 6 7 8 9 10 6 H 0.000000 7 C 3.447877 0.000000 8 C 3.900031 1.459724 0.000000 9 H 4.330169 1.107470 2.170112 0.000000 10 H 3.374875 1.111301 2.172933 1.830249 0.000000 11 H 4.895486 2.212864 1.098719 2.457827 3.053223 12 C 3.461846 2.412818 1.347361 3.371378 2.765353 13 C 2.308309 2.739234 2.412732 3.841826 2.680090 14 H 4.238684 3.429470 2.140919 4.292031 3.842277 15 H 2.630348 3.841816 3.371332 4.940474 3.751966 16 H 2.487612 2.679960 2.765361 3.751859 2.171249 11 12 13 14 15 11 H 0.000000 12 C 2.140903 0.000000 13 C 3.429369 1.459690 0.000000 14 H 2.505874 1.098719 2.212854 0.000000 15 H 4.291978 2.170133 1.107457 2.457904 0.000000 16 H 3.842330 2.172982 1.111286 3.053305 1.830269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350614 4.2313187 2.6073513 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6287654480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470308914204E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.19D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061216093 0.015844571 0.027603234 2 6 0.061249855 -0.015583013 0.027633414 3 1 -0.000150645 -0.001783831 -0.000884623 4 1 -0.000238414 -0.001820842 0.000752508 5 1 -0.000246690 0.001811675 0.000755625 6 1 -0.000167070 0.001788224 -0.000885083 7 6 -0.060201094 -0.021321664 -0.025150971 8 6 -0.002046146 -0.002824525 -0.003941562 9 1 -0.002246894 -0.001250405 -0.001416315 10 1 0.001368966 0.000972612 -0.000608495 11 1 0.002350035 0.001206725 0.003644855 12 6 -0.002060499 0.002829428 -0.003948927 13 6 -0.060299875 0.021049241 -0.025169433 14 1 0.002353157 -0.001192535 0.003642293 15 1 -0.002256412 0.001241121 -0.001419727 16 1 0.001375635 -0.000966781 -0.000606792 ------------------------------------------------------------------- Cartesian Forces: Max 0.061249855 RMS 0.019936314 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 = 0.000005356 at pt 19 Maximum DWI gradient std dev = 0.001481531 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24468 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325405 0.747748 -0.179538 2 6 0 -1.321631 -0.753805 -0.180163 3 1 0 -2.096338 1.186169 0.489613 4 1 0 -1.397331 1.189117 -1.196275 5 1 0 -1.390505 -1.194654 -1.197325 6 1 0 -2.090749 -1.196736 0.488083 7 6 0 0.188727 1.364292 0.461921 8 6 0 1.233704 0.675831 -0.300249 9 1 0 0.190485 2.466625 0.341193 10 1 0 0.159614 1.089018 1.539976 11 1 0 1.889352 1.261264 -0.958732 12 6 0 1.237039 -0.670140 -0.300081 13 6 0 0.195281 -1.363456 0.462028 14 1 0 1.895621 -1.252506 -0.958355 15 1 0 0.202160 -2.465770 0.341430 16 1 0 0.164464 -1.088124 1.540006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501558 0.000000 3 H 1.110997 2.193689 0.000000 4 H 1.110736 2.193891 1.825058 0.000000 5 H 2.193868 1.110725 3.002046 2.383781 0.000000 6 H 2.193739 1.110984 2.382912 3.001697 1.825088 7 C 1.756186 2.679512 2.292165 2.301278 3.434425 8 C 2.562963 2.930531 3.460276 2.826423 3.345135 9 H 2.350238 3.595758 2.625101 2.552841 4.274522 10 H 2.297493 2.923861 2.490386 3.149789 3.887267 11 H 3.347462 3.870024 4.241353 3.296046 4.104378 12 C 2.931050 2.562844 3.896268 3.346626 2.825624 13 C 2.679790 1.756447 3.428246 3.435406 2.301448 14 H 3.870734 3.347386 4.896886 4.106296 3.295311 15 H 3.596048 2.350494 4.317605 4.275641 2.553446 16 H 2.923520 2.297657 3.374458 3.887450 3.149962 6 7 8 9 10 6 H 0.000000 7 C 3.428638 0.000000 8 C 3.896147 1.465216 0.000000 9 H 4.318081 1.108927 2.169493 0.000000 10 H 3.375691 1.113026 2.170443 1.826427 0.000000 11 H 4.896554 2.218331 1.098274 2.455372 3.043880 12 C 3.460156 2.412159 1.345974 3.368353 2.764288 13 C 2.292250 2.727756 2.412070 3.831990 2.679156 14 H 4.241042 3.431953 2.142363 4.292814 3.839025 15 H 2.624764 3.831980 3.368307 4.932410 3.751646 16 H 2.490849 2.679030 2.764299 3.751543 2.177148 11 12 13 14 15 11 H 0.000000 12 C 2.142348 0.000000 13 C 3.431850 1.465182 0.000000 14 H 2.513778 1.098274 2.218322 0.000000 15 H 4.292764 2.169516 1.108913 2.455456 0.000000 16 H 3.839083 2.170494 1.113011 3.043966 1.826448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5611461 4.2846647 2.6274252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8939450692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000152 0.000000 0.000225 Rot= 1.000000 0.000000 0.000178 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369045809082E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060556277 0.014350041 0.027552274 2 6 0.060592256 -0.014094513 0.027586611 3 1 0.000226000 -0.001767774 -0.000692627 4 1 0.000114602 -0.001834867 0.000881780 5 1 0.000105819 0.001827458 0.000885083 6 1 0.000210521 0.001773889 -0.000692592 7 6 -0.058865651 -0.021220649 -0.025744147 8 6 -0.002871090 -0.002206495 -0.003449033 9 1 -0.002380840 -0.001260895 -0.001512280 10 1 0.000988447 0.000890382 -0.000819706 11 1 0.002286132 0.001220851 0.003781674 12 6 -0.002882946 0.002207694 -0.003456056 13 6 -0.058973606 0.020957243 -0.025766437 14 1 0.002289600 -0.001207002 0.003779402 15 1 -0.002389939 0.001250995 -0.001515466 16 1 0.000994417 -0.000886358 -0.000818480 ------------------------------------------------------------------- Cartesian Forces: Max 0.060592256 RMS 0.019660778 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= -0.0004726278 Current lowest Hessian eigenvalue = 0.0020902468 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006288 at pt 19 Maximum DWI gradient std dev = 0.001315417 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49411 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308842 0.751496 -0.171971 2 6 0 -1.305058 -0.757483 -0.172586 3 1 0 -2.095175 1.180466 0.487743 4 1 0 -1.396475 1.183127 -1.193343 5 1 0 -1.389677 -1.188686 -1.194381 6 1 0 -2.089635 -1.191011 0.486215 7 6 0 0.172722 1.358490 0.454761 8 6 0 1.232808 0.675277 -0.301134 9 1 0 0.182481 2.462509 0.336064 10 1 0 0.162308 1.091802 1.537153 11 1 0 1.896846 1.265357 -0.946172 12 6 0 1.236140 -0.669586 -0.300967 13 6 0 0.179245 -1.357726 0.454862 14 1 0 1.903127 -1.256554 -0.945801 15 1 0 0.194127 -2.461687 0.336291 16 1 0 0.167176 -1.090898 1.537186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508983 0.000000 3 H 1.112456 2.194531 0.000000 4 H 1.112288 2.194599 1.820505 0.000000 5 H 2.194575 1.112278 2.990009 2.371823 0.000000 6 H 2.194580 1.112442 2.371485 2.989635 1.820535 7 C 1.719380 2.656076 2.275112 2.282406 3.413044 8 C 2.546071 2.917205 3.457313 2.822601 3.339113 9 H 2.325878 3.583273 2.618082 2.543424 4.259715 10 H 2.280613 2.914828 2.491054 3.145433 3.882082 11 H 3.337645 3.865554 4.242587 3.303607 4.109157 12 C 2.917712 2.545956 3.891325 3.340589 2.821803 13 C 2.656339 1.719633 3.408296 3.414001 2.282563 14 H 3.866241 3.337571 4.896992 4.111045 3.302871 15 H 3.583544 2.326117 4.304546 4.260805 2.543997 16 H 2.914491 2.280780 3.373226 3.882264 3.145602 6 7 8 9 10 6 H 0.000000 7 C 3.408696 0.000000 8 C 3.891218 1.470354 0.000000 9 H 4.305028 1.110424 2.168734 0.000000 10 H 3.374456 1.114810 2.167663 1.822596 0.000000 11 H 4.896683 2.223486 1.097823 2.452824 3.034081 12 C 3.457212 2.411447 1.344867 3.365415 2.763022 13 C 2.275212 2.716224 2.411353 3.822082 2.678027 14 H 4.242300 3.434288 2.144037 4.293627 3.835400 15 H 2.617758 3.822073 3.365369 4.924209 3.751049 16 H 2.491537 2.677905 2.763035 3.750950 2.182705 11 12 13 14 15 11 H 0.000000 12 C 2.144021 0.000000 13 C 3.434183 1.470321 0.000000 14 H 2.521919 1.097823 2.223480 0.000000 15 H 4.293579 2.168759 1.110410 2.452914 0.000000 16 H 3.835461 2.167716 1.114795 3.034171 1.822619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885878 4.3399088 2.6479022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1758135502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270383831521E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.75D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058160933 0.012537589 0.026726464 2 6 0.058199799 -0.012297051 0.026764708 3 1 0.000540338 -0.001719189 -0.000494592 4 1 0.000402250 -0.001820407 0.000960318 5 1 0.000393192 0.001814460 0.000963827 6 1 0.000526098 0.001726540 -0.000494057 7 6 -0.055902059 -0.020373048 -0.025544379 8 6 -0.003530304 -0.001705402 -0.002956257 9 1 -0.002453519 -0.001226277 -0.001586567 10 1 0.000646311 0.000818879 -0.000973209 11 1 0.002191255 0.001212887 0.003865742 12 6 -0.003540790 0.001703668 -0.002962909 13 6 -0.056017781 0.020127245 -0.025570797 14 1 0.002194873 -0.001199589 0.003863778 15 1 -0.002462106 0.001216129 -0.001589561 16 1 0.000651511 -0.000816436 -0.000972510 ------------------------------------------------------------------- Cartesian Forces: Max 0.058199799 RMS 0.018835490 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 = 0.000007479 at pt 19 Maximum DWI gradient std dev = 0.001271706 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74354 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292290 0.754879 -0.164325 2 6 0 -1.288494 -0.760799 -0.164929 3 1 0 -2.092964 1.174655 0.486454 4 1 0 -1.394692 1.176888 -1.190050 5 1 0 -1.387926 -1.182466 -1.191076 6 1 0 -2.087471 -1.185174 0.484928 7 6 0 0.156908 1.352716 0.447368 8 6 0 1.231693 0.674825 -0.301924 9 1 0 0.173872 2.458360 0.330412 10 1 0 0.164049 1.094532 1.533723 11 1 0 1.904414 1.269628 -0.932689 12 6 0 1.235022 -0.669135 -0.301759 13 6 0 0.163395 -1.352021 0.447460 14 1 0 1.910708 -1.260779 -0.932324 15 1 0 0.185488 -2.457574 0.330628 16 1 0 0.168934 -1.093621 1.533758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515683 0.000000 3 H 1.113914 2.194870 0.000000 4 H 1.113862 2.194717 1.816110 0.000000 5 H 2.194691 1.113853 2.977785 2.359364 0.000000 6 H 2.194914 1.113900 2.359836 2.977387 1.816139 7 C 1.682781 2.632687 2.257245 2.262634 3.390894 8 C 2.528998 2.903640 3.453218 2.817576 3.332045 9 H 2.301357 3.570275 2.609749 2.532660 4.243790 10 H 2.262666 2.904746 2.489438 3.139331 3.875291 11 H 3.327802 3.860926 4.242879 3.310429 4.113275 12 C 2.904137 2.528885 3.885400 3.333505 2.816780 13 C 2.632931 1.683017 3.387738 3.391822 2.262774 14 H 3.861593 3.327727 4.896290 4.115132 3.309694 15 H 3.570527 2.301574 4.290537 4.244849 2.533203 16 H 2.904413 2.262831 3.370179 3.875470 3.139495 6 7 8 9 10 6 H 0.000000 7 C 3.388146 0.000000 8 C 3.885304 1.475174 0.000000 9 H 4.291025 1.111942 2.167910 0.000000 10 H 3.371406 1.116637 2.164629 1.818813 0.000000 11 H 4.896003 2.228282 1.097365 2.450161 3.023693 12 C 3.453134 2.410685 1.343964 3.362574 2.761612 13 C 2.257353 2.704745 2.410589 3.812193 2.676862 14 H 4.242612 3.436528 2.145933 4.294543 3.831410 15 H 2.609436 3.812185 3.362527 4.915948 3.750380 16 H 2.489938 2.676743 2.761627 3.750285 2.188159 11 12 13 14 15 11 H 0.000000 12 C 2.145917 0.000000 13 C 3.436423 1.475143 0.000000 14 H 2.530415 1.097364 2.228280 0.000000 15 H 4.294498 2.167937 1.111929 2.450255 0.000000 16 H 3.831474 2.164683 1.116621 3.023786 1.818835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173111 4.3969362 2.6687004 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4734078976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000193 0.000001 0.000282 Rot= 1.000000 -0.000001 0.000209 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177299809203E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.19D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.55D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053685839 0.010317391 0.024983602 2 6 0.053726568 -0.010101861 0.025024782 3 1 0.000775089 -0.001632948 -0.000294024 4 1 0.000610853 -0.001771021 0.000980801 5 1 0.000601795 0.001766177 0.000984503 6 1 0.000762379 0.001640943 -0.000293006 7 6 -0.051000954 -0.018631531 -0.024404758 8 6 -0.003984844 -0.001291148 -0.002458160 9 1 -0.002454307 -0.001137443 -0.001636813 10 1 0.000356002 0.000763822 -0.001059615 11 1 0.002067960 0.001177071 0.003886395 12 6 -0.003995015 0.001287424 -0.002464422 13 6 -0.051121023 0.018412875 -0.024434917 14 1 0.002071491 -0.001164538 0.003884743 15 1 -0.002462228 0.001127446 -0.001639637 16 1 0.000360396 -0.000762659 -0.001059473 ------------------------------------------------------------------- Cartesian Forces: Max 0.053726568 RMS 0.017349962 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 = 0.000008789 at pt 19 Maximum DWI gradient std dev = 0.001371117 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99297 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275791 0.757834 -0.156589 2 6 0 -1.271981 -0.763688 -0.157179 3 1 0 -2.089782 1.168640 0.485799 4 1 0 -1.392086 1.170256 -1.186444 5 1 0 -1.385354 -1.175851 -1.187455 6 1 0 -2.084335 -1.179128 0.484278 7 6 0 0.141333 1.347049 0.439718 8 6 0 1.230348 0.674449 -0.302632 9 1 0 0.164498 2.454233 0.324008 10 1 0 0.164973 1.097389 1.529725 11 1 0 1.912288 1.274166 -0.917845 12 6 0 1.233674 -0.668760 -0.302470 13 6 0 0.147782 -1.346419 0.439800 14 1 0 1.918596 -1.265270 -0.917486 15 1 0 0.176085 -2.453484 0.324214 16 1 0 0.169873 -1.096475 1.529760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521527 0.000000 3 H 1.115350 2.194563 0.000000 4 H 1.115445 2.194072 1.811954 0.000000 5 H 2.194043 1.115438 2.965237 2.346117 0.000000 6 H 2.194602 1.115337 2.347775 2.964815 1.811981 7 C 1.646511 2.609398 2.238711 2.242104 3.368010 8 C 2.511775 2.889818 3.448059 2.811425 3.323917 9 H 2.276659 3.556688 2.600135 2.520519 4.226591 10 H 2.243826 2.893802 2.485715 3.131664 3.867066 11 H 3.318126 3.856298 4.242395 3.316901 4.117004 12 C 2.890305 2.511658 3.878500 3.325358 2.810631 13 C 2.609620 1.646720 3.366649 3.368904 2.242222 14 H 3.856944 3.318046 4.894917 4.118827 3.316167 15 H 3.556919 2.276850 4.275517 4.227616 2.521028 16 H 2.893471 2.243982 3.365507 3.867241 3.131819 6 7 8 9 10 6 H 0.000000 7 C 3.367070 0.000000 8 C 3.878415 1.479672 0.000000 9 H 4.276009 1.113454 2.167105 0.000000 10 H 3.366731 1.118484 2.161351 1.815153 0.000000 11 H 4.894650 2.232615 1.096900 2.447351 3.012467 12 C 3.447989 2.409883 1.343213 3.359865 2.760134 13 C 2.238819 2.693476 2.409785 3.802452 2.675898 14 H 4.242147 3.438732 2.148078 4.295680 3.827034 15 H 2.599827 3.802447 3.359817 4.907730 3.749943 16 H 2.486226 2.675783 2.760152 3.749852 2.193869 11 12 13 14 15 11 H 0.000000 12 C 2.148061 0.000000 13 C 3.438626 1.479644 0.000000 14 H 2.539444 1.096899 2.232620 0.000000 15 H 4.295635 2.167132 1.113442 2.447450 0.000000 16 H 3.827103 2.161406 1.118469 3.012562 1.815173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6472910 4.4556836 2.6897297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7862495150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000215 0.000001 0.000325 Rot= 1.000000 -0.000001 0.000232 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.933296005576E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.97D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046778094 0.007623643 0.022179781 2 6 0.046817082 -0.007443752 0.022221762 3 1 0.000911310 -0.001498978 -0.000094233 4 1 0.000724311 -0.001674717 0.000935307 5 1 0.000715566 0.001670577 0.000939127 6 1 0.000900416 0.001506915 -0.000092775 7 6 -0.043862196 -0.015843581 -0.022178296 8 6 -0.004176845 -0.000937782 -0.001942461 9 1 -0.002366465 -0.000983729 -0.001658468 10 1 0.000131102 0.000731807 -0.001068277 11 1 0.001915467 0.001102282 0.003824323 12 6 -0.004187639 0.000933262 -0.001948330 13 6 -0.043980035 0.015662051 -0.022210674 14 1 0.001918616 -0.001090749 0.003822995 15 1 -0.002373479 0.000974302 -0.001661116 16 1 0.000134697 -0.000731551 -0.001068665 ------------------------------------------------------------------- Cartesian Forces: Max 0.046817082 RMS 0.015096127 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 = 0.000010067 at pt 19 Maximum DWI gradient std dev = 0.001681599 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.24240 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259426 0.760209 -0.148729 2 6 0 -1.255603 -0.766003 -0.149303 3 1 0 -2.085654 1.162275 0.485928 4 1 0 -1.388742 1.162993 -1.182549 5 1 0 -1.382049 -1.168606 -1.183542 6 1 0 -2.080252 -1.172730 0.484415 7 6 0 0.126101 1.341633 0.431743 8 6 0 1.228743 0.674130 -0.303261 9 1 0 0.154058 2.450224 0.316401 10 1 0 0.165216 1.100700 1.525152 11 1 0 1.920891 1.279110 -0.900840 12 6 0 1.232064 -0.668443 -0.303101 13 6 0 0.132506 -1.341065 0.431812 14 1 0 1.927212 -1.270163 -0.900486 15 1 0 0.165616 -2.449516 0.316596 16 1 0 0.170131 -1.099786 1.525184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526217 0.000000 3 H 1.116735 2.193344 0.000000 4 H 1.117023 2.192338 1.808176 0.000000 5 H 2.192305 1.117018 2.952151 2.331609 0.000000 6 H 2.193372 1.116724 2.335012 2.951704 1.808200 7 C 1.610804 2.586281 2.219677 2.220946 3.344393 8 C 2.494449 2.875701 3.441850 2.804168 3.314635 9 H 2.251763 3.542335 2.589181 2.506800 4.207777 10 H 2.224279 2.882205 2.479958 3.122548 3.857564 11 H 3.308980 3.851936 4.241365 3.323630 4.120758 12 C 2.876178 2.494325 3.870574 3.316053 2.803377 13 C 2.586475 1.610974 3.345126 3.345245 2.221033 14 H 3.852559 3.308892 4.893055 4.122543 3.322896 15 H 3.542542 2.251919 4.259333 4.208763 2.507271 16 H 2.881874 2.224418 3.359395 3.857729 3.122690 6 7 8 9 10 6 H 0.000000 7 C 3.345563 0.000000 8 C 3.870501 1.483782 0.000000 9 H 4.259832 1.114926 2.166435 0.000000 10 H 3.360617 1.120322 2.157810 1.811744 0.000000 11 H 4.892811 2.236282 1.096435 2.444358 2.999943 12 C 3.441791 2.409057 1.342577 3.357375 2.758720 13 C 2.219776 2.682705 2.408958 3.793106 2.675570 14 H 4.241134 3.440975 2.150537 4.297228 3.822216 15 H 2.588874 3.793103 3.357324 4.899754 3.750286 16 H 2.480473 2.675459 2.758740 3.750198 2.200492 11 12 13 14 15 11 H 0.000000 12 C 2.150521 0.000000 13 C 3.440872 1.483760 0.000000 14 H 2.549281 1.096434 2.236295 0.000000 15 H 4.297185 2.166462 1.114915 2.444460 0.000000 16 H 3.822290 2.157865 1.120309 3.000039 1.811760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785286 4.5161008 2.7108357 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1139281958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000243 0.000001 0.000387 Rot= 1.000000 -0.000001 0.000265 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.224901125745E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.84D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.24D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037141458 0.004474886 0.018196419 2 6 0.037171851 -0.004341002 0.018235446 3 1 0.000926028 -0.001300442 0.000098580 4 1 0.000719299 -0.001511203 0.000816583 5 1 0.000711227 0.001507335 0.000820329 6 1 0.000917224 0.001307495 0.000100402 7 6 -0.034277157 -0.011880018 -0.018742211 8 6 -0.004011085 -0.000621679 -0.001385729 9 1 -0.002161993 -0.000754397 -0.001642790 10 1 -0.000011704 0.000732296 -0.000987521 11 1 0.001727066 0.000967771 0.003644936 12 6 -0.004023236 0.000617955 -0.001391200 13 6 -0.034381920 0.011745013 -0.018773624 14 1 0.001729449 -0.000957522 0.003643912 15 1 -0.002167716 0.000746001 -0.001645204 16 1 -0.000008791 -0.000732488 -0.000988328 ------------------------------------------------------------------- Cartesian Forces: Max 0.037171851 RMS 0.011994653 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 = 0.000011088 at pt 19 Maximum DWI gradient std dev = 0.002405434 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.49179 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243424 0.761681 -0.140674 2 6 0 -1.239588 -0.767420 -0.141229 3 1 0 -2.080548 1.155338 0.487223 4 1 0 -1.384816 1.154682 -1.178358 5 1 0 -1.378168 -1.160319 -1.179329 6 1 0 -2.075193 -1.165756 0.485723 7 6 0 0.111461 1.336805 0.423263 8 6 0 1.226821 0.673857 -0.303778 9 1 0 0.141972 2.446578 0.306569 10 1 0 0.164983 1.105238 1.519908 11 1 0 1.931128 1.284661 -0.880047 12 6 0 1.230135 -0.668172 -0.303620 13 6 0 0.117819 -1.336292 0.423317 14 1 0 1.937461 -1.275653 -0.879699 15 1 0 0.153501 -2.445916 0.306750 16 1 0 0.169914 -1.104325 1.519935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529106 0.000000 3 H 1.118032 2.190699 0.000000 4 H 1.118584 2.188882 1.805049 0.000000 5 H 2.188846 1.118582 2.938197 2.315011 0.000000 6 H 2.190714 1.118023 2.321101 2.937724 1.805068 7 C 1.576231 2.563542 2.200437 2.199364 3.320079 8 C 2.477181 2.861272 3.434559 2.795842 3.304052 9 H 2.226707 3.526899 2.576729 2.491001 4.186696 10 H 2.204353 2.870373 2.472115 3.112066 3.847069 11 H 3.301206 3.848419 4.240247 3.331871 4.125401 12 C 2.861735 2.477046 3.861508 3.305440 2.795053 13 C 2.563700 1.576351 3.323420 3.320878 2.199413 14 H 3.849015 3.301103 4.891072 4.127136 3.331137 15 H 3.527076 2.226821 4.241765 4.187633 2.491425 16 H 2.870038 2.204465 3.352185 3.847217 3.112189 6 7 8 9 10 6 H 0.000000 7 C 3.323879 0.000000 8 C 3.861449 1.487318 0.000000 9 H 4.242273 1.116309 2.166094 0.000000 10 H 3.353407 1.122105 2.153932 1.808844 0.000000 11 H 4.890857 2.238866 1.095999 2.441145 2.985171 12 C 3.434508 2.408261 1.342033 3.355309 2.757678 13 C 2.200517 2.673105 2.408164 3.784749 2.676902 14 H 4.240029 3.443388 2.153436 4.299537 3.816862 15 H 2.576415 3.784749 3.355257 4.892508 3.752676 16 H 2.472624 2.676793 2.757701 3.752592 2.209568 11 12 13 14 15 11 H 0.000000 12 C 2.153419 0.000000 13 C 3.443290 1.487304 0.000000 14 H 2.560322 1.095997 2.238889 0.000000 15 H 4.299494 2.166119 1.116301 2.441248 0.000000 16 H 3.816942 2.153986 1.122093 2.985267 1.808855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7108930 4.5779289 2.7315712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4540885919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000288 0.000001 0.000488 Rot= 1.000000 -0.000001 0.000317 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.310255357130E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024702752 0.001122861 0.013008197 2 6 0.024714982 -0.001043509 0.013038727 3 1 0.000790777 -0.001009715 0.000269457 4 1 0.000558056 -0.001244963 0.000623070 5 1 0.000551052 0.001240968 0.000626354 6 1 0.000784307 0.001014977 0.000271502 7 6 -0.022331591 -0.006714654 -0.014062831 8 6 -0.003313181 -0.000317847 -0.000740362 9 1 -0.001790756 -0.000444333 -0.001572043 10 1 -0.000050268 0.000779973 -0.000808078 11 1 0.001479883 0.000731885 0.003281789 12 6 -0.003326991 0.000317162 -0.000745505 13 6 -0.022407633 0.006633062 -0.014088156 14 1 0.001480956 -0.000723318 0.003280991 15 1 -0.001794616 0.000437508 -0.001574068 16 1 -0.000047727 -0.000780057 -0.000809045 ------------------------------------------------------------------- Cartesian Forces: Max 0.024714982 RMS 0.008063935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011338 at pt 19 Maximum DWI gradient std dev = 0.004250058 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 3.74104 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228719 0.761509 -0.132283 2 6 0 -1.224882 -0.767206 -0.132819 3 1 0 -2.074443 1.147586 0.490807 4 1 0 -1.381140 1.144592 -1.173753 5 1 0 -1.374552 -1.150270 -1.174696 6 1 0 -2.069139 -1.157967 0.489327 7 6 0 0.098248 1.333681 0.413758 8 6 0 1.224588 0.673634 -0.303958 9 1 0 0.127197 2.444128 0.291539 10 1 0 0.164886 1.113541 1.513691 11 1 0 1.945460 1.290930 -0.851584 12 6 0 1.227889 -0.667947 -0.303805 13 6 0 0.104558 -1.333214 0.413796 14 1 0 1.951797 -1.281842 -0.851242 15 1 0 0.138700 -2.443522 0.291703 16 1 0 0.169842 -1.112624 1.513711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528719 0.000000 3 H 1.119171 2.185655 0.000000 4 H 1.120109 2.182414 1.803174 0.000000 5 H 2.182382 1.120111 2.922993 2.294871 0.000000 6 H 2.185657 1.119165 2.305560 2.922492 1.803187 7 C 1.544792 2.542272 2.182006 2.178195 3.295807 8 C 2.460875 2.846965 3.426351 2.787142 3.292467 9 H 2.202122 3.510109 2.562800 2.472035 4.162306 10 H 2.185244 2.860010 2.462122 3.100567 3.836943 11 H 3.297437 3.847546 4.240539 3.345366 4.133562 12 C 2.847400 2.460726 3.851358 3.293803 2.786357 13 C 2.542380 1.544851 3.302778 3.296534 2.178198 14 H 3.848099 3.297313 4.890176 4.135222 3.344628 15 H 3.510246 2.202184 4.222997 4.163177 2.472400 16 H 2.859658 2.185322 3.345400 3.837061 3.100662 6 7 8 9 10 6 H 0.000000 7 C 3.303270 0.000000 8 C 3.851325 1.489772 0.000000 9 H 4.223518 1.117528 2.166456 0.000000 10 H 3.346631 1.123724 2.149497 1.807081 0.000000 11 H 4.890005 2.239444 1.095721 2.437760 2.965879 12 C 3.426306 2.407800 1.341585 3.354246 2.758073 13 C 2.182058 2.666903 2.407712 3.779388 2.683285 14 H 4.240331 3.446278 2.156905 4.303251 3.811013 15 H 2.562472 3.779392 3.354195 4.887664 3.761202 16 H 2.462612 2.683176 2.758102 3.761119 2.226170 11 12 13 14 15 11 H 0.000000 12 C 2.156888 0.000000 13 C 3.446192 1.489766 0.000000 14 H 2.572780 1.095718 2.239476 0.000000 15 H 4.303210 2.166479 1.117522 2.437857 0.000000 16 H 3.811104 2.149550 1.123715 2.965974 1.807087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428771 4.6389877 2.7498631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7886461269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000383 0.000001 0.000668 Rot= 1.000000 -0.000001 0.000407 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639565857969E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.64D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 37 RMS=6.05D-08 Max=3.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010360137 -0.001463621 0.006981130 2 6 0.010347577 0.001486251 0.006997098 3 1 0.000480640 -0.000586969 0.000381888 4 1 0.000182861 -0.000813032 0.000379464 5 1 0.000177403 0.000808737 0.000381630 6 1 0.000476702 0.000589656 0.000383859 7 6 -0.009215305 -0.000790631 -0.008488930 8 6 -0.001736480 0.000003317 0.000100590 9 1 -0.001162424 -0.000085011 -0.001406313 10 1 0.000033706 0.000890622 -0.000543987 11 1 0.001089903 0.000303055 0.002596497 12 6 -0.001750957 0.000002330 0.000095662 13 6 -0.009245547 0.000761723 -0.008501993 14 1 0.001088885 -0.000296949 0.002595686 15 1 -0.001163674 0.000080531 -0.001407592 16 1 0.000036573 -0.000890010 -0.000544689 ------------------------------------------------------------------- Cartesian Forces: Max 0.010360137 RMS 0.003726342 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 = 0.000009374 at pt 33 Maximum DWI gradient std dev = 0.010575318 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24806 NET REACTION COORDINATE UP TO THIS POINT = 3.98910 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220634 0.759060 -0.123997 2 6 0 -1.216829 -0.764755 -0.124515 3 1 0 -2.068646 1.140713 0.500023 4 1 0 -1.383846 1.133794 -1.168179 5 1 0 -1.377354 -1.139566 -1.169090 6 1 0 -2.063403 -1.151065 0.498583 7 6 0 0.090237 1.336645 0.402152 8 6 0 1.223448 0.673494 -0.302221 9 1 0 0.111493 2.446182 0.262808 10 1 0 0.167213 1.134918 1.505982 11 1 0 1.968930 1.295196 -0.811065 12 6 0 1.226723 -0.667790 -0.302078 13 6 0 0.096531 -1.336199 0.402176 14 1 0 1.975236 -1.285978 -0.810744 15 1 0 0.123005 -2.445637 0.262959 16 1 0 0.172247 -1.133977 1.505995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523819 0.000000 3 H 1.119904 2.178635 0.000000 4 H 1.121330 2.172928 1.803302 0.000000 5 H 2.172915 1.121333 2.909210 2.273370 0.000000 6 H 2.178632 1.119899 2.291784 2.908689 1.803311 7 C 1.526047 2.530154 2.169964 2.163333 3.279367 8 C 2.452065 2.838149 3.420493 2.785632 3.286765 9 H 2.184162 3.496366 2.552161 2.450741 4.138187 10 H 2.173528 2.860568 2.451745 3.091428 3.836011 11 H 3.306483 3.855361 4.247922 3.375602 4.153777 12 C 2.838515 2.451912 3.843632 3.287994 2.784870 13 C 2.530196 1.526062 3.291301 3.280000 2.163303 14 H 3.855825 3.306336 4.894888 4.155297 3.374864 15 H 3.496452 2.184183 4.209684 4.138971 2.451053 16 H 2.860172 2.173574 3.347805 3.836069 3.091501 6 7 8 9 10 6 H 0.000000 7 C 3.291832 0.000000 8 C 3.843656 1.489993 0.000000 9 H 4.210219 1.118455 2.167516 0.000000 10 H 3.349062 1.124749 2.144328 1.807761 0.000000 11 H 4.894801 2.236762 1.095983 2.434758 2.939487 12 C 3.420459 2.409419 1.341288 3.355541 2.764307 13 C 2.169996 2.672851 2.409354 3.784978 2.707361 14 H 4.247722 3.449999 2.159471 4.307560 3.807480 15 H 2.551826 3.784984 3.355500 4.891832 3.790440 16 H 2.452204 2.707244 2.764349 3.790349 2.268901 11 12 13 14 15 11 H 0.000000 12 C 2.159457 0.000000 13 C 3.449938 1.489993 0.000000 14 H 2.581182 1.095980 2.236790 0.000000 15 H 4.307528 2.167533 1.118452 2.434832 0.000000 16 H 3.807588 2.144383 1.124741 2.939584 1.807765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7611346 4.6801929 2.7535028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9770981181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000545 0.000001 0.000814 Rot= 1.000000 -0.000001 0.000451 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789355180660E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.99D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404980 -0.000966632 0.002593919 2 6 0.000386693 0.000956091 0.002598349 3 1 0.000139868 -0.000136255 0.000389413 4 1 -0.000304841 -0.000267040 0.000222681 5 1 -0.000308223 0.000263113 0.000223466 6 1 0.000138222 0.000137023 0.000390875 7 6 -0.001014014 0.002915433 -0.004425645 8 6 0.000626196 0.000270752 0.001179229 9 1 -0.000359811 0.000063614 -0.001101913 10 1 0.000111674 0.000975971 -0.000364173 11 1 0.000408708 -0.000293180 0.001507655 12 6 0.000615264 -0.000257684 0.001174193 13 6 -0.001007002 -0.002916511 -0.004427938 14 1 0.000405691 0.000295372 0.001506287 15 1 -0.000359054 -0.000065221 -0.001102074 16 1 0.000115649 -0.000974848 -0.000364324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427938 RMS 0.001356368 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 = 0.000002233 at pt 32 Maximum DWI gradient std dev = 0.033357710 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23861 NET REACTION COORDINATE UP TO THIS POINT = 4.22771 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221975 0.757870 -0.117673 2 6 0 -1.218208 -0.763599 -0.118179 3 1 0 -2.065087 1.138329 0.514304 4 1 0 -1.398677 1.128851 -1.161497 5 1 0 -1.392278 -1.134756 -1.162386 6 1 0 -2.059887 -1.148656 0.512915 7 6 0 0.088506 1.345400 0.389949 8 6 0 1.225976 0.673360 -0.296939 9 1 0 0.104766 2.452149 0.225475 10 1 0 0.170239 1.167871 1.497848 11 1 0 1.990622 1.292704 -0.779403 12 6 0 1.229221 -0.667621 -0.296813 13 6 0 0.094829 -1.344956 0.389968 14 1 0 1.996859 -1.283366 -0.779124 15 1 0 0.116327 -2.451633 0.225629 16 1 0 0.175417 -1.166895 1.497858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521474 0.000000 3 H 1.120259 2.175907 0.000000 4 H 1.121792 2.168513 1.803469 0.000000 5 H 2.168515 1.121796 2.903597 2.263616 0.000000 6 H 2.175908 1.120255 2.286991 2.903083 1.803476 7 C 1.523232 2.532504 2.167096 2.159998 3.279274 8 C 2.455961 2.840922 3.421316 2.800666 3.297504 9 H 2.179122 3.494194 2.552999 2.436216 4.127128 10 H 2.171698 2.875744 2.442317 3.087901 3.849726 11 H 3.323359 3.868099 4.259845 3.414702 4.181297 12 C 2.841211 2.455815 3.843414 3.298611 2.799944 13 C 2.532499 1.523238 3.293539 3.279836 2.159970 14 H 3.868470 3.323201 4.902751 4.182662 3.413975 15 H 3.494255 2.179138 4.210668 4.127858 2.436521 16 H 2.875303 2.171730 3.361740 3.849726 3.087976 6 7 8 9 10 6 H 0.000000 7 C 3.294090 0.000000 8 C 3.843501 1.489057 0.000000 9 H 4.211192 1.119022 2.166592 0.000000 10 H 3.363012 1.125005 2.140183 1.809030 0.000000 11 H 4.902749 2.233429 1.095921 2.431161 2.918090 12 C 3.421299 2.413530 1.340985 3.357104 2.776919 13 C 2.167129 2.690363 2.413490 3.800679 2.747250 14 H 4.259660 3.452384 2.157670 4.306194 3.811785 15 H 2.552683 3.800689 3.357079 4.903795 3.836959 16 H 2.442750 2.747115 2.776960 3.836852 2.334772 11 12 13 14 15 11 H 0.000000 12 C 2.157660 0.000000 13 C 3.452349 1.489059 0.000000 14 H 2.576078 1.095917 2.233448 0.000000 15 H 4.306173 2.166605 1.119019 2.431209 0.000000 16 H 3.811891 2.140238 1.124998 2.918195 1.809035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545882 4.6840282 2.7366910 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9132768982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000276 0.000000 0.000302 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874259999210E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.92D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.82D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.98D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675159 -0.000075380 0.001645254 2 6 -0.000683502 0.000065987 0.001649063 3 1 0.000111464 -0.000046343 0.000344442 4 1 -0.000404832 -0.000085508 0.000220647 5 1 -0.000406871 0.000082431 0.000221350 6 1 0.000110787 0.000047187 0.000345624 7 6 -0.000288404 0.002620003 -0.003400865 8 6 0.001094774 0.000131780 0.001668763 9 1 -0.000097761 -0.000061995 -0.000858948 10 1 0.000032142 0.000864787 -0.000360177 11 1 0.000230359 -0.000237787 0.000741985 12 6 0.001088266 -0.000121167 0.001663649 13 6 -0.000278518 -0.002620002 -0.003402392 14 1 0.000228552 0.000238829 0.000740527 15 1 -0.000097579 0.000061301 -0.000858836 16 1 0.000036281 -0.000864123 -0.000360086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402392 RMS 0.001086307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031920409 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24682 NET REACTION COORDINATE UP TO THIS POINT = 4.47453 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224694 0.757539 -0.111858 2 6 0 -1.220952 -0.763299 -0.112348 3 1 0 -2.061004 1.136563 0.530570 4 1 0 -1.417483 1.126315 -1.153865 5 1 0 -1.411162 -1.132356 -1.154732 6 1 0 -2.055834 -1.146856 0.529239 7 6 0 0.087450 1.354490 0.377385 8 6 0 1.229740 0.673161 -0.290176 9 1 0 0.101252 2.457483 0.186513 10 1 0 0.171444 1.203365 1.489156 11 1 0 2.007807 1.288988 -0.755765 12 6 0 1.232964 -0.667391 -0.290070 13 6 0 0.093810 -1.354048 0.377398 14 1 0 2.013986 -1.279555 -0.755534 15 1 0 0.112856 -2.456985 0.186673 16 1 0 0.176795 -1.202365 1.489163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520843 0.000000 3 H 1.120619 2.174513 0.000000 4 H 1.122025 2.166569 1.803205 0.000000 5 H 2.166578 1.122028 2.900092 2.258680 0.000000 6 H 2.174516 1.120615 2.283425 2.899592 1.803211 7 C 1.522311 2.537081 2.164905 2.159077 3.282929 8 C 2.462349 2.846213 3.423063 2.821187 3.313866 9 H 2.176457 3.494421 2.557060 2.423877 4.119864 10 H 2.170532 2.893329 2.430467 3.084832 3.866572 11 H 3.338580 3.879529 4.270025 3.452182 4.208495 12 C 2.846448 2.462211 3.844206 3.314874 2.820502 13 C 2.537051 1.522313 3.296942 3.283439 2.159053 14 H 3.879835 3.338417 4.908893 4.209733 3.451472 15 H 3.494472 2.176473 4.213967 4.120561 2.424179 16 H 2.892865 2.170556 3.375978 3.866532 3.084913 6 7 8 9 10 6 H 0.000000 7 C 3.297493 0.000000 8 C 3.844333 1.488178 0.000000 9 H 4.214468 1.119471 2.164375 0.000000 10 H 3.377240 1.125135 2.137085 1.809591 0.000000 11 H 4.908946 2.230715 1.096085 2.426565 2.901591 12 C 3.423061 2.417788 1.340556 3.357489 2.791451 13 C 2.164938 2.708545 2.417761 3.816315 2.789694 14 H 4.269858 3.454452 2.155156 4.302494 3.820797 15 H 2.556757 3.816328 3.357474 4.914482 3.885622 16 H 2.430878 2.789541 2.791476 3.885497 2.405736 11 12 13 14 15 11 H 0.000000 12 C 2.155149 0.000000 13 C 3.454428 1.488181 0.000000 14 H 2.568550 1.096083 2.230730 0.000000 15 H 4.302481 2.164388 1.119469 2.426601 0.000000 16 H 3.820882 2.137138 1.125129 2.901705 1.809596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438371 4.6809905 2.7170193 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8072730417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000005 0.000000 -0.000014 Rot= 1.000000 0.000001 -0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941212314828E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.45D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.87D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580381 0.000006527 0.001230633 2 6 -0.000584881 -0.000012176 0.001234193 3 1 0.000119742 -0.000045370 0.000269731 4 1 -0.000336810 -0.000058148 0.000214645 5 1 -0.000338234 0.000055861 0.000215401 6 1 0.000119487 0.000046341 0.000270692 7 6 -0.000185610 0.002029708 -0.002663345 8 6 0.000853521 0.000070299 0.001508816 9 1 -0.000057841 -0.000129386 -0.000675307 10 1 0.000000631 0.000712794 -0.000354012 11 1 0.000185901 -0.000133932 0.000469537 12 6 0.000850085 -0.000063623 0.001504426 13 6 -0.000176658 -0.002030000 -0.002664680 14 1 0.000184954 0.000134756 0.000468428 15 1 -0.000058217 0.000128841 -0.000675281 16 1 0.000004311 -0.000712492 -0.000353877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664680 RMS 0.000859818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000659 at pt 70 Maximum DWI gradient std dev = 0.031320962 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.72388 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227357 0.757274 -0.106135 2 6 0 -1.223634 -0.763055 -0.106607 3 1 0 -2.056401 1.134685 0.547166 4 1 0 -1.436702 1.124175 -1.145798 5 1 0 -1.430451 -1.130346 -1.146640 6 1 0 -2.051252 -1.144937 0.545896 7 6 0 0.086463 1.363462 0.364739 8 6 0 1.233515 0.672948 -0.283039 9 1 0 0.098134 2.461898 0.146748 10 1 0 0.172101 1.240145 1.479910 11 1 0 2.023301 1.285403 -0.733939 12 6 0 1.236724 -0.667151 -0.282954 13 6 0 0.092866 -1.363023 0.364747 14 1 0 2.029433 -1.275886 -0.733756 15 1 0 0.109772 -2.461419 0.146911 16 1 0 0.177643 -1.239129 1.479913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520334 0.000000 3 H 1.120961 2.173094 0.000000 4 H 1.122203 2.164937 1.802849 0.000000 5 H 2.164950 1.122205 2.896750 2.254530 0.000000 6 H 2.173098 1.120958 2.279627 2.896268 1.802856 7 C 1.521615 2.541770 2.162749 2.158475 3.287001 8 C 2.468663 2.851458 3.424323 2.842186 3.330824 9 H 2.174080 3.494508 2.562002 2.411618 4.112620 10 H 2.169605 2.911687 2.418130 3.081564 3.884092 11 H 3.352587 3.890027 4.278775 3.488158 4.234922 12 C 2.851657 2.468533 3.844526 3.331750 2.841536 13 C 2.541727 1.521614 3.300177 3.287473 2.158454 14 H 3.890286 3.352425 4.913822 4.236055 3.487471 15 H 3.494558 2.174094 4.217164 4.113291 2.411911 16 H 2.911220 2.169624 3.390569 3.884028 3.081652 6 7 8 9 10 6 H 0.000000 7 C 3.300713 0.000000 8 C 3.844676 1.487331 0.000000 9 H 4.217634 1.119919 2.161978 0.000000 10 H 3.391798 1.125231 2.134549 1.809826 0.000000 11 H 4.913910 2.228122 1.096437 2.421986 2.886194 12 C 3.424333 2.421981 1.340102 3.357376 2.806935 13 C 2.162780 2.726492 2.421958 3.831132 2.833081 14 H 4.278627 3.456584 2.152808 4.298398 3.831502 15 H 2.561707 3.831150 3.357367 4.923331 3.934762 16 H 2.418518 2.832915 2.806939 3.934623 2.479281 11 12 13 14 15 11 H 0.000000 12 C 2.152802 0.000000 13 C 3.456566 1.487335 0.000000 14 H 2.561295 1.096434 2.228136 0.000000 15 H 4.298391 2.161991 1.119917 2.422016 0.000000 16 H 3.831560 2.134598 1.125225 2.886313 1.809833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322775 4.6779067 2.6978121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6999813055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000066 0.000000 -0.000117 Rot= 1.000000 0.000001 -0.000154 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993677412714E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.41D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.82D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.65D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404245 0.000030956 0.000938782 2 6 -0.000406767 -0.000034214 0.000941780 3 1 0.000109712 -0.000039148 0.000194521 4 1 -0.000249087 -0.000048372 0.000190040 5 1 -0.000250126 0.000046767 0.000190762 6 1 0.000109691 0.000040071 0.000195237 7 6 -0.000128459 0.001564262 -0.002019153 8 6 0.000598851 0.000071244 0.001200818 9 1 -0.000040956 -0.000176531 -0.000509603 10 1 -0.000007242 0.000571037 -0.000346587 11 1 0.000119470 -0.000099738 0.000351472 12 6 0.000597241 -0.000067028 0.001197643 13 6 -0.000121090 -0.001564711 -0.002020246 14 1 0.000118907 0.000100242 0.000350697 15 1 -0.000041693 0.000176133 -0.000509672 16 1 -0.000004206 -0.000570968 -0.000346490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020246 RMS 0.000659267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041480258 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.97333 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229765 0.757035 -0.100418 2 6 0 -1.226056 -0.762832 -0.100871 3 1 0 -2.051514 1.132834 0.563479 4 1 0 -1.455408 1.122043 -1.137527 5 1 0 -1.449222 -1.128337 -1.138343 6 1 0 -2.046380 -1.143041 0.562272 7 6 0 0.085508 1.372388 0.352121 8 6 0 1.237013 0.672734 -0.275798 9 1 0 0.095150 2.465463 0.106547 10 1 0 0.172670 1.277953 1.470063 11 1 0 2.037761 1.281906 -0.712516 12 6 0 1.240211 -0.666914 -0.275731 13 6 0 0.091955 -1.371955 0.352122 14 1 0 2.043856 -1.272311 -0.712373 15 1 0 0.106813 -2.465004 0.106706 16 1 0 0.178410 -1.276930 1.470064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519872 0.000000 3 H 1.121274 2.171702 0.000000 4 H 1.122382 2.163333 1.802465 0.000000 5 H 2.163348 1.122383 2.893414 2.250388 0.000000 6 H 2.171706 1.121271 2.275880 2.892951 1.802472 7 C 1.520985 2.546482 2.160769 2.157810 3.290973 8 C 2.474441 2.856249 3.424980 2.862444 3.347192 9 H 2.171857 3.494353 2.567655 2.399319 4.104903 10 H 2.169007 2.930712 2.406231 3.078063 3.901864 11 H 3.365543 3.899688 4.286322 3.522559 4.260240 12 C 2.856422 2.474318 3.844323 3.348048 2.861828 13 C 2.546435 1.520982 3.303497 3.291414 2.157791 14 H 3.899914 3.365387 4.917781 4.261283 3.521899 15 H 3.494406 2.171869 4.220361 4.105551 2.399598 16 H 2.930253 2.169022 3.406085 3.901789 3.078157 6 7 8 9 10 6 H 0.000000 7 C 3.304012 0.000000 8 C 3.844485 1.486527 0.000000 9 H 4.220798 1.120362 2.159610 0.000000 10 H 3.407268 1.125305 2.132404 1.809797 0.000000 11 H 4.917892 2.225518 1.096819 2.417728 2.870929 12 C 3.425000 2.426168 1.339652 3.356946 2.823110 13 C 2.160797 2.744351 2.426147 3.845269 2.877206 14 H 4.286195 3.458715 2.150533 4.294070 3.842943 15 H 2.567366 3.845291 3.356941 4.930480 3.984068 16 H 2.406596 2.877032 2.823094 3.983919 2.554889 11 12 13 14 15 11 H 0.000000 12 C 2.150527 0.000000 13 C 3.458698 1.486530 0.000000 14 H 2.554223 1.096817 2.225533 0.000000 15 H 4.294067 2.159624 1.120360 2.417756 0.000000 16 H 3.842978 2.132449 1.125300 2.871053 1.809804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198027 4.6759080 2.6794018 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5956492010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000074 0.000000 -0.000179 Rot= 1.000000 0.000001 -0.000160 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103345621448E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.77D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254742 0.000048093 0.000698812 2 6 -0.000256156 -0.000049979 0.000701083 3 1 0.000094505 -0.000031466 0.000132169 4 1 -0.000172902 -0.000040573 0.000161489 5 1 -0.000173650 0.000039502 0.000162131 6 1 0.000094598 0.000032260 0.000132646 7 6 -0.000081220 0.001181796 -0.001468832 8 6 0.000391724 0.000080808 0.000911321 9 1 -0.000027930 -0.000210093 -0.000363537 10 1 -0.000011677 0.000441341 -0.000338214 11 1 0.000060240 -0.000081190 0.000266812 12 6 0.000391109 -0.000078137 0.000909308 13 6 -0.000075564 -0.001182221 -0.001469662 14 1 0.000059879 0.000081412 0.000266317 15 1 -0.000028896 0.000209866 -0.000363648 16 1 -0.000009318 -0.000441420 -0.000338194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469662 RMS 0.000489930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057130885 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.22278 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231903 0.756824 -0.094687 2 6 0 -1.228207 -0.762634 -0.095121 3 1 0 -2.046387 1.131038 0.579463 4 1 0 -1.473510 1.119865 -1.129093 5 1 0 -1.467386 -1.126275 -1.129882 6 1 0 -2.041265 -1.141198 0.578316 7 6 0 0.084583 1.381283 0.339529 8 6 0 1.240205 0.672523 -0.268483 9 1 0 0.092289 2.468170 0.066015 10 1 0 0.173199 1.316626 1.459535 11 1 0 2.051335 1.278465 -0.691283 12 6 0 1.243396 -0.666684 -0.268431 13 6 0 0.091075 -1.380854 0.339523 14 1 0 2.057399 -1.268797 -0.691173 15 1 0 0.103971 -2.467729 0.066165 16 1 0 0.179141 -1.315602 1.459533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519463 0.000000 3 H 1.121560 2.170363 0.000000 4 H 1.122572 2.161730 1.802075 0.000000 5 H 2.161745 1.122574 2.890080 2.246148 0.000000 6 H 2.170366 1.121557 2.272241 2.889636 1.802082 7 C 1.520403 2.551219 2.158986 2.157045 3.294787 8 C 2.479643 2.860557 3.425045 2.881842 3.362845 9 H 2.169796 3.493962 2.574002 2.387035 4.096680 10 H 2.168708 2.950291 2.394897 3.074306 3.919740 11 H 3.377527 3.908566 4.292767 3.555469 4.284453 12 C 2.860711 2.479528 3.843618 3.363640 2.881260 13 C 2.551172 1.520400 3.306949 3.295202 2.157026 14 H 3.908765 3.377378 4.920852 4.285417 3.554840 15 H 3.494020 2.169806 4.223581 4.097306 2.387298 16 H 2.949847 2.168721 3.422506 3.919661 3.074405 6 7 8 9 10 6 H 0.000000 7 C 3.307439 0.000000 8 C 3.843786 1.485760 0.000000 9 H 4.223984 1.120800 2.157301 0.000000 10 H 3.423637 1.125365 2.130591 1.809557 0.000000 11 H 4.920978 2.222894 1.097204 2.413867 2.855673 12 C 3.425075 2.430356 1.339211 3.356219 2.839842 13 C 2.159011 2.762145 2.430335 3.858730 2.921912 14 H 4.292660 3.460820 2.148301 4.289512 3.854889 15 H 2.573718 3.858755 3.356218 4.935912 4.033313 16 H 2.395238 2.921735 2.839813 4.033158 2.632235 11 12 13 14 15 11 H 0.000000 12 C 2.148296 0.000000 13 C 3.460803 1.485763 0.000000 14 H 2.547270 1.097202 2.222909 0.000000 15 H 4.289513 2.157314 1.120798 2.413893 0.000000 16 H 3.854906 2.130632 1.125360 2.855797 1.809563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064460 4.6750979 2.6617860 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947016037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000072 0.000000 -0.000235 Rot= 1.000000 0.000001 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106240988505E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143298 0.000061056 0.000495396 2 6 -0.000144009 -0.000062146 0.000496905 3 1 0.000079890 -0.000024948 0.000081669 4 1 -0.000111314 -0.000033416 0.000135604 5 1 -0.000111823 0.000032761 0.000136140 6 1 0.000080028 0.000025595 0.000081930 7 6 -0.000042710 0.000854804 -0.001004675 8 6 0.000235033 0.000090307 0.000659757 9 1 -0.000017245 -0.000235228 -0.000235404 10 1 -0.000015566 0.000322334 -0.000329844 11 1 0.000013593 -0.000066764 0.000197412 12 6 0.000234960 -0.000088694 0.000658623 13 6 -0.000038663 -0.000855102 -0.001005227 14 1 0.000013339 0.000066770 0.000197115 15 1 -0.000018364 0.000235153 -0.000235505 16 1 -0.000013850 -0.000322481 -0.000329897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005227 RMS 0.000349060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081899056 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.47224 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233818 0.756640 -0.088933 2 6 0 -1.230132 -0.762460 -0.089351 3 1 0 -2.041008 1.129289 0.595222 4 1 0 -1.491144 1.117667 -1.120466 5 1 0 -1.485076 -1.124186 -1.121232 6 1 0 -2.035897 -1.139403 0.594129 7 6 0 0.083682 1.390076 0.326932 8 6 0 1.243143 0.672317 -0.261095 9 1 0 0.089557 2.469945 0.025266 10 1 0 0.173668 1.355873 1.448225 11 1 0 2.064155 1.275098 -0.670111 12 6 0 1.246328 -0.666460 -0.261054 13 6 0 0.090219 -1.389654 0.326920 14 1 0 2.070194 -1.265362 -0.670026 15 1 0 0.101252 -2.469522 0.025406 16 1 0 0.179814 -1.354852 1.448222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519105 0.000000 3 H 1.121825 2.169072 0.000000 4 H 1.122772 2.160140 1.801686 0.000000 5 H 2.160156 1.122773 2.886767 2.241861 0.000000 6 H 2.169074 1.121823 2.268698 2.886339 1.801693 7 C 1.519866 2.555937 2.157383 2.156211 3.298438 8 C 2.484368 2.864467 3.424580 2.900549 3.377934 9 H 2.167897 3.493302 2.580992 2.374863 4.087995 10 H 2.168629 2.970207 2.384061 3.070263 3.937541 11 H 3.388686 3.916792 4.298220 3.587166 4.307797 12 C 2.864606 2.484261 3.842461 3.378677 2.899998 13 C 2.555892 1.519862 3.310466 3.298832 2.156194 14 H 3.916970 3.388547 4.923128 4.308695 3.586567 15 H 3.493366 2.167905 4.226749 4.088603 2.375110 16 H 2.969780 2.168641 3.439566 3.937462 3.070367 6 7 8 9 10 6 H 0.000000 7 C 3.310933 0.000000 8 C 3.842634 1.485026 0.000000 9 H 4.227121 1.121228 2.155047 0.000000 10 H 3.440648 1.125418 2.129037 1.809155 0.000000 11 H 4.923266 2.220267 1.097589 2.410445 2.840389 12 C 3.424619 2.434506 1.338781 3.355165 2.856933 13 C 2.157404 2.779738 2.434485 3.871369 2.966851 14 H 4.298132 3.462876 2.146122 4.284725 3.867127 15 H 2.580711 3.871398 3.355167 4.939480 4.082071 16 H 2.384380 2.966675 2.856894 4.081913 2.710732 11 12 13 14 15 11 H 0.000000 12 C 2.146117 0.000000 13 C 3.462860 1.485029 0.000000 14 H 2.540467 1.097587 2.220282 0.000000 15 H 4.284729 2.155061 1.121226 2.410468 0.000000 16 H 3.867132 2.129075 1.125414 2.840514 1.809162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925535 4.6752147 2.6449269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3973396022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000070 0.000000 -0.000280 Rot= 1.000000 0.000001 -0.000163 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108214765430E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.68D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.40D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.68D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064277 0.000070723 0.000321830 2 6 -0.000064483 -0.000071310 0.000322611 3 1 0.000066994 -0.000019780 0.000040210 4 1 -0.000061821 -0.000027030 0.000113493 5 1 -0.000062129 0.000026696 0.000113897 6 1 0.000067127 0.000020277 0.000040291 7 6 -0.000011696 0.000574048 -0.000614270 8 6 0.000119785 0.000098725 0.000442185 9 1 -0.000008522 -0.000252435 -0.000123628 10 1 -0.000018880 0.000213716 -0.000319667 11 1 -0.000022693 -0.000054967 0.000139776 12 6 0.000120015 -0.000097880 0.000441639 13 6 -0.000009055 -0.000574166 -0.000614541 14 1 -0.000022883 0.000054803 0.000139613 15 1 -0.000009738 0.000252453 -0.000123689 16 1 -0.000017744 -0.000213875 -0.000319750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614541 RMS 0.000233983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124476394 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.72169 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235572 0.756477 -0.083147 2 6 0 -1.231895 -0.762307 -0.083554 3 1 0 -2.035350 1.127577 0.610891 4 1 0 -1.508495 1.115489 -1.111592 5 1 0 -1.502469 -1.122107 -1.112345 6 1 0 -2.030252 -1.137650 0.609834 7 6 0 0.082801 1.398680 0.314285 8 6 0 1.245901 0.672115 -0.253627 9 1 0 0.086958 2.470708 -0.015594 10 1 0 0.174057 1.395367 1.436046 11 1 0 2.076366 1.271835 -0.648848 12 6 0 1.249082 -0.666244 -0.253595 13 6 0 0.089380 -1.398262 0.314269 14 1 0 2.082382 -1.262037 -0.648781 15 1 0 0.098661 -2.470302 -0.015460 16 1 0 0.180402 -1.394345 1.436044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518789 0.000000 3 H 1.122074 2.167823 0.000000 4 H 1.122976 2.158585 1.801297 0.000000 5 H 2.158602 1.122977 2.883502 2.237605 0.000000 6 H 2.167824 1.122071 2.265233 2.883085 1.801305 7 C 1.519369 2.560579 2.155930 2.155352 3.301926 8 C 2.488752 2.868094 3.423660 2.918798 3.392664 9 H 2.166157 3.492331 2.588567 2.362901 4.078904 10 H 2.168683 2.990225 2.373620 3.065905 3.955087 11 H 3.399198 3.924523 4.302785 3.617984 4.330571 12 C 2.868221 2.488652 3.840914 3.393370 2.918269 13 C 2.560535 1.519365 3.313959 3.302307 2.155335 14 H 3.924686 3.399065 4.924708 4.331423 3.617406 15 H 3.492401 2.166163 4.229782 4.079504 2.363134 16 H 2.989810 2.168694 3.456953 3.955008 3.066016 6 7 8 9 10 6 H 0.000000 7 C 3.314410 0.000000 8 C 3.841093 1.484325 0.000000 9 H 4.230129 1.121642 2.152845 0.000000 10 H 3.458003 1.125472 2.127660 1.808647 0.000000 11 H 4.924857 2.217660 1.097969 2.407499 2.825035 12 C 3.423706 2.438567 1.338363 3.353750 2.874162 13 C 2.155949 2.796950 2.438547 3.883007 3.011631 14 H 4.302714 3.464857 2.144013 4.279723 3.879434 15 H 2.588286 3.883041 3.353755 4.941024 4.129886 16 H 2.373922 3.011455 2.874114 4.129724 2.789720 11 12 13 14 15 11 H 0.000000 12 C 2.144008 0.000000 13 C 3.464841 1.484328 0.000000 14 H 2.533879 1.097967 2.217675 0.000000 15 H 4.279730 2.152859 1.121640 2.407520 0.000000 16 H 3.879429 2.127695 1.125468 2.825160 1.808654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785581 4.6758931 2.6287823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3037125040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000070 0.000000 -0.000310 Rot= 1.000000 0.000001 -0.000164 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109402418852E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.31D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.64D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.32D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007832 0.000078019 0.000172364 2 6 -0.000007650 -0.000078215 0.000172471 3 1 0.000055787 -0.000015761 0.000005179 4 1 -0.000021173 -0.000021594 0.000094759 5 1 -0.000021323 0.000021505 0.000094968 6 1 0.000055845 0.000016106 0.000005142 7 6 0.000013541 0.000337131 -0.000283225 8 6 0.000033756 0.000106178 0.000252748 9 1 -0.000001458 -0.000262246 -0.000026464 10 1 -0.000021479 0.000116176 -0.000306495 11 1 -0.000051740 -0.000045624 0.000091147 12 6 0.000034175 -0.000105900 0.000252585 13 6 0.000015023 -0.000337041 -0.000283249 14 1 -0.000051893 0.000045326 0.000091076 15 1 -0.000002723 0.000262258 -0.000026492 16 1 -0.000020856 -0.000116316 -0.000306514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337131 RMS 0.000145765 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 = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210093211 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.97116 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237218 0.756332 -0.077310 2 6 0 -1.233540 -0.762171 -0.077736 3 1 0 -2.029376 1.125880 0.626606 4 1 0 -1.525732 1.113377 -1.102401 5 1 0 -1.519678 -1.120057 -1.103199 6 1 0 -2.024314 -1.135949 0.625497 7 6 0 0.081933 1.407024 0.301546 8 6 0 1.248534 0.671917 -0.246077 9 1 0 0.084493 2.470401 -0.056503 10 1 0 0.174357 1.434855 1.422935 11 1 0 2.088067 1.268697 -0.627380 12 6 0 1.251713 -0.666035 -0.246043 13 6 0 0.088551 -1.406608 0.301540 14 1 0 2.094065 -1.258849 -0.627310 15 1 0 0.096200 -2.470015 -0.056338 16 1 0 0.180878 -1.433803 1.422947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518508 0.000000 3 H 1.122308 2.166607 0.000000 4 H 1.123180 2.157080 1.800909 0.000000 5 H 2.157098 1.123179 2.880321 2.233443 0.000000 6 H 2.166607 1.122305 2.261835 2.879875 1.800916 7 C 1.518912 2.565099 2.154607 2.154503 3.305240 8 C 2.492904 2.871522 3.422331 2.936789 3.407172 9 H 2.164575 3.491015 2.596694 2.351222 4.069439 10 H 2.168795 3.010168 2.363482 3.061204 3.972240 11 H 3.409196 3.931871 4.306531 3.648193 4.352973 12 C 2.871650 2.492800 3.839012 3.407910 2.936232 13 C 2.565054 1.518906 3.317345 3.305644 2.154484 14 H 3.932036 3.409059 4.925648 4.353861 3.647585 15 H 3.491098 2.164579 4.232605 4.070087 2.351460 16 H 3.009727 2.168806 3.474386 3.972156 3.061330 6 7 8 9 10 6 H 0.000000 7 C 3.317821 0.000000 8 C 3.839212 1.483655 0.000000 9 H 4.232961 1.122041 2.150692 0.000000 10 H 3.475500 1.125535 2.126389 1.808085 0.000000 11 H 4.925820 2.215087 1.098342 2.405057 2.809570 12 C 3.422390 2.442502 1.337956 3.351949 2.891353 13 C 2.154624 2.813640 2.442480 3.893509 3.055945 14 H 4.306469 3.466747 2.141990 4.274519 3.891636 15 H 2.596385 3.893549 3.351956 4.940431 4.176406 16 H 2.363793 3.055753 2.891295 4.176227 2.868665 11 12 13 14 15 11 H 0.000000 12 C 2.141984 0.000000 13 C 3.466730 1.483658 0.000000 14 H 2.527554 1.098340 2.215103 0.000000 15 H 4.274528 2.150707 1.122039 2.405077 0.000000 16 H 3.891622 2.126425 1.125530 2.809707 1.808091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768493 4.6647914 2.6133221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139325847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 -0.000167 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916752129E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033747 0.000083800 0.000042373 2 6 0.000034272 -0.000083297 0.000041816 3 1 0.000046012 -0.000012684 -0.000025293 4 1 0.000013154 -0.000017163 0.000078789 5 1 0.000013023 0.000017151 0.000078365 6 1 0.000045645 0.000012772 -0.000025166 7 6 0.000034318 0.000141314 0.000001239 8 6 -0.000032655 0.000112793 0.000086410 9 1 0.000004197 -0.000266094 0.000058153 10 1 -0.000023397 0.000030005 -0.000290660 11 1 -0.000075468 -0.000038349 0.000049156 12 6 -0.000032056 -0.000112918 0.000086435 13 6 0.000035070 -0.000140878 0.000001337 14 1 -0.000075635 0.000037982 0.000049171 15 1 0.000002947 0.000265679 0.000058037 16 1 -0.000023174 -0.000030112 -0.000290162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290660 RMS 0.000098163 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 = 0.000000431 at pt 152 Maximum DWI gradient std dev = 0.447222377 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 6.22067 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000843 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499750 0.681179 -0.254113 2 6 0 -1.496055 -0.687943 -0.254776 3 1 0 -2.019117 1.239645 0.539068 4 1 0 -1.318891 1.242172 -1.182619 5 1 0 -1.311909 -1.246973 -1.183806 6 1 0 -2.012962 -1.249904 0.537548 7 6 0 0.370232 1.419610 0.520308 8 6 0 1.225213 0.706483 -0.280696 9 1 0 0.243470 2.501327 0.376415 10 1 0 0.046412 1.043197 1.502871 11 1 0 1.807432 1.224154 -1.060221 12 6 0 1.228721 -0.700894 -0.280495 13 6 0 0.376981 -1.417968 0.520424 14 1 0 1.813798 -1.215908 -1.059636 15 1 0 0.255864 -2.500408 0.377067 16 1 0 0.050933 -1.042864 1.502752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369127 0.000000 3 H 1.100346 2.149273 0.000000 4 H 1.099794 2.148865 1.858636 0.000000 5 H 2.148810 1.099783 3.106719 2.489155 0.000000 6 H 2.149231 1.100350 2.489557 3.106630 1.858640 7 C 2.154493 2.919856 2.396190 2.405115 3.583890 8 C 2.725210 3.057841 3.388503 2.751889 3.326948 9 H 2.597946 3.687247 2.595689 2.541069 4.347787 10 H 2.368263 2.909531 2.287776 3.019188 3.782611 11 H 3.447040 3.901010 4.147342 3.128770 3.981461 12 C 3.058656 2.724928 3.871153 3.328612 2.751177 13 C 2.920351 2.154562 3.578344 3.585064 2.405409 14 H 3.902231 3.446980 4.824606 3.983844 3.128326 15 H 3.688233 2.598745 4.380614 4.349641 2.542703 16 H 2.909213 2.368131 3.228567 3.782727 3.019370 6 7 8 9 10 6 H 0.000000 7 C 3.578577 0.000000 8 C 3.870755 1.371550 0.000000 9 H 4.380546 1.098584 2.148739 0.000000 10 H 3.229734 1.100898 2.164268 1.853073 0.000000 11 H 4.823820 2.145185 1.102099 2.478119 3.115024 12 C 3.388084 2.423804 1.407381 3.414158 2.760453 13 C 2.395907 2.837586 2.423753 3.924212 2.670545 14 H 4.146835 3.395005 2.156099 4.283224 3.846251 15 H 2.595590 3.924301 3.414152 5.001751 3.724035 16 H 2.287827 2.670379 2.760404 3.723842 2.086065 11 12 13 14 15 11 H 0.000000 12 C 2.156081 0.000000 13 C 3.394913 1.371542 0.000000 14 H 2.440069 1.102096 2.145194 0.000000 15 H 4.283167 2.148741 1.098588 2.478147 0.000000 16 H 3.846230 2.164278 1.100899 3.115039 1.852997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3626444 3.8228428 2.4375215 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0966453423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.001253 -0.000002 -0.003344 Rot= 0.999997 -0.000005 0.002377 -0.000001 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110705938921 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.74D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.63D-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 -0.010455988 -0.002910893 -0.004196492 2 6 -0.010535039 0.002847521 -0.004206003 3 1 0.000633647 0.000027960 0.000055414 4 1 0.000539790 0.000021090 0.000424189 5 1 0.000540868 -0.000027314 0.000421110 6 1 0.000645389 -0.000030982 0.000061524 7 6 0.010441567 0.003599012 0.003646053 8 6 -0.000562099 0.002695064 0.000881339 9 1 0.000360058 0.000177912 0.000223418 10 1 -0.000614117 -0.000074364 -0.000724526 11 1 -0.000315989 -0.000178881 -0.000309709 12 6 -0.000556807 -0.002681239 0.000880437 13 6 0.010476870 -0.003551698 0.003678160 14 1 -0.000321411 0.000177273 -0.000314680 15 1 0.000338072 -0.000166016 0.000202951 16 1 -0.000614812 0.000075555 -0.000723184 ------------------------------------------------------------------- Cartesian Forces: Max 0.010535039 RMS 0.003429188 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 = 0.000018531 at pt 1 Maximum DWI gradient std dev = 0.028638860 at pt 28 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.24940 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515810 0.675812 -0.260525 2 6 0 -1.512223 -0.682685 -0.261199 3 1 0 -2.010123 1.242301 0.542517 4 1 0 -1.308885 1.244729 -1.178409 5 1 0 -1.301946 -1.249564 -1.179579 6 1 0 -2.003853 -1.252581 0.541084 7 6 0 0.386635 1.425110 0.525365 8 6 0 1.224148 0.710825 -0.279107 9 1 0 0.250846 2.505294 0.380614 10 1 0 0.034180 1.040423 1.494368 11 1 0 1.802415 1.221463 -1.066349 12 6 0 1.227658 -0.705220 -0.278913 13 6 0 0.393426 -1.423376 0.525513 14 1 0 1.808666 -1.213224 -1.065840 15 1 0 0.262960 -2.504250 0.381025 16 1 0 0.038730 -1.040147 1.494273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358502 0.000000 3 H 1.100059 2.144629 0.000000 4 H 1.099544 2.144188 1.858313 0.000000 5 H 2.144172 1.099541 3.110711 2.494303 0.000000 6 H 2.144636 1.100063 2.494890 3.110658 1.858323 7 C 2.190518 2.944001 2.403781 2.410430 3.593330 8 C 2.740245 3.070817 3.379059 2.740447 3.321915 9 H 2.622811 3.699127 2.594869 2.540146 4.352508 10 H 2.369612 2.905595 2.264057 2.998217 3.765537 11 H 3.457991 3.906516 4.138155 3.113403 3.969364 12 C 3.071515 2.740030 3.866628 3.323468 2.739781 13 C 2.944424 2.190671 3.589314 3.594440 2.410774 14 H 3.907574 3.457922 4.816593 3.971565 3.112902 15 H 3.699785 2.623324 4.385161 4.354007 2.541388 16 H 2.905241 2.369581 3.211419 3.765628 2.998458 6 7 8 9 10 6 H 0.000000 7 C 3.589528 0.000000 8 C 3.866222 1.363380 0.000000 9 H 4.385321 1.098267 2.145383 0.000000 10 H 3.212507 1.100534 2.160989 1.852900 0.000000 11 H 4.815850 2.139966 1.102222 2.479776 3.117162 12 C 3.378559 2.427444 1.416049 3.420020 2.759743 13 C 2.403407 2.848494 2.427412 3.933926 2.671713 14 H 4.137518 3.393363 2.159300 4.283271 3.844788 15 H 2.594366 3.933955 3.419995 5.009559 3.722443 16 H 2.264033 2.671575 2.759710 3.722282 2.080575 11 12 13 14 15 11 H 0.000000 12 C 2.159284 0.000000 13 C 3.393295 1.363375 0.000000 14 H 2.434696 1.102222 2.139970 0.000000 15 H 4.283195 2.145384 1.098265 2.479793 0.000000 16 H 3.844769 2.160998 1.100532 3.117180 1.852889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3438036 3.7827937 2.4180520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9501179361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000365 0.000000 -0.000121 Rot= 1.000000 -0.000001 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108377368990 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.83D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.37D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.62D-08 Max=7.44D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.46D-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 -0.016585486 -0.004034939 -0.006610541 2 6 -0.016626508 0.003940681 -0.006612220 3 1 0.000734291 0.000120576 0.000127293 4 1 0.000729808 0.000097224 0.000479868 5 1 0.000725080 -0.000095276 0.000480229 6 1 0.000738530 -0.000116382 0.000128229 7 6 0.016262711 0.005938161 0.005805951 8 6 -0.000576844 0.003602813 0.001177114 9 1 0.000745377 0.000373842 0.000421326 10 1 -0.000875499 -0.000108408 -0.000907827 11 1 -0.000425880 -0.000256863 -0.000491868 12 6 -0.000570009 -0.003597939 0.001172592 13 6 0.016286638 -0.005854686 0.005812635 14 1 -0.000430472 0.000255566 -0.000493907 15 1 0.000741726 -0.000367417 0.000417140 16 1 -0.000873462 0.000103045 -0.000906016 ------------------------------------------------------------------- Cartesian Forces: Max 0.016626508 RMS 0.005353064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017152 at pt 19 Maximum DWI gradient std dev = 0.020595895 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.49872 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532395 0.671647 -0.267097 2 6 0 -1.528840 -0.678610 -0.267772 3 1 0 -2.003490 1.244672 0.544878 4 1 0 -1.300798 1.246932 -1.174809 5 1 0 -1.293903 -1.251742 -1.175983 6 1 0 -1.997182 -1.254926 0.543468 7 6 0 0.402930 1.431090 0.530957 8 6 0 1.223592 0.714414 -0.277916 9 1 0 0.261040 2.510199 0.386065 10 1 0 0.023829 1.038750 1.486381 11 1 0 1.797958 1.218693 -1.072279 12 6 0 1.227110 -0.708805 -0.277725 13 6 0 0.409743 -1.429273 0.531109 14 1 0 1.804167 -1.210470 -1.071792 15 1 0 0.273136 -2.509092 0.386445 16 1 0 0.028398 -1.038537 1.486296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350262 0.000000 3 H 1.099814 2.141193 0.000000 4 H 1.099333 2.140662 1.857715 0.000000 5 H 2.140650 1.099329 3.113994 2.498685 0.000000 6 H 2.141197 1.099815 2.499606 3.113956 1.857720 7 C 2.226910 2.969939 2.413671 2.417900 3.604230 8 C 2.756341 3.084883 3.372273 2.731399 3.318144 9 H 2.650152 3.714792 2.599015 2.543916 4.360051 10 H 2.373032 2.904679 2.244739 2.979918 3.751127 11 H 3.469701 3.913384 4.131208 3.100580 3.958965 12 C 3.085552 2.756134 3.863874 3.319636 2.730779 13 C 2.970336 2.227063 3.601925 3.605299 2.418282 14 H 3.914403 3.469620 4.810364 3.961092 3.100096 15 H 3.715395 2.650619 4.393048 4.361479 2.545136 16 H 2.904340 2.373034 3.198105 3.751215 2.980212 6 7 8 9 10 6 H 0.000000 7 C 3.602135 0.000000 8 C 3.863465 1.356976 0.000000 9 H 4.393235 1.098000 2.142947 0.000000 10 H 3.199143 1.100220 2.158094 1.852600 0.000000 11 H 4.809627 2.135785 1.102363 2.481304 3.118758 12 C 3.371745 2.431540 1.423223 3.425770 2.759331 13 C 2.413263 2.860371 2.431515 3.944945 2.674436 14 H 4.130533 3.392655 2.161593 4.283686 3.843546 15 H 2.598448 3.944967 3.425745 5.019306 3.722794 16 H 2.244710 2.674323 2.759306 3.722655 2.077292 11 12 13 14 15 11 H 0.000000 12 C 2.161580 0.000000 13 C 3.392597 1.356973 0.000000 14 H 2.429171 1.102363 2.135787 0.000000 15 H 4.283612 2.142947 1.097997 2.481316 0.000000 16 H 3.843531 2.158102 1.100218 3.118771 1.852593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3220794 3.7392276 2.3966605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7683487049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000410 0.000001 -0.000106 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105392136920 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.73D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.75D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019231747 -0.003446477 -0.007619507 2 6 -0.019259695 0.003343992 -0.007620536 3 1 0.000527334 0.000134273 0.000060031 4 1 0.000607098 0.000103610 0.000421035 5 1 0.000602700 -0.000102264 0.000420134 6 1 0.000530563 -0.000131947 0.000061934 7 6 0.018304089 0.007168316 0.006976845 8 6 -0.000165777 0.003360402 0.000966766 9 1 0.001161280 0.000530850 0.000613346 10 1 -0.000797939 -0.000019804 -0.000885348 11 1 -0.000404200 -0.000284868 -0.000531207 12 6 -0.000160189 -0.003355325 0.000961951 13 6 0.018329497 -0.007074815 0.006980426 14 1 -0.000407940 0.000283330 -0.000532998 15 1 0.001160951 -0.000524234 0.000611220 16 1 -0.000796025 0.000014960 -0.000884093 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259695 RMS 0.006096287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012541 at pt 45 Maximum DWI gradient std dev = 0.012452501 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.74804 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549346 0.668618 -0.273772 2 6 0 -1.545813 -0.675670 -0.274448 3 1 0 -1.999991 1.246686 0.545868 4 1 0 -1.295315 1.248749 -1.172107 5 1 0 -1.288460 -1.253543 -1.173288 6 1 0 -1.993649 -1.256928 0.544477 7 6 0 0.419026 1.437436 0.536955 8 6 0 1.223512 0.717282 -0.277082 9 1 0 0.274832 2.516153 0.393060 10 1 0 0.015848 1.038473 1.479358 11 1 0 1.794296 1.215910 -1.077790 12 6 0 1.227034 -0.711669 -0.276896 13 6 0 0.425859 -1.435537 0.537110 14 1 0 1.800470 -1.207702 -1.077320 15 1 0 0.286934 -2.514971 0.393425 16 1 0 0.020435 -1.038308 1.479280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344293 0.000000 3 H 1.099569 2.138843 0.000000 4 H 1.099131 2.138208 1.856881 0.000000 5 H 2.138199 1.099127 3.116556 2.502302 0.000000 6 H 2.138847 1.099571 2.503623 3.116529 1.856884 7 C 2.263371 2.997363 2.426542 2.428057 3.616879 8 C 2.773287 3.099917 3.368751 2.725439 3.316224 9 H 2.680611 3.734710 2.609543 2.553708 4.371263 10 H 2.379094 2.907388 2.231224 2.965405 3.740466 11 H 3.482228 3.921704 4.127205 3.091224 3.951039 12 C 3.100563 2.773082 3.863390 3.317663 2.724860 13 C 2.997738 2.263519 3.616510 3.617908 2.428472 14 H 3.922695 3.482136 4.806481 3.953103 3.090761 15 H 3.735280 2.681053 4.404921 4.372641 2.554928 16 H 2.907060 2.379118 3.189761 3.740545 2.965746 6 7 8 9 10 6 H 0.000000 7 C 3.616719 0.000000 8 C 3.862977 1.352212 0.000000 9 H 4.405120 1.097783 2.141266 0.000000 10 H 3.190760 1.099930 2.155620 1.852203 0.000000 11 H 4.805747 2.132567 1.102523 2.482499 3.119834 12 C 3.368199 2.435957 1.428955 3.431380 2.759419 13 C 2.426103 2.872982 2.435937 3.957198 2.678930 14 H 4.126499 3.392791 2.163059 4.284471 3.842757 15 H 2.608937 3.957218 3.431358 5.031139 3.725547 16 H 2.231185 2.678836 2.759402 3.725424 2.076786 11 12 13 14 15 11 H 0.000000 12 C 2.163048 0.000000 13 C 3.392741 1.352210 0.000000 14 H 2.423621 1.102523 2.132569 0.000000 15 H 4.284400 2.141265 1.097781 2.482505 0.000000 16 H 3.842745 2.155627 1.099929 3.119843 1.852198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2978893 3.6924637 2.3735462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5506526981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000453 0.000001 -0.000079 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102239166443 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.41D-08 Max=2.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=5.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019509686 -0.002426465 -0.007678712 2 6 -0.019527370 0.002324536 -0.007679160 3 1 0.000191745 0.000120191 -0.000049837 4 1 0.000344214 0.000084672 0.000299748 5 1 0.000340249 -0.000084202 0.000298678 6 1 0.000194616 -0.000119427 -0.000048368 7 6 0.018068975 0.007421272 0.007238874 8 6 0.000272625 0.002666262 0.000660800 9 1 0.001518698 0.000629249 0.000760650 10 1 -0.000572748 0.000107274 -0.000743087 11 1 -0.000318564 -0.000278143 -0.000485991 12 6 0.000275446 -0.002660572 0.000655887 13 6 0.018094160 -0.007329465 0.007240410 14 1 -0.000321802 0.000276907 -0.000487453 15 1 0.001520128 -0.000621312 0.000759699 16 1 -0.000570684 -0.000110778 -0.000742139 ------------------------------------------------------------------- Cartesian Forces: Max 0.019527370 RMS 0.006095739 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= -0.0027947636 Current lowest Hessian eigenvalue = 0.0001582468 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007663 at pt 34 Maximum DWI gradient std dev = 0.009335365 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99736 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566493 0.666490 -0.280471 2 6 0 -1.562974 -0.673631 -0.281147 3 1 0 -1.999881 1.248359 0.545449 4 1 0 -1.292705 1.250198 -1.170422 5 1 0 -1.285887 -1.254988 -1.171611 6 1 0 -1.993510 -1.258605 0.544074 7 6 0 0.434855 1.443944 0.543166 8 6 0 1.223816 0.719525 -0.276511 9 1 0 0.292441 2.523043 0.401601 10 1 0 0.010298 1.039647 1.473516 11 1 0 1.791529 1.213172 -1.082716 12 6 0 1.227340 -0.713907 -0.276329 13 6 0 0.441710 -1.441965 0.543322 14 1 0 1.797672 -1.204974 -1.082261 15 1 0 0.304562 -2.521770 0.401959 16 1 0 0.014906 -1.039516 1.473444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340126 0.000000 3 H 1.099336 2.137334 0.000000 4 H 1.098949 2.136580 1.855886 0.000000 5 H 2.136574 1.098945 3.118466 2.505196 0.000000 6 H 2.137337 1.099338 2.506973 3.118448 1.855888 7 C 2.299610 3.025713 2.442580 2.440980 3.631205 8 C 2.790815 3.115623 3.368606 2.722787 3.316401 9 H 2.714340 3.758648 2.626833 2.569839 4.386301 10 H 2.387883 2.913649 2.223891 2.955090 3.733918 11 H 3.495536 3.931315 4.126373 3.085703 3.945910 12 C 3.116250 2.790609 3.865329 3.317791 2.722244 13 C 3.026069 2.299749 3.633073 3.632197 2.441424 14 H 3.932283 3.495433 4.805174 3.947921 3.085259 15 H 3.759197 2.714764 4.420964 4.387641 2.571068 16 H 2.913331 2.387921 3.186678 3.733988 2.955471 6 7 8 9 10 6 H 0.000000 7 C 3.633281 0.000000 8 C 3.864912 1.348745 0.000000 9 H 4.421169 1.097623 2.140087 0.000000 10 H 3.187644 1.099662 2.153531 1.851775 0.000000 11 H 4.804441 2.130097 1.102702 2.483188 3.120452 12 C 3.368031 2.440477 1.433436 3.436782 2.760091 13 C 2.442114 2.885917 2.440462 3.970346 2.685102 14 H 4.125640 3.393531 2.163849 4.285520 3.842529 15 H 2.626199 3.970366 3.436763 5.044827 3.730753 16 H 2.223840 2.685023 2.760078 3.730643 2.079168 11 12 13 14 15 11 H 0.000000 12 C 2.163839 0.000000 13 C 3.393488 1.348744 0.000000 14 H 2.418154 1.102702 2.130098 0.000000 15 H 4.285454 2.140085 1.097621 2.483191 0.000000 16 H 3.842518 2.153538 1.099661 3.120458 1.851772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2722466 3.6433155 2.3491850 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3028614185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000489 0.000001 -0.000043 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991938923775E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.98D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018412962 -0.001547648 -0.007183602 2 6 -0.018424056 0.001452487 -0.007183759 3 1 -0.000138305 0.000096621 -0.000152617 4 1 0.000064249 0.000059452 0.000169101 5 1 0.000060884 -0.000060075 0.000168021 6 1 -0.000135841 -0.000097479 -0.000151482 7 6 0.016672951 0.007006473 0.006861179 8 6 0.000583939 0.001942206 0.000424696 9 1 0.001766930 0.000660402 0.000846719 10 1 -0.000331344 0.000222916 -0.000564654 11 1 -0.000212147 -0.000251714 -0.000398151 12 6 0.000584118 -0.001936101 0.000419845 13 6 0.016696634 -0.006922036 0.006861632 14 1 -0.000214965 0.000250933 -0.000399396 15 1 0.001769073 -0.000651433 0.000846385 16 1 -0.000329158 -0.000225003 -0.000563919 ------------------------------------------------------------------- Cartesian Forces: Max 0.018424056 RMS 0.005687883 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 = 0.000004246 at pt 34 Maximum DWI gradient std dev = 0.007201479 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.24670 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583696 0.665009 -0.287119 2 6 0 -1.580188 -0.672239 -0.287795 3 1 0 -2.003087 1.249718 0.543722 4 1 0 -1.292952 1.251318 -1.169755 5 1 0 -1.286167 -1.256116 -1.170954 6 1 0 -1.996689 -1.259983 0.542360 7 6 0 0.450383 1.450427 0.549409 8 6 0 1.224417 0.721258 -0.276106 9 1 0 0.313751 2.530645 0.411535 10 1 0 0.006946 1.042192 1.468876 11 1 0 1.789738 1.210525 -1.086915 12 6 0 1.227941 -0.715634 -0.275929 13 6 0 0.457260 -1.448369 0.549566 14 1 0 1.795851 -1.202334 -1.086474 15 1 0 0.325899 -2.529264 0.411891 16 1 0 0.011578 -1.042083 1.468809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337253 0.000000 3 H 1.099122 2.136395 0.000000 4 H 1.098789 2.135516 1.854804 0.000000 5 H 2.135512 1.098786 3.119822 2.507444 0.000000 6 H 2.136397 1.099124 2.509709 3.119810 1.854805 7 C 2.335410 3.054479 2.461672 2.456498 3.647003 8 C 2.808698 3.131738 3.371672 2.723365 3.318704 9 H 2.751185 3.786097 2.650657 2.592035 4.404948 10 H 2.399151 2.923040 2.222433 2.948871 3.731363 11 H 3.509604 3.942055 4.128685 3.084072 3.943676 12 C 3.132348 2.808490 3.869623 3.320049 2.722854 13 C 3.054818 2.335540 3.651440 3.647961 2.456968 14 H 3.943004 3.509491 4.806457 3.945636 3.083645 15 H 3.786628 2.751594 4.440975 4.406255 2.593273 16 H 2.922729 2.399200 3.188575 3.731422 2.949289 6 7 8 9 10 6 H 0.000000 7 C 3.651648 0.000000 8 C 3.869202 1.346214 0.000000 9 H 4.441183 1.097519 2.139169 0.000000 10 H 3.189513 1.099414 2.151790 1.851375 0.000000 11 H 4.805723 2.128141 1.102897 2.483265 3.120698 12 C 3.371076 2.444914 1.436896 3.441900 2.761364 13 C 2.461180 2.898805 2.444902 3.983993 2.692733 14 H 4.127927 3.394634 2.164126 4.286698 3.842902 15 H 2.650002 3.984012 3.441885 5.059924 3.738215 16 H 2.222368 2.692667 2.761355 3.738118 2.084281 11 12 13 14 15 11 H 0.000000 12 C 2.164118 0.000000 13 C 3.394597 1.346214 0.000000 14 H 2.412867 1.102897 2.128141 0.000000 15 H 4.286639 2.139166 1.097518 2.483265 0.000000 16 H 3.842893 2.151795 1.099413 3.120703 1.851373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2461618 3.5926176 2.3240475 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0324924075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000518 0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963916064158E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.87D-06 Max=5.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=6.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.48D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016649806 -0.000950832 -0.006416597 2 6 -0.016657182 0.000865339 -0.006416587 3 1 -0.000392606 0.000072917 -0.000223119 4 1 -0.000163810 0.000037516 0.000058851 5 1 -0.000166583 -0.000039044 0.000057865 6 1 -0.000390568 -0.000075021 -0.000222253 7 6 0.014802531 0.006231231 0.006129983 8 6 0.000760390 0.001349553 0.000284892 9 1 0.001885950 0.000630748 0.000869858 10 1 -0.000140990 0.000303034 -0.000403269 11 1 -0.000108432 -0.000216580 -0.000297923 12 6 0.000758720 -0.001343380 0.000280213 13 6 0.014823830 -0.006156477 0.006129960 14 1 -0.000110884 0.000216270 -0.000299013 15 1 0.001888190 -0.000621273 0.000869838 16 1 -0.000138750 -0.000304002 -0.000402698 ------------------------------------------------------------------- Cartesian Forces: Max 0.016657182 RMS 0.005093100 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 = 0.000002105 at pt 34 Maximum DWI gradient std dev = 0.005664582 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.49605 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600875 0.663960 -0.293660 2 6 0 -1.597375 -0.671278 -0.294336 3 1 0 -2.009277 1.250794 0.540897 4 1 0 -1.295801 1.252162 -1.170010 5 1 0 -1.289048 -1.256980 -1.171219 6 1 0 -2.002854 -1.261093 0.539546 7 6 0 0.465604 1.456747 0.555555 8 6 0 1.225259 0.722590 -0.275793 9 1 0 0.338341 2.538669 0.422596 10 1 0 0.005351 1.045921 1.465280 11 1 0 1.788981 1.208006 -1.090299 12 6 0 1.228782 -0.716960 -0.275620 13 6 0 0.472503 -1.454612 0.555711 14 1 0 1.795065 -1.199816 -1.089872 15 1 0 0.350518 -2.537166 0.422953 16 1 0 0.010010 -1.045824 1.465217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335243 0.000000 3 H 1.098931 2.135799 0.000000 4 H 1.098654 2.134801 1.853713 0.000000 5 H 2.134797 1.098652 3.120737 2.509152 0.000000 6 H 2.135802 1.098934 2.511896 3.120731 1.853713 7 C 2.370657 3.083292 2.483479 2.474263 3.663996 8 C 2.826799 3.148091 3.377604 2.726869 3.322985 9 H 2.790720 3.816379 2.680285 2.619525 4.426691 10 H 2.412411 2.934920 2.226024 2.946232 3.732285 11 H 3.524450 3.953818 4.133933 3.086128 3.944232 12 C 3.148686 2.826588 3.876052 3.324288 2.726387 13 C 3.083615 2.370778 3.671331 3.664920 2.474755 14 H 3.954747 3.524327 4.810189 3.946146 3.085715 15 H 3.816894 2.791116 4.464435 4.427969 2.620770 16 H 2.934614 2.412468 3.194736 3.732332 2.946682 6 7 8 9 10 6 H 0.000000 7 C 3.671539 0.000000 8 C 3.875628 1.344321 0.000000 9 H 4.464646 1.097465 2.138343 0.000000 10 H 3.195651 1.099186 2.150361 1.851045 0.000000 11 H 4.809456 2.126508 1.103101 2.482715 3.120672 12 C 3.376988 2.449141 1.439555 3.446666 2.763199 13 C 2.482963 2.911367 2.449132 3.997751 2.701521 14 H 4.133152 3.395912 2.164036 4.287875 3.843854 15 H 2.679611 3.997770 3.446654 5.075849 3.747546 16 H 2.225945 2.701465 2.763193 3.747459 2.091750 11 12 13 14 15 11 H 0.000000 12 C 2.164028 0.000000 13 C 3.395880 1.344321 0.000000 14 H 2.407830 1.103101 2.126507 0.000000 15 H 4.287822 2.138341 1.097464 2.482712 0.000000 16 H 3.843846 2.150366 1.099186 3.120676 1.851044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2204602 3.5410553 2.2985097 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7468462722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000538 0.000001 0.000038 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938873681332E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.08D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.02D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014668838 -0.000587249 -0.005558961 2 6 -0.014674261 0.000512250 -0.005558891 3 1 -0.000552352 0.000052273 -0.000257135 4 1 -0.000316970 0.000021464 -0.000019498 5 1 -0.000319228 -0.000023583 -0.000020348 6 1 -0.000550729 -0.000055144 -0.000256473 7 6 0.012836349 0.005327754 0.005269289 8 6 0.000850509 0.000912840 0.000215167 9 1 0.001882186 0.000556125 0.000839612 10 1 -0.000018120 0.000343188 -0.000282001 11 1 -0.000018675 -0.000180144 -0.000203939 12 6 0.000847790 -0.000906807 0.000210781 13 6 0.012854882 -0.005263096 0.005269131 14 1 -0.000020800 0.000180252 -0.000204908 15 1 0.001884165 -0.000546704 0.000839726 16 1 -0.000015906 -0.000343420 -0.000281551 ------------------------------------------------------------------- Cartesian Forces: Max 0.014674261 RMS 0.004444912 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 = 0.000000823 at pt 34 Maximum DWI gradient std dev = 0.004649086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.74543 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618015 0.663189 -0.300057 2 6 0 -1.614521 -0.670595 -0.300734 3 1 0 -2.018006 1.251622 0.537226 4 1 0 -1.300872 1.252789 -1.171028 5 1 0 -1.294149 -1.257637 -1.172247 6 1 0 -2.011562 -1.261967 0.535886 7 6 0 0.480540 1.462817 0.561525 8 6 0 1.226330 0.723615 -0.275515 9 1 0 0.365573 2.546808 0.434455 10 1 0 0.005016 1.050587 1.462467 11 1 0 1.789300 1.205630 -1.092839 12 6 0 1.229849 -0.717977 -0.275348 13 6 0 0.487460 -1.460607 0.561682 14 1 0 1.795354 -1.197435 -1.092425 15 1 0 0.377779 -2.545169 0.434815 16 1 0 0.009706 -1.050493 1.462409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333788 0.000000 3 H 1.098768 2.135391 0.000000 4 H 1.098543 2.134289 1.852678 0.000000 5 H 2.134286 1.098541 3.121321 2.510435 0.000000 6 H 2.135394 1.098770 2.513597 3.121319 1.852678 7 C 2.405340 3.111948 2.507574 2.493849 3.681895 8 C 2.845092 3.164631 3.386009 2.732896 3.329008 9 H 2.832340 3.848760 2.714686 2.651245 4.450839 10 H 2.427097 2.948601 2.233631 2.946443 3.735966 11 H 3.540132 3.966566 4.141836 3.091520 3.947359 12 C 3.165210 2.844878 3.884348 3.330271 2.732439 13 C 3.112254 2.405454 3.692444 3.682788 2.494361 14 H 3.967475 3.539998 4.816156 3.949227 3.091120 15 H 3.849258 2.832724 4.490645 4.452088 2.652495 16 H 2.948299 2.427161 3.204264 3.736002 2.946923 6 7 8 9 10 6 H 0.000000 7 C 3.692652 0.000000 8 C 3.883922 1.342855 0.000000 9 H 4.490860 1.097452 2.137520 0.000000 10 H 3.205159 1.098978 2.149209 1.850808 0.000000 11 H 4.815426 2.125069 1.103309 2.481609 3.120464 12 C 3.385375 2.453096 1.441596 3.451031 2.765508 13 C 2.507037 2.923431 2.453090 4.011286 2.711136 14 H 4.141035 3.397238 2.163692 4.288939 3.845307 15 H 2.713996 4.011304 3.451022 5.091991 3.758255 16 H 2.233537 2.711088 2.765503 3.758178 2.101085 11 12 13 14 15 11 H 0.000000 12 C 2.163686 0.000000 13 C 3.397211 1.342855 0.000000 14 H 2.403073 1.103309 2.125068 0.000000 15 H 4.288893 2.137518 1.097452 2.481605 0.000000 16 H 3.845300 2.149212 1.098978 3.120466 1.850806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1957235 3.4890766 2.2728140 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4518012947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000547 0.000001 0.000072 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916930604863E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.42D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012723781 -0.000373980 -0.004715457 2 6 -0.012728139 0.000309126 -0.004715412 3 1 -0.000629307 0.000035404 -0.000261688 4 1 -0.000400477 0.000010724 -0.000066582 5 1 -0.000402308 -0.000013137 -0.000067291 6 1 -0.000628068 -0.000038626 -0.000261180 7 6 0.010963495 0.004434971 0.004415312 8 6 0.000904742 0.000608855 0.000187161 9 1 0.001779036 0.000456087 0.000770880 10 1 0.000048917 0.000349653 -0.000201806 11 1 0.000052656 -0.000146718 -0.000125512 12 6 0.000901590 -0.000602991 0.000183183 13 6 0.010979217 -0.004379857 0.004415177 14 1 0.000050820 0.000147155 -0.000126375 15 1 0.001780574 -0.000447200 0.000771020 16 1 0.000051033 -0.000349467 -0.000201429 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728139 RMS 0.003816705 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 = 0.000000081 at pt 34 Maximum DWI gradient std dev = 0.004177902 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99484 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635155 0.662594 -0.306293 2 6 0 -1.631668 -0.670087 -0.306969 3 1 0 -2.028845 1.252231 0.532948 4 1 0 -1.307770 1.253249 -1.172633 5 1 0 -1.301074 -1.258136 -1.173861 6 1 0 -2.022381 -1.262633 0.531616 7 6 0 0.495224 1.468587 0.567279 8 6 0 1.227663 0.724406 -0.275233 9 1 0 0.394686 2.554775 0.446768 10 1 0 0.005524 1.055930 1.460165 11 1 0 1.790715 1.203395 -1.094558 12 6 0 1.231178 -0.718760 -0.275071 13 6 0 0.502165 -1.466303 0.567435 14 1 0 1.796740 -1.195191 -1.094159 15 1 0 0.406920 -2.552991 0.447130 16 1 0 0.010247 -1.055834 1.460111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332686 0.000000 3 H 1.098630 2.135069 0.000000 4 H 1.098453 2.133895 1.851745 0.000000 5 H 2.133891 1.098451 3.121665 2.511394 0.000000 6 H 2.135073 1.098632 2.514873 3.121666 1.851745 7 C 2.439522 3.140368 2.533557 2.514847 3.700443 8 C 2.863654 3.181414 3.396557 2.741062 3.336543 9 H 2.875362 3.882521 2.752735 2.686036 4.476643 10 H 2.442727 2.963494 2.244309 2.948780 3.741683 11 H 3.556742 3.980319 4.152132 3.099869 3.952794 12 C 3.181977 2.863437 3.894284 3.337767 2.740629 13 C 3.140660 2.439629 3.714516 3.701306 2.515377 14 H 3.981206 3.556597 4.824153 3.954617 3.099479 15 H 3.883002 2.875732 4.518853 4.477863 2.687286 16 H 2.963195 2.442797 3.216316 3.741707 2.949288 6 7 8 9 10 6 H 0.000000 7 C 3.714724 0.000000 8 C 3.893856 1.341677 0.000000 9 H 4.519073 1.097468 2.136676 0.000000 10 H 3.217194 1.098789 2.148287 1.850665 0.000000 11 H 4.823426 2.123752 1.103518 2.480082 3.120138 12 C 3.395908 2.456760 1.443171 3.454968 2.768175 13 C 2.533002 2.934899 2.456755 4.024324 2.721264 14 H 4.151311 3.398534 2.163179 4.289808 3.847151 15 H 2.752030 4.024341 3.454961 5.107781 3.769836 16 H 2.244203 2.721223 2.768171 3.769769 2.111769 11 12 13 14 15 11 H 0.000000 12 C 2.163174 0.000000 13 C 3.398510 1.341677 0.000000 14 H 2.398594 1.103518 2.123752 0.000000 15 H 4.289770 2.136674 1.097467 2.480079 0.000000 16 H 3.847143 2.148289 1.098789 3.120139 1.850664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723312 3.4368879 2.2470762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1514246195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000542 0.000001 0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897979745956E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010939200 -0.000247534 -0.003938887 2 6 -0.010942872 0.000191914 -0.003938918 3 1 -0.000646784 0.000022308 -0.000247201 4 1 -0.000431590 0.000003848 -0.000088924 5 1 -0.000433071 -0.000006330 -0.000089506 6 1 -0.000645884 -0.000025587 -0.000246815 7 6 0.009263902 0.003617948 0.003632703 8 6 0.000957720 0.000404498 0.000183623 9 1 0.001607098 0.000348933 0.000678853 10 1 0.000080557 0.000332294 -0.000152570 11 1 0.000104781 -0.000118161 -0.000065553 12 6 0.000954532 -0.000398703 0.000180135 13 6 0.009276945 -0.003571436 0.003632646 14 1 0.000103200 0.000118827 -0.000066317 15 1 0.001608147 -0.000340922 0.000678960 16 1 0.000082518 -0.000331897 -0.000152229 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942872 RMS 0.003243238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004260654 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24427 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652378 0.662114 -0.312355 2 6 0 -1.648898 -0.669695 -0.313032 3 1 0 -2.041459 1.252652 0.528254 4 1 0 -1.316161 1.253583 -1.174656 5 1 0 -1.309491 -1.258516 -1.175894 6 1 0 -2.034980 -1.263118 0.526930 7 6 0 0.509689 1.474024 0.572790 8 6 0 1.229342 0.725024 -0.274908 9 1 0 0.424881 2.562329 0.459192 10 1 0 0.006609 1.061706 1.458154 11 1 0 1.793229 1.201292 -1.095521 12 6 0 1.232852 -0.719368 -0.274752 13 6 0 0.516650 -1.471667 0.572946 14 1 0 1.799225 -1.193073 -1.095136 15 1 0 0.437139 -2.560394 0.459557 16 1 0 0.011368 -1.061606 1.458104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331814 0.000000 3 H 1.098518 2.134779 0.000000 4 H 1.098381 2.133567 1.850936 0.000000 5 H 2.133563 1.098380 3.121836 2.512108 0.000000 6 H 2.134783 1.098519 2.515778 3.121839 1.850935 7 C 2.473300 3.168550 2.561122 2.536906 3.719420 8 C 2.882650 3.198587 3.409047 2.751092 3.345427 9 H 2.919094 3.916997 2.793360 2.722775 4.503378 10 H 2.458987 2.979186 2.257378 2.952665 3.748834 11 H 3.574391 3.995136 4.164626 3.110836 3.960301 12 C 3.199134 2.882432 3.905738 3.346614 2.750681 13 C 3.168827 2.473401 3.737356 3.720255 2.537453 14 H 3.996002 3.574236 4.834027 3.962080 3.110454 15 H 3.917459 2.919450 4.548350 4.504568 2.724023 16 H 2.978890 2.459064 3.230248 3.748848 2.953200 6 7 8 9 10 6 H 0.000000 7 C 3.737565 0.000000 8 C 3.905310 1.340706 0.000000 9 H 4.548576 1.097500 2.135826 0.000000 10 H 3.231110 1.098620 2.147541 1.850607 0.000000 11 H 4.833305 2.122526 1.103723 2.478292 3.119735 12 C 3.408384 2.460134 1.444396 3.458472 2.771075 13 C 2.560551 2.945699 2.460130 4.036643 2.731614 14 H 4.163788 3.399747 2.162553 4.290431 3.849258 15 H 2.792640 4.036659 3.458467 5.122738 3.781820 16 H 2.257262 2.731579 2.771071 3.781762 2.123317 11 12 13 14 15 11 H 0.000000 12 C 2.162549 0.000000 13 C 3.399728 1.340706 0.000000 14 H 2.394372 1.103723 2.122525 0.000000 15 H 4.290399 2.135824 1.097499 2.478289 0.000000 16 H 3.849251 2.147543 1.098619 3.119736 1.850607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1505401 3.3845011 2.2213163 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8481344358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000522 0.000001 0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881797480766E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.80D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.64D-08 Max=7.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.68D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009363043 -0.000169388 -0.003250346 2 6 -0.009366168 0.000121883 -0.003250470 3 1 -0.000627509 0.000012752 -0.000222862 4 1 -0.000428813 -0.000000464 -0.000094346 5 1 -0.000430002 -0.000001941 -0.000094817 6 1 -0.000626893 -0.000015911 -0.000222575 7 6 0.007760012 0.002897483 0.002942777 8 6 0.001026706 0.000269577 0.000195562 9 1 0.001396598 0.000248646 0.000576191 10 1 0.000094390 0.000300285 -0.000122108 11 1 0.000139225 -0.000094628 -0.000023097 12 6 0.001023698 -0.000263696 0.000192602 13 6 0.007770579 -0.002858536 0.002942795 14 1 0.000137869 0.000095432 -0.000023765 15 1 0.001397194 -0.000241709 0.000576240 16 1 0.000096157 -0.000299786 -0.000121780 ------------------------------------------------------------------- Cartesian Forces: Max 0.009366168 RMS 0.002737155 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 = 0.000000530 at pt 68 Maximum DWI gradient std dev = 0.004763976 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49370 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669789 0.661711 -0.318234 2 6 0 -1.666315 -0.669380 -0.318911 3 1 0 -2.055632 1.252912 0.523282 4 1 0 -1.325802 1.253822 -1.176952 5 1 0 -1.319158 -1.258807 -1.178198 6 1 0 -2.049141 -1.263450 0.521964 7 6 0 0.523949 1.479090 0.578030 8 6 0 1.231496 0.725511 -0.274499 9 1 0 0.455363 2.569279 0.471395 10 1 0 0.008166 1.067691 1.456297 11 1 0 1.796833 1.199311 -1.095811 12 6 0 1.235000 -0.719843 -0.274349 13 6 0 0.530927 -1.476662 0.578186 14 1 0 1.802799 -1.191072 -1.095442 15 1 0 0.467641 -2.567191 0.471761 16 1 0 0.012962 -1.067583 1.456252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331095 0.000000 3 H 1.098428 2.134494 0.000000 4 H 1.098325 2.133281 1.850256 0.000000 5 H 2.133276 1.098324 3.121884 2.512638 0.000000 6 H 2.134499 1.098429 2.516371 3.121889 1.850256 7 C 2.506767 3.196510 2.590057 2.559743 3.738643 8 C 2.902316 3.216364 3.423422 2.762844 3.355596 9 H 2.962870 3.951583 2.835597 2.760439 4.530378 10 H 2.475745 2.995441 2.272463 2.957721 3.756986 11 H 3.593203 4.011106 4.179213 3.124164 3.969701 12 C 3.216895 2.902096 3.918704 3.356748 2.762453 13 C 3.196773 2.506863 3.760835 3.739451 2.560305 14 H 4.011947 3.593037 4.845701 3.971435 3.123788 15 H 3.952026 2.963211 4.578510 4.531538 2.761681 16 H 2.995148 2.475832 3.245646 3.756990 2.958283 6 7 8 9 10 6 H 0.000000 7 C 3.761045 0.000000 8 C 3.918277 1.339891 0.000000 9 H 4.578745 1.097537 2.134999 0.000000 10 H 3.246492 1.098469 2.146923 1.850617 0.000000 11 H 4.844987 2.121380 1.103923 2.476386 3.119280 12 C 3.422748 2.463219 1.445359 3.461545 2.774083 13 C 2.589473 2.955759 2.463216 4.048055 2.741913 14 H 4.178359 3.400842 2.161857 4.290781 3.851505 15 H 2.834864 4.048068 3.461542 5.136485 3.793785 16 H 2.272340 2.741883 2.774079 3.793735 2.135280 11 12 13 14 15 11 H 0.000000 12 C 2.161853 0.000000 13 C 3.400826 1.339891 0.000000 14 H 2.390390 1.103923 2.121379 0.000000 15 H 4.290755 2.134998 1.097537 2.476384 0.000000 16 H 3.851498 2.146923 1.098469 3.119280 1.850617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1305597 3.3318031 2.1954966 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5431473933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000483 0.000001 0.000114 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868101989422E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.35D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.15D-08 Max=7.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.12D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008002433 -0.000118445 -0.002653668 2 6 -0.008005063 0.000077925 -0.002653881 3 1 -0.000588549 0.000006285 -0.000194993 4 1 -0.000406916 -0.000003110 -0.000089493 5 1 -0.000407859 0.000000864 -0.000089873 6 1 -0.000588159 -0.000009233 -0.000194789 7 6 0.006448380 0.002274256 0.002346526 8 6 0.001114867 0.000180481 0.000216990 9 1 0.001173036 0.000164008 0.000472396 10 1 0.000100904 0.000260460 -0.000101143 11 1 0.000159202 -0.000075349 0.000004896 12 6 0.001112130 -0.000174361 0.000214548 13 6 0.006456700 -0.002241877 0.002346598 14 1 0.000158045 0.000076217 0.000004318 15 1 0.001173264 -0.000158212 0.000472385 16 1 0.000102450 -0.000259909 -0.000100815 ------------------------------------------------------------------- Cartesian Forces: Max 0.008005063 RMS 0.002300127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005447992 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74312 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687497 0.661362 -0.323912 2 6 0 -1.684029 -0.669121 -0.324590 3 1 0 -2.071245 1.253043 0.518132 4 1 0 -1.336537 1.253986 -1.179394 5 1 0 -1.329917 -1.259029 -1.180648 6 1 0 -2.064744 -1.263659 0.516819 7 6 0 0.537987 1.483735 0.582956 8 6 0 1.234292 0.725901 -0.273961 9 1 0 0.485367 2.575484 0.483049 10 1 0 0.010202 1.073667 1.454524 11 1 0 1.801525 1.197455 -1.095514 12 6 0 1.237790 -0.720218 -0.273816 13 6 0 0.544982 -1.481237 0.583113 14 1 0 1.807462 -1.189191 -1.095160 15 1 0 0.497660 -2.573247 0.483415 16 1 0 0.015035 -1.073548 1.454485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330488 0.000000 3 H 1.098356 2.134205 0.000000 4 H 1.098282 2.133021 1.849700 0.000000 5 H 2.133017 1.098281 3.121846 2.513024 0.000000 6 H 2.134210 1.098358 2.516710 3.121852 1.849700 7 C 2.539977 3.224249 2.620212 2.583119 3.757941 8 C 2.922928 3.235003 3.439747 2.776300 3.367075 9 H 3.006058 3.985727 2.878601 2.798108 4.557042 10 H 2.492992 3.012138 2.289415 2.963738 3.765835 11 H 3.613314 4.028340 4.195866 3.139693 3.980891 12 C 3.235518 2.922707 3.933274 3.368191 2.775928 13 C 3.224498 2.540068 3.784858 3.758722 2.583694 14 H 4.029157 3.613137 4.859175 3.982579 3.139320 15 H 3.986149 3.006383 4.608792 4.558171 2.799342 16 H 3.011848 2.493089 3.262261 3.765831 2.964326 6 7 8 9 10 6 H 0.000000 7 C 3.785070 0.000000 8 C 3.932851 1.339201 0.000000 9 H 4.609037 1.097573 2.134224 0.000000 10 H 3.263094 1.098336 2.146392 1.850675 0.000000 11 H 4.858471 2.120318 1.104114 2.474490 3.118791 12 C 3.439064 2.466007 1.446123 3.464193 2.777076 13 C 2.619619 2.964980 2.466005 4.058392 2.751886 14 H 4.194997 3.401789 2.161126 4.290857 3.853771 15 H 2.877855 4.058403 3.464191 5.148746 3.805345 16 H 2.289288 2.751861 2.777072 3.805304 2.147221 11 12 13 14 15 11 H 0.000000 12 C 2.161124 0.000000 13 C 3.401776 1.339202 0.000000 14 H 2.386653 1.104114 2.120318 0.000000 15 H 4.290836 2.134223 1.097572 2.474488 0.000000 16 H 3.853765 2.146391 1.098336 3.118791 1.850675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1126023 3.2786343 2.1695578 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2370247163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000424 0.000001 0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856585465855E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.50D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.16D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.66D-08 Max=6.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.19D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006845147 -0.000083604 -0.002144482 2 6 -0.006847319 0.000049013 -0.002144768 3 1 -0.000540891 0.000002254 -0.000167255 4 1 -0.000375913 -0.000004645 -0.000079103 5 1 -0.000376650 0.000002596 -0.000079407 6 1 -0.000540671 -0.000004956 -0.000167119 7 6 0.005316819 0.001743106 0.001837880 8 6 0.001215550 0.000120603 0.000242190 9 1 0.000955776 0.000099087 0.000374389 10 1 0.000104089 0.000217435 -0.000084680 11 1 0.000168975 -0.000059319 0.000022336 12 6 0.001213104 -0.000114144 0.000240223 13 6 0.005323138 -0.001716375 0.001837977 14 1 0.000167998 0.000060202 0.000021844 15 1 0.000955745 -0.000094400 0.000374333 16 1 0.000105395 -0.000216853 -0.000084357 ------------------------------------------------------------------- Cartesian Forces: Max 0.006847319 RMS 0.001929194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006076718 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.99253 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705598 0.661055 -0.329358 2 6 0 -1.702136 -0.668905 -0.330037 3 1 0 -2.088228 1.253071 0.512887 4 1 0 -1.348266 1.254092 -1.181870 5 1 0 -1.341668 -1.259197 -1.183132 6 1 0 -2.081721 -1.263772 0.511578 7 6 0 0.551749 1.487899 0.587509 8 6 0 1.237919 0.726215 -0.273248 9 1 0 0.514179 2.580852 0.493850 10 1 0 0.012755 1.079408 1.452791 11 1 0 1.807342 1.195743 -1.094687 12 6 0 1.241410 -0.720513 -0.273108 13 6 0 0.558758 -1.485331 0.587667 14 1 0 1.813248 -1.187448 -1.094347 15 1 0 0.526482 -2.578471 0.494215 16 1 0 0.017626 -1.079276 1.452760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329965 0.000000 3 H 1.098301 2.133912 0.000000 4 H 1.098251 2.132782 1.849255 0.000000 5 H 2.132778 1.098250 3.121750 2.513298 0.000000 6 H 2.133917 1.098302 2.516852 3.121756 1.849255 7 C 2.572923 3.251721 2.651450 2.606804 3.777133 8 C 2.944772 3.254767 3.458155 2.791523 3.379943 9 H 3.048066 4.018926 2.921624 2.834966 4.582839 10 H 2.510739 3.029179 2.308182 2.970578 3.775132 11 H 3.634882 4.046979 4.214623 3.157352 3.993847 12 C 3.255265 2.944550 3.949596 3.381026 2.791168 13 C 3.251956 2.573009 3.809327 3.777889 2.607390 14 H 4.047771 3.634692 4.874510 3.995491 3.156980 15 H 4.019326 3.048372 4.638725 4.583938 2.836188 16 H 3.028894 2.510847 3.279912 3.775121 2.971191 6 7 8 9 10 6 H 0.000000 7 C 3.809543 0.000000 8 C 3.949178 1.338617 0.000000 9 H 4.638981 1.097602 2.133523 0.000000 10 H 3.280732 1.098222 2.145922 1.850764 0.000000 11 H 4.873819 2.119352 1.104292 2.472701 3.118288 12 C 3.457465 2.468477 1.446732 3.466425 2.779934 13 C 2.650850 2.973239 2.468475 4.067510 2.761240 14 H 4.213740 3.402573 2.160397 4.290692 3.855947 15 H 2.920866 4.067519 3.466424 5.159338 3.816132 16 H 2.308055 2.761219 2.779930 3.816099 2.158689 11 12 13 14 15 11 H 0.000000 12 C 2.160395 0.000000 13 C 3.402563 1.338617 0.000000 14 H 2.383198 1.104292 2.119352 0.000000 15 H 4.290676 2.133522 1.097602 2.472700 0.000000 16 H 3.855940 2.145921 1.098222 3.118287 1.850765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0969009 3.2248711 2.1434519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9302096639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000346 0.000001 0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846933060805E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.05D-07 Max=3.84D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.56D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.05D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005871277 -0.000058979 -0.001715280 2 6 -0.005873035 0.000029370 -0.001715623 3 1 -0.000491037 -0.000000057 -0.000141513 4 1 -0.000341909 -0.000005406 -0.000066232 5 1 -0.000342476 0.000003564 -0.000066476 6 1 -0.000490936 -0.000002394 -0.000141430 7 6 0.004351876 0.001299034 0.001409404 8 6 0.001316857 0.000079216 0.000265686 9 1 0.000758360 0.000054135 0.000287149 10 1 0.000104081 0.000174492 -0.000071254 11 1 0.000172917 -0.000045774 0.000033113 12 6 0.001314689 -0.000072390 0.000264123 13 6 0.004356475 -0.001277110 0.001409512 14 1 0.000172098 0.000046647 0.000032698 15 1 0.000758167 -0.000050448 0.000287063 16 1 0.000105148 -0.000173900 -0.000070939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873035 RMS 0.001619685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006457891 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.24192 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724150 0.660780 -0.334523 2 6 0 -1.720694 -0.668724 -0.335203 3 1 0 -2.106520 1.253022 0.507628 4 1 0 -1.360908 1.254153 -1.184270 5 1 0 -1.354329 -1.259324 -1.185539 6 1 0 -2.100009 -1.263815 0.506322 7 6 0 0.565141 1.491518 0.591611 8 6 0 1.242562 0.726470 -0.272319 9 1 0 0.541178 2.585341 0.503543 10 1 0 0.015815 1.084685 1.451034 11 1 0 1.814375 1.194206 -1.093336 12 6 0 1.246047 -0.720744 -0.272184 13 6 0 0.572163 -1.488883 0.591770 14 1 0 1.820251 -1.185876 -1.093011 15 1 0 0.553485 -2.582825 0.503905 16 1 0 0.020722 -1.084536 1.451011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329509 0.000000 3 H 1.098260 2.133620 0.000000 4 H 1.098229 2.132562 1.848907 0.000000 5 H 2.132557 1.098228 3.121617 2.513487 0.000000 6 H 2.133625 1.098261 2.516846 3.121624 1.848906 7 C 2.605514 3.278822 2.683599 2.630543 3.796020 8 C 2.968091 3.275883 3.478782 2.808586 3.394288 9 H 3.088365 4.050740 2.964016 2.870313 4.607320 10 H 2.528910 3.046399 2.328660 2.978071 3.784599 11 H 3.658074 4.067185 4.235559 3.177150 4.008616 12 C 3.276365 2.967867 3.967816 3.395340 2.808246 13 C 3.279043 2.605596 3.834119 3.796752 2.631139 14 H 4.067951 3.657871 4.891810 4.010217 3.176778 15 H 4.051118 3.088653 4.667908 4.608388 2.871521 16 H 3.046119 2.529029 3.298379 3.784583 2.978710 6 7 8 9 10 6 H 0.000000 7 C 3.834339 0.000000 8 C 3.967404 1.338123 0.000000 9 H 4.668177 1.097624 2.132909 0.000000 10 H 3.299188 1.098126 2.145500 1.850869 0.000000 11 H 4.891133 2.118496 1.104453 2.471095 3.117793 12 C 3.478087 2.470603 1.447218 3.468254 2.782539 13 C 2.682994 2.980410 2.470602 4.075297 2.769677 14 H 4.234665 3.403189 2.159705 4.290348 3.857928 15 H 2.963246 4.075304 3.468254 5.168180 3.825803 16 H 2.328535 2.769660 2.782535 3.825776 2.169226 11 12 13 14 15 11 H 0.000000 12 C 2.159704 0.000000 13 C 3.403181 1.338123 0.000000 14 H 2.380089 1.104453 2.118496 0.000000 15 H 4.290336 2.132909 1.097623 2.471094 0.000000 16 H 3.857922 2.145499 1.098126 3.117792 1.850869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836923 3.1705074 2.1171707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6234648992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000251 0.000001 0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838836093026E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.98D-07 Max=3.58D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.49D-08 Max=6.03D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.19D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005059119 -0.000041289 -0.001357914 2 6 -0.005060516 0.000015831 -0.001358296 3 1 -0.000442745 -0.000001288 -0.000118652 4 1 -0.000308310 -0.000005626 -0.000052755 5 1 -0.000308741 0.000003984 -0.000052953 6 1 -0.000442724 -0.000000922 -0.000118612 7 6 0.003541006 0.000938107 0.001053818 8 6 0.001405980 0.000049942 0.000283539 9 1 0.000589147 0.000026455 0.000213793 10 1 0.000099857 0.000134378 -0.000061356 11 1 0.000174516 -0.000034365 0.000040436 12 6 0.001404063 -0.000042790 0.000282307 13 6 0.003544170 -0.000920221 0.001053920 14 1 0.000173837 0.000035222 0.000040087 15 1 0.000588879 -0.000023617 0.000213695 16 1 0.000100699 -0.000133799 -0.000061057 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060516 RMS 0.001366165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006479067 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.49128 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743155 0.660534 -0.339342 2 6 0 -1.739705 -0.668573 -0.340023 3 1 0 -2.126029 1.252917 0.502441 4 1 0 -1.374362 1.254182 -1.186483 5 1 0 -1.367801 -1.259424 -1.187760 6 1 0 -2.119517 -1.263807 0.501136 7 6 0 0.578042 1.494546 0.595174 8 6 0 1.248365 0.726678 -0.271146 9 1 0 0.565902 2.588959 0.511957 10 1 0 0.019256 1.089293 1.449130 11 1 0 1.822770 1.192881 -1.091414 12 6 0 1.251844 -0.720923 -0.271015 13 6 0 0.585073 -1.491846 0.595333 14 1 0 1.828617 -1.184510 -1.091104 15 1 0 0.578210 -2.586319 0.512317 16 1 0 0.024197 -1.089125 1.449116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329111 0.000000 3 H 1.098230 2.133335 0.000000 4 H 1.098215 2.132360 1.848640 0.000000 5 H 2.132355 1.098214 3.121465 2.513615 0.000000 6 H 2.133340 1.098231 2.516733 3.121472 1.848639 7 C 2.637584 3.305393 2.716428 2.654045 3.814382 8 C 2.993028 3.298489 3.501700 2.827508 3.410148 9 H 3.126544 4.080834 3.005261 2.903610 4.630151 10 H 2.547265 3.063512 2.350583 2.985936 3.793888 11 H 3.683046 4.089111 4.258755 3.199132 4.025274 12 C 3.298955 2.992802 3.988020 3.411170 2.827180 13 C 3.305601 2.637662 3.859071 3.815092 2.654649 14 H 4.089851 3.682829 4.911177 4.026834 3.198757 15 H 4.081190 3.126813 4.696035 4.631189 2.904802 16 H 3.063236 2.547397 3.317352 3.793868 2.986599 6 7 8 9 10 6 H 0.000000 7 C 3.859297 0.000000 8 C 3.987616 1.337709 0.000000 9 H 4.696317 1.097639 2.132392 0.000000 10 H 3.318150 1.098049 2.145121 1.850976 0.000000 11 H 4.910515 2.117765 1.104593 2.469726 3.117331 12 C 3.501002 2.472367 1.447605 3.469709 2.784789 13 C 2.715820 2.986401 2.472366 4.081702 2.776940 14 H 4.257849 3.403647 2.159089 4.289909 3.859631 15 H 3.004479 4.081707 3.469708 5.175293 3.834080 16 H 2.350465 2.776926 2.784785 3.834059 2.178423 11 12 13 14 15 11 H 0.000000 12 C 2.159088 0.000000 13 C 3.403641 1.337709 0.000000 14 H 2.377398 1.104593 2.117765 0.000000 15 H 4.289900 2.132392 1.097638 2.469726 0.000000 16 H 3.859626 2.145120 1.098049 3.117330 1.850976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731675 3.1157095 2.0907627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3180985059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.832003952277E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.92D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.43D-08 Max=5.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004387665 -0.000028535 -0.001064491 2 6 -0.004388768 0.000006507 -0.001064899 3 1 -0.000398222 -0.000001919 -0.000099073 4 1 -0.000276818 -0.000005505 -0.000039767 5 1 -0.000277145 0.000004047 -0.000039932 6 1 -0.000398248 -0.000000070 -0.000099064 7 6 0.002871946 0.000655907 0.000763663 8 6 0.001472867 0.000029262 0.000294489 9 1 0.000451740 0.000011514 0.000155398 10 1 0.000091057 0.000099478 -0.000055897 11 1 0.000175753 -0.000025067 0.000046455 12 6 0.001471172 -0.000021878 0.000293515 13 6 0.002873983 -0.000641356 0.000763759 14 1 0.000175195 0.000025911 0.000046161 15 1 0.000451454 -0.000009357 0.000155301 16 1 0.000091699 -0.000098939 -0.000055620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388768 RMS 0.001162472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006158991 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.74062 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762551 0.660311 -0.343750 2 6 0 -1.759106 -0.668448 -0.344433 3 1 0 -2.146620 1.252772 0.497407 4 1 0 -1.388485 1.254190 -1.188403 5 1 0 -1.381941 -1.259504 -1.189688 6 1 0 -2.140109 -1.263765 0.496102 7 6 0 0.590324 1.496974 0.598115 8 6 0 1.255399 0.726850 -0.269715 9 1 0 0.588120 2.591769 0.519030 10 1 0 0.022832 1.093100 1.446892 11 1 0 1.832688 1.191792 -1.088831 12 6 0 1.258870 -0.721060 -0.269588 13 6 0 0.597362 -1.494212 0.598275 14 1 0 1.838507 -1.183372 -1.088535 15 1 0 0.600423 -2.589019 0.519386 16 1 0 0.027802 -1.092912 1.446887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328764 0.000000 3 H 1.098209 2.133061 0.000000 4 H 1.098207 2.132178 1.848439 0.000000 5 H 2.132174 1.098206 3.121307 2.513703 0.000000 6 H 2.133066 1.098210 2.516545 3.121313 1.848439 7 C 2.668920 3.331257 2.749662 2.676991 3.832003 8 C 3.019591 3.322601 3.526869 2.848192 3.427465 9 H 3.162368 4.109020 3.045026 2.934521 4.651146 10 H 2.565403 3.080129 2.373508 2.993751 3.802589 11 H 3.709900 4.112859 4.284246 3.223316 4.043868 12 C 3.323051 3.019362 4.010194 3.428458 2.847874 13 C 3.331452 2.668994 3.884011 3.832692 2.677600 14 H 4.113573 3.709670 4.932671 4.045387 3.222935 15 H 4.109354 3.162617 4.722932 4.652156 2.935695 16 H 3.079859 2.565548 3.336444 3.802567 2.994437 6 7 8 9 10 6 H 0.000000 7 C 3.884244 0.000000 8 C 4.009800 1.337365 0.000000 9 H 4.723229 1.097649 2.131971 0.000000 10 H 3.337233 1.097991 2.144784 1.851077 0.000000 11 H 4.932027 2.117166 1.104711 2.468624 3.116923 12 C 3.526169 2.473770 1.447914 3.470829 2.786623 13 C 2.749053 2.991195 2.473770 4.086760 2.782879 14 H 4.283330 3.403969 2.158571 4.289455 3.861009 15 H 3.044233 4.086764 3.470829 5.180802 3.840817 16 H 2.373398 2.782868 2.786620 3.840800 2.186017 11 12 13 14 15 11 H 0.000000 12 C 2.158571 0.000000 13 C 3.403965 1.337365 0.000000 14 H 2.375171 1.104711 2.117166 0.000000 15 H 4.289449 2.131972 1.097649 2.468624 0.000000 16 H 3.861004 2.144782 1.097990 3.116922 1.851077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654056 3.0608184 2.0643290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0158787642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= 0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826175738623E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.88D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.38D-08 Max=5.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003837129 -0.000019356 -0.000827320 2 6 -0.003838003 0.000000139 -0.000827746 3 1 -0.000358709 -0.000002266 -0.000082897 4 1 -0.000248128 -0.000005225 -0.000027840 5 1 -0.000248377 0.000003931 -0.000027979 6 1 -0.000358763 0.000000473 -0.000082911 7 6 0.002331189 0.000445460 0.000530705 8 6 0.001512480 0.000015319 0.000299879 9 1 0.000345430 0.000004436 0.000111019 10 1 0.000078607 0.000071452 -0.000055150 11 1 0.000177120 -0.000017938 0.000052276 12 6 0.001510986 -0.000007817 0.000299106 13 6 0.002332391 -0.000433612 0.000530799 14 1 0.000176663 0.000018773 0.000052027 15 1 0.000345159 -0.000002797 0.000110931 16 1 0.000079086 -0.000070972 -0.000054898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838003 RMS 0.001001613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005655909 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.98995 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782230 0.660110 -0.347692 2 6 0 -1.778790 -0.668345 -0.348378 3 1 0 -2.168131 1.252601 0.492588 4 1 0 -1.403085 1.254186 -1.189935 5 1 0 -1.396555 -1.259574 -1.191227 6 1 0 -2.161622 -1.263701 0.491281 7 6 0 0.601889 1.498844 0.600374 8 6 0 1.263640 0.726993 -0.268025 9 1 0 0.607841 2.593880 0.524790 10 1 0 0.026219 1.096083 1.444105 11 1 0 1.844249 1.190937 -1.085487 12 6 0 1.267104 -0.721162 -0.267902 13 6 0 0.608930 -1.496023 0.600535 14 1 0 1.850040 -1.182462 -1.085205 15 1 0 0.620137 -2.591031 0.525142 16 1 0 0.031214 -1.095876 1.444110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328460 0.000000 3 H 1.098196 2.132802 0.000000 4 H 1.098203 2.132017 1.848291 0.000000 5 H 2.132014 1.098203 3.121151 2.513768 0.000000 6 H 2.132806 1.098197 2.516311 3.121157 1.848291 7 C 2.699320 3.356259 2.783031 2.699071 3.848698 8 C 3.047647 3.348106 3.554132 2.870414 3.446069 9 H 3.195800 4.135281 3.083195 2.962919 4.670270 10 H 2.582847 3.095846 2.396884 3.001012 3.810299 11 H 3.738646 4.138439 4.311997 3.249629 4.064357 12 C 3.348540 3.047416 4.034220 3.447036 2.870104 13 C 3.356441 2.699388 3.908792 3.849368 2.699683 14 H 4.139129 3.738401 4.956275 4.065839 3.249241 15 H 4.135593 3.196030 4.748579 4.671253 2.964076 16 H 3.095581 2.583004 3.355273 3.810275 3.001720 6 7 8 9 10 6 H 0.000000 7 C 3.909034 0.000000 8 C 4.033836 1.337081 0.000000 9 H 4.748893 1.097658 2.131641 0.000000 10 H 3.356054 1.097950 2.144488 1.851167 0.000000 11 H 4.955648 2.116694 1.104806 2.467782 3.116579 12 C 3.553431 2.474842 1.448160 3.471670 2.788036 13 C 2.782421 2.994876 2.474842 4.090605 2.787504 14 H 4.311072 3.404183 2.158163 4.289044 3.862059 15 H 3.082391 4.090608 3.471670 5.184926 3.846042 16 H 2.396785 2.787495 2.788033 3.846030 2.191964 11 12 13 14 15 11 H 0.000000 12 C 2.158163 0.000000 13 C 3.404180 1.337081 0.000000 14 H 2.373406 1.104806 2.116694 0.000000 15 H 4.289040 2.131642 1.097657 2.467782 0.000000 16 H 3.862055 2.144486 1.097950 3.116578 1.851168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0603283 3.0062841 2.0379984 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7186746636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000058 0.000000 0.000004 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821129589972E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.34D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003388673 -0.000012729 -0.000638578 2 6 -0.003389377 -0.000004199 -0.000639016 3 1 -0.000324724 -0.000002517 -0.000070029 4 1 -0.000222402 -0.000004939 -0.000017175 5 1 -0.000222595 0.000003791 -0.000017297 6 1 -0.000324792 0.000000893 -0.000070061 7 6 0.001902759 0.000296273 0.000345905 8 6 0.001525197 0.000006962 0.000302333 9 1 0.000266271 0.000001377 0.000078294 10 1 0.000064355 0.000050777 -0.000058430 11 1 0.000178173 -0.000012924 0.000058267 12 6 0.001523887 0.000000541 0.000301717 13 6 0.001903383 -0.000286575 0.000346002 14 1 0.000177799 0.000013755 0.000058052 15 1 0.000266027 -0.000000119 0.000078217 16 1 0.000064710 -0.000050369 -0.000058201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389377 RMS 0.000876022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005185801 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.23928 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802068 0.659928 -0.351140 2 6 0 -1.798632 -0.668262 -0.351828 3 1 0 -2.190399 1.252415 0.488013 4 1 0 -1.417939 1.254174 -1.191002 5 1 0 -1.411422 -1.259637 -1.192301 6 1 0 -2.183893 -1.263626 0.486704 7 6 0 0.612682 1.500241 0.601921 8 6 0 1.272990 0.727114 -0.266082 9 1 0 0.625275 2.595430 0.529327 10 1 0 0.029104 1.098329 1.440576 11 1 0 1.857488 1.190291 -1.081307 12 6 0 1.276447 -0.721238 -0.265963 13 6 0 0.619725 -1.497366 0.602083 14 1 0 1.863253 -1.181752 -1.081038 15 1 0 0.637561 -2.592494 0.529675 16 1 0 0.034121 -1.098104 1.440591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328195 0.000000 3 H 1.098189 2.132561 0.000000 4 H 1.098204 2.131877 1.848185 0.000000 5 H 2.131874 1.098203 3.121004 2.513820 0.000000 6 H 2.132565 1.098190 2.516050 3.121010 1.848185 7 C 2.728638 3.380307 2.816319 2.720025 3.864344 8 C 3.076968 3.374803 3.583248 2.893850 3.465708 9 H 3.226978 4.159742 3.119843 2.988849 4.687609 10 H 2.599160 3.110334 2.420189 3.007228 3.816695 11 H 3.769188 4.165762 4.341890 3.277885 4.086592 12 C 3.375223 3.076734 4.059902 3.466650 2.893547 13 C 3.380478 2.728701 3.933332 3.864996 2.720641 14 H 4.166427 3.768929 4.981886 4.088037 3.277490 15 H 4.160032 3.227189 4.773093 4.688567 2.989990 16 H 3.110075 2.599330 3.373549 3.816670 3.007958 6 7 8 9 10 6 H 0.000000 7 C 3.933582 0.000000 8 C 4.059529 1.336847 0.000000 9 H 4.773422 1.097664 2.131387 0.000000 10 H 3.374324 1.097925 2.144233 1.851245 0.000000 11 H 4.981277 2.116334 1.104881 2.467166 3.116302 12 C 3.582548 2.475636 1.448356 3.472290 2.789080 13 C 2.815710 2.997615 2.475637 4.093446 2.790974 14 H 4.340957 3.404316 2.157854 4.288703 3.862824 15 H 3.119028 4.093448 3.472290 5.187938 3.849952 16 H 2.420100 2.790967 2.789077 3.849942 2.196438 11 12 13 14 15 11 H 0.000000 12 C 2.157854 0.000000 13 C 3.404314 1.336848 0.000000 14 H 2.372050 1.104881 2.116333 0.000000 15 H 4.288699 2.131388 1.097664 2.467166 0.000000 16 H 3.862821 2.144231 1.097925 3.116301 1.851245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0577066 2.9525645 2.0118960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4280438091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000145 0.000000 -0.000012 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(RAM1) = 0.816686844516E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.30D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003024369 -0.000007862 -0.000490241 2 6 -0.003024952 -0.000007205 -0.000490688 3 1 -0.000296197 -0.000002778 -0.000060206 4 1 -0.000199531 -0.000004758 -0.000007730 5 1 -0.000199687 0.000003737 -0.000007840 6 1 -0.000296273 0.000001298 -0.000060251 7 6 0.001568481 0.000195281 0.000200194 8 6 0.001515386 0.000003149 0.000304125 9 1 0.000208717 0.000000062 0.000054398 10 1 0.000050254 0.000036752 -0.000064432 11 1 0.000178238 -0.000009782 0.000064412 12 6 0.001514249 0.000004263 0.000303634 13 6 0.001568732 -0.000187268 0.000200295 14 1 0.000177929 0.000010604 0.000064222 15 1 0.000208503 0.000000923 0.000054334 16 1 0.000050520 -0.000036417 -0.000064224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024952 RMS 0.000778224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919853 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.48862 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821945 0.659763 -0.354091 2 6 0 -1.818514 -0.668196 -0.354782 3 1 0 -2.213291 1.252222 0.483677 4 1 0 -1.432821 1.254160 -1.191548 5 1 0 -1.426316 -1.259697 -1.192855 6 1 0 -2.206789 -1.263547 0.482364 7 6 0 0.622702 1.501274 0.602759 8 6 0 1.283300 0.727219 -0.263898 9 1 0 0.640733 2.596562 0.532751 10 1 0 0.031256 1.099991 1.436171 11 1 0 1.872341 1.189810 -1.076261 12 6 0 1.286750 -0.721292 -0.263782 13 6 0 0.629746 -1.498348 0.602923 14 1 0 1.878082 -1.181201 -1.076004 15 1 0 0.653007 -2.593548 0.533096 16 1 0 0.036292 -1.099751 1.436195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327963 0.000000 3 H 1.098187 2.132338 0.000000 4 H 1.098207 2.131757 1.848111 0.000000 5 H 2.131753 1.098207 3.120869 2.513865 0.000000 6 H 2.132342 1.098187 2.515778 3.120874 1.848111 7 C 2.756811 3.403385 2.849397 2.739668 3.878875 8 C 3.107287 3.402454 3.613951 2.918136 3.486089 9 H 3.256142 4.182613 3.155172 3.012454 4.703311 10 H 2.614038 3.123404 2.443033 3.012009 3.821574 11 H 3.801346 4.194655 4.373750 3.307798 4.110330 12 C 3.402860 3.107051 4.087021 3.487008 2.917839 13 C 3.403543 2.756870 3.957614 3.879511 2.740285 14 H 4.195296 3.801074 5.009340 4.111741 3.307395 15 H 4.182884 3.256336 4.796670 4.704246 3.013577 16 H 3.123149 2.614220 3.391119 3.821547 3.012758 6 7 8 9 10 6 H 0.000000 7 C 3.957873 0.000000 8 C 4.086659 1.336655 0.000000 9 H 4.797016 1.097671 2.131193 0.000000 10 H 3.391889 1.097913 2.144017 1.851311 0.000000 11 H 5.008750 2.116062 1.104941 2.466725 3.116084 12 C 3.613252 2.476218 1.448515 3.472745 2.789835 13 C 2.848789 2.999630 2.476218 4.095525 2.793539 14 H 4.372810 3.404394 2.157626 4.288428 3.863370 15 H 3.154348 4.095527 3.472745 5.190124 3.852837 16 H 2.442956 2.793533 2.789833 3.852829 2.199748 11 12 13 14 15 11 H 0.000000 12 C 2.157626 0.000000 13 C 3.404393 1.336655 0.000000 14 H 2.371018 1.104941 2.116062 0.000000 15 H 4.288426 2.131194 1.097670 2.466725 0.000000 16 H 3.863367 2.144015 1.097912 3.116083 1.851312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572185 2.9000393 1.9861221 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1450060033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000216 -0.000001 -0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812710173923E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=8.27D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002727688 -0.000004151 -0.000374464 2 6 -0.002728191 -0.000009401 -0.000374917 3 1 -0.000272632 -0.000003113 -0.000053066 4 1 -0.000179280 -0.000004749 0.000000679 5 1 -0.000179410 0.000003837 0.000000576 6 1 -0.000272711 0.000001754 -0.000053120 7 6 0.001309661 0.000129099 0.000085395 8 6 0.001489110 0.000002746 0.000306344 9 1 0.000167181 -0.000000550 0.000036827 10 1 0.000037711 0.000027951 -0.000071797 11 1 0.000176888 -0.000008122 0.000070545 12 6 0.001488129 0.000004505 0.000305949 13 6 0.001309691 -0.000122398 0.000085505 14 1 0.000176633 0.000008932 0.000070376 15 1 0.000166996 0.000001340 0.000036775 16 1 0.000037912 -0.000027681 -0.000071608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728191 RMS 0.000701560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005071575 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.73798 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841771 0.659612 -0.356566 2 6 0 -1.838344 -0.668144 -0.357261 3 1 0 -2.236716 1.252028 0.479544 4 1 0 -1.447526 1.254143 -1.191537 5 1 0 -1.441031 -1.259753 -1.192853 6 1 0 -2.230220 -1.263470 0.478226 7 6 0 0.631989 1.502049 0.602921 8 6 0 1.294408 0.727310 -0.261486 9 1 0 0.654543 2.597400 0.535179 10 1 0 0.032548 1.101238 1.430826 11 1 0 1.888674 1.189450 -1.070359 12 6 0 1.297852 -0.721330 -0.261373 13 6 0 0.639032 -1.499075 0.603085 14 1 0 1.894393 -1.180765 -1.070112 15 1 0 0.666805 -2.594317 0.535521 16 1 0 0.037599 -1.100987 1.430859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327761 0.000000 3 H 1.098188 2.132135 0.000000 4 H 1.098214 2.131653 1.848063 0.000000 5 H 2.131650 1.098213 3.120748 2.513905 0.000000 6 H 2.132139 1.098188 2.515507 3.120752 1.848063 7 C 2.783846 3.425526 2.882221 2.757883 3.892270 8 C 3.138350 3.430831 3.645997 2.942916 3.506921 9 H 3.283567 4.204131 3.189436 3.033906 4.717537 10 H 2.627332 3.134996 2.465205 3.015093 3.824840 11 H 3.834899 4.224906 4.407375 3.339027 4.135280 12 C 3.431223 3.138112 4.115370 3.507820 2.942624 13 C 3.425674 2.783900 3.981677 3.892891 2.758501 14 H 4.225524 3.834614 5.038450 4.136658 3.338616 15 H 4.204382 3.283744 4.819537 4.718450 3.035014 16 H 3.134745 2.627525 3.407959 3.824813 3.015861 6 7 8 9 10 6 H 0.000000 7 C 3.981945 0.000000 8 C 4.115019 1.336495 0.000000 9 H 4.819899 1.097676 2.131042 0.000000 10 H 3.408725 1.097910 2.143836 1.851368 0.000000 11 H 5.037879 2.115855 1.104989 2.466406 3.115913 12 C 3.645300 2.476649 1.448644 3.473084 2.790391 13 C 2.881615 3.001132 2.476649 4.097067 2.795461 14 H 4.406430 3.404437 2.157454 4.288207 3.863767 15 H 3.188603 4.097068 3.473084 5.191732 3.854994 16 H 2.465140 2.795456 2.790389 3.854988 2.202230 11 12 13 14 15 11 H 0.000000 12 C 2.157454 0.000000 13 C 3.404436 1.336495 0.000000 14 H 2.370221 1.104989 2.115855 0.000000 15 H 4.288206 2.131042 1.097676 2.466406 0.000000 16 H 3.863764 2.143834 1.097910 3.115912 1.851369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585243 2.8489699 1.9607478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8700602813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000272 -0.000001 -0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809097452922E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=8.24D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002484156 -0.000001139 -0.000284118 2 6 -0.002484607 -0.000011169 -0.000284575 3 1 -0.000253299 -0.000003570 -0.000048225 4 1 -0.000161344 -0.000004945 0.000008308 5 1 -0.000161459 0.000004128 0.000008210 6 1 -0.000253382 0.000002312 -0.000048286 7 6 0.001109093 0.000086142 -0.000005283 8 6 0.001452151 0.000004670 0.000309032 9 1 0.000136987 -0.000000865 0.000023717 10 1 0.000027390 0.000022795 -0.000079487 11 1 0.000174070 -0.000007513 0.000076471 12 6 0.001451320 0.000002376 0.000308717 13 6 0.001109002 -0.000080466 -0.000005164 14 1 0.000173857 0.000008307 0.000076321 15 1 0.000136828 0.000001514 0.000023675 16 1 0.000027550 -0.000022577 -0.000079315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484607 RMS 0.000640595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005721207 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.98736 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861478 0.659475 -0.358598 2 6 0 -1.858056 -0.668104 -0.359296 3 1 0 -2.260626 1.251837 0.475557 4 1 0 -1.461875 1.254126 -1.190943 5 1 0 -1.455390 -1.259806 -1.192267 6 1 0 -2.254136 -1.263399 0.474233 7 6 0 0.640601 1.502651 0.602450 8 6 0 1.306163 0.727392 -0.258860 9 1 0 0.667000 2.598044 0.536721 10 1 0 0.032943 1.102211 1.424531 11 1 0 1.906312 1.189173 -1.063641 12 6 0 1.309601 -0.721354 -0.258750 13 6 0 0.647643 -1.499633 0.602616 14 1 0 1.912011 -1.180404 -1.063403 15 1 0 0.679251 -2.594898 0.537060 16 1 0 0.038008 -1.101954 1.424573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327583 0.000000 3 H 1.098192 2.131951 0.000000 4 H 1.098222 2.131564 1.848035 0.000000 5 H 2.131561 1.098222 3.120640 2.513940 0.000000 6 H 2.131954 1.098192 2.515245 3.120644 1.848034 7 C 2.809797 3.446798 2.914812 2.774604 3.904530 8 C 3.169939 3.459737 3.679184 2.967871 3.527943 9 H 3.309509 4.224509 3.222888 3.053367 4.730428 10 H 2.639014 3.145144 2.486644 3.016333 3.826473 11 H 3.869614 4.256294 4.442570 3.371217 4.161139 12 C 3.460115 3.169699 4.144781 3.528821 2.967585 13 C 3.446935 2.809847 4.005591 3.905138 2.775224 14 H 4.256891 3.869318 5.069033 4.162488 3.370801 15 H 4.224742 3.309670 4.841903 4.731321 3.054462 16 H 3.144896 2.639218 3.424132 3.826445 3.017119 6 7 8 9 10 6 H 0.000000 7 C 4.005867 0.000000 8 C 4.144442 1.336359 0.000000 9 H 4.842281 1.097681 2.130920 0.000000 10 H 3.424895 1.097915 2.143685 1.851419 0.000000 11 H 5.068480 2.115692 1.105030 2.466165 3.115778 12 C 3.678491 2.476979 1.448750 3.473343 2.790820 13 C 2.914208 3.002292 2.476979 4.098252 2.796961 14 H 4.441620 3.404458 2.157319 4.288021 3.864071 15 H 3.222048 4.098253 3.473344 5.192957 3.856674 16 H 2.486591 2.796957 2.790818 3.856669 2.204170 11 12 13 14 15 11 H 0.000000 12 C 2.157319 0.000000 13 C 3.404458 1.336359 0.000000 14 H 2.369584 1.105030 2.115691 0.000000 15 H 4.288020 2.130920 1.097681 2.466165 0.000000 16 H 3.864068 2.143683 1.097915 3.115776 1.851419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613233 2.7995036 1.9358201 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6033389632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000315 -0.000001 -0.000047 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805774114978E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.22D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002281735 0.000001513 -0.000213162 2 6 -0.002282160 -0.000012786 -0.000213623 3 1 -0.000237421 -0.000004186 -0.000045344 4 1 -0.000145391 -0.000005367 0.000015440 5 1 -0.000145499 0.000004631 0.000015343 6 1 -0.000237508 0.000003012 -0.000045411 7 6 0.000952360 0.000057679 -0.000077270 8 6 0.001409021 0.000008016 0.000311772 9 1 0.000114629 -0.000001053 0.000013787 10 1 0.000019381 0.000019945 -0.000086873 11 1 0.000169981 -0.000007573 0.000082028 12 6 0.001408329 -0.000001196 0.000311520 13 6 0.000952208 -0.000052802 -0.000077140 14 1 0.000169801 0.000008344 0.000081894 15 1 0.000114493 0.000001599 0.000013755 16 1 0.000019512 -0.000019776 -0.000086717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282160 RMS 0.000591165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006726927 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.23675 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881025 0.659348 -0.360225 2 6 0 -1.877607 -0.668074 -0.360927 3 1 0 -2.285009 1.251652 0.471648 4 1 0 -1.475715 1.254107 -1.189744 5 1 0 -1.469240 -1.259855 -1.191077 6 1 0 -2.278526 -1.263336 0.470317 7 6 0 0.648605 1.503141 0.601400 8 6 0 1.318435 0.727465 -0.256038 9 1 0 0.678344 2.598560 0.537480 10 1 0 0.032467 1.103012 1.417311 11 1 0 1.925073 1.188950 -1.056158 12 6 0 1.321867 -0.721368 -0.255930 13 6 0 0.655646 -1.500082 0.601567 14 1 0 1.930754 -1.180094 -1.055928 15 1 0 0.690584 -2.595357 0.537817 16 1 0 0.037544 -1.102753 1.417361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327427 0.000000 3 H 1.098199 2.131786 0.000000 4 H 1.098233 2.131487 1.848023 0.000000 5 H 2.131484 1.098233 3.120545 2.513971 0.000000 6 H 2.131788 1.098199 2.514997 3.120549 1.848022 7 C 2.834738 3.467275 2.947232 2.789794 3.915659 8 C 3.201880 3.489013 3.713369 2.992729 3.548924 9 H 3.334185 4.243928 3.255757 3.070965 4.742087 10 H 2.649136 3.153928 2.507402 3.015656 3.826481 11 H 3.905277 4.288620 4.479165 3.404034 4.187626 12 C 3.489379 3.201639 4.175133 3.549785 2.992448 13 C 3.467403 2.834784 4.029438 3.916254 2.790416 14 H 4.289197 3.904971 5.100935 4.188946 3.403613 15 H 4.244144 3.334331 4.863951 4.742962 3.072048 16 H 3.153683 2.649350 3.439745 3.826452 3.016459 6 7 8 9 10 6 H 0.000000 7 C 4.029724 0.000000 8 C 4.174806 1.336243 0.000000 9 H 4.864343 1.097686 2.130818 0.000000 10 H 3.440507 1.097926 2.143560 1.851465 0.000000 11 H 5.100400 2.115558 1.105066 2.465972 3.115669 12 C 3.712680 2.477244 1.448837 3.473549 2.791174 13 C 2.946632 3.003231 2.477244 4.099206 2.798194 14 H 4.478213 3.404466 2.157206 4.287856 3.864322 15 H 3.254912 4.099206 3.473550 5.193932 3.858052 16 H 2.507361 2.798191 2.791172 3.858048 2.205771 11 12 13 14 15 11 H 0.000000 12 C 2.157206 0.000000 13 C 3.404466 1.336243 0.000000 14 H 2.369051 1.105066 2.115558 0.000000 15 H 4.287855 2.130818 1.097685 2.465972 0.000000 16 H 3.864320 2.143558 1.097925 3.115668 1.851466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653792 2.7517000 1.9113690 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3447754085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000349 -0.000001 -0.000056 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802686018203E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.20D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002110840 0.000004071 -0.000156758 2 6 -0.002111255 -0.000014469 -0.000157222 3 1 -0.000224275 -0.000005002 -0.000044166 4 1 -0.000131098 -0.000006038 0.000022364 5 1 -0.000131204 0.000005371 0.000022269 6 1 -0.000224367 0.000003902 -0.000044237 7 6 0.000828158 0.000037819 -0.000134856 8 6 0.001362793 0.000012128 0.000314134 9 1 0.000097657 -0.000001202 0.000006168 10 1 0.000013447 0.000018452 -0.000093661 11 1 0.000164913 -0.000008016 0.000087118 12 6 0.001362237 -0.000005548 0.000313942 13 6 0.000827975 -0.000033584 -0.000134718 14 1 0.000164760 0.000008766 0.000086999 15 1 0.000097542 0.000001668 0.000006145 16 1 0.000013559 -0.000018319 -0.000093519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111255 RMS 0.000550199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008055038 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.48615 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900384 0.659232 -0.361483 2 6 0 -1.896971 -0.668053 -0.362190 3 1 0 -2.309882 1.251476 0.467744 4 1 0 -1.488913 1.254087 -1.187912 5 1 0 -1.482448 -1.259899 -1.189254 6 1 0 -2.303407 -1.263283 0.466405 7 6 0 0.656065 1.503557 0.599821 8 6 0 1.331116 0.727531 -0.253037 9 1 0 0.688761 2.598992 0.537549 10 1 0 0.031174 1.103707 1.409206 11 1 0 1.944788 1.188764 -1.047965 12 6 0 1.334543 -0.721374 -0.252930 13 6 0 0.663105 -1.500460 0.599989 14 1 0 1.950452 -1.179816 -1.047743 15 1 0 0.700991 -2.595737 0.537885 16 1 0 0.036262 -1.103449 1.409263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327290 0.000000 3 H 1.098207 2.131637 0.000000 4 H 1.098247 2.131420 1.848024 0.000000 5 H 2.131417 1.098247 3.120463 2.513994 0.000000 6 H 2.131640 1.098207 2.514767 3.120467 1.848024 7 C 2.858745 3.487026 2.979569 2.803418 3.925649 8 C 3.234040 3.518539 3.748454 3.017252 3.569667 9 H 3.357767 4.262526 3.288242 3.086786 4.752582 10 H 2.657784 3.161443 2.527594 3.013022 3.824876 11 H 3.941702 4.321710 4.517026 3.437173 4.214483 12 C 3.518893 3.233800 4.206345 3.570509 3.016977 13 C 3.487144 2.858790 4.053306 3.926232 2.804043 14 H 4.322267 3.941389 5.134036 4.215775 3.436749 15 H 4.262726 3.357902 4.885828 4.753440 3.087860 16 H 3.161199 2.658007 3.454926 3.824846 3.013842 6 7 8 9 10 6 H 0.000000 7 C 4.053601 0.000000 8 C 4.206030 1.336142 0.000000 9 H 4.886235 1.097690 2.130730 0.000000 10 H 3.455688 1.097941 2.143457 1.851509 0.000000 11 H 5.133519 2.115443 1.105098 2.465806 3.115581 12 C 3.747771 2.477466 1.448909 3.473718 2.791484 13 C 2.978975 3.004026 2.477466 4.100008 2.799259 14 H 4.516075 3.404467 2.157107 4.287704 3.864544 15 H 3.287393 4.100008 3.473719 5.194743 3.859240 16 H 2.527563 2.799256 2.791483 3.859237 2.207161 11 12 13 14 15 11 H 0.000000 12 C 2.157107 0.000000 13 C 3.404467 1.336142 0.000000 14 H 2.368587 1.105098 2.115443 0.000000 15 H 4.287703 2.130730 1.097690 2.465806 0.000000 16 H 3.864542 2.143455 1.097940 3.115580 1.851509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705215 2.7055619 1.8874136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0942277626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000375 -0.000001 -0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799793673418E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.21D-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 -0.001964058 0.000006756 -0.000111172 2 6 -0.001964474 -0.000016404 -0.000111637 3 1 -0.000213245 -0.000006069 -0.000044532 4 1 -0.000118180 -0.000006992 0.000029376 5 1 -0.000118288 0.000006385 0.000029282 6 1 -0.000213345 0.000005035 -0.000044607 7 6 0.000728004 0.000022946 -0.000181437 8 6 0.001315374 0.000016587 0.000315882 9 1 0.000084411 -0.000001358 0.000000247 10 1 0.000009240 0.000017708 -0.000099767 11 1 0.000159144 -0.000008661 0.000091715 12 6 0.001314939 -0.000010248 0.000315738 13 6 0.000727814 -0.000019230 -0.000181290 14 1 0.000159011 0.000009385 0.000091610 15 1 0.000084314 0.000001763 0.000000232 16 1 0.000009339 -0.000017604 -0.000099640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964474 RMS 0.000515482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009672363 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.73557 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919538 0.659124 -0.362403 2 6 0 -1.916130 -0.668040 -0.363115 3 1 0 -2.335283 1.251308 0.463765 4 1 0 -1.501344 1.254065 -1.185410 5 1 0 -1.494890 -1.259938 -1.186762 6 1 0 -2.328818 -1.263240 0.462418 7 6 0 0.663037 1.503924 0.597756 8 6 0 1.344122 0.727593 -0.249872 9 1 0 0.698393 2.599365 0.537006 10 1 0 0.029132 1.104329 1.400255 11 1 0 1.965308 1.188605 -1.039112 12 6 0 1.347544 -0.721373 -0.249766 13 6 0 0.670075 -1.500790 0.597927 14 1 0 1.970958 -1.179560 -1.038897 15 1 0 0.710614 -2.596061 0.537342 16 1 0 0.034229 -1.104077 1.400319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327168 0.000000 3 H 1.098216 2.131505 0.000000 4 H 1.098263 2.131362 1.848037 0.000000 5 H 2.131359 1.098263 3.120393 2.514011 0.000000 6 H 2.131507 1.098216 2.514556 3.120396 1.848037 7 C 2.881889 3.506109 3.011925 2.815432 3.934474 8 C 3.266317 3.548218 3.784386 3.041230 3.589990 9 H 3.380389 4.280406 3.320514 3.100869 4.761941 10 H 2.665049 3.167777 2.547366 3.008395 3.821657 11 H 3.978733 4.355418 4.556058 3.470355 4.241478 12 C 3.548561 3.266077 4.238374 3.590815 3.040961 13 C 3.506217 2.881932 4.077281 3.935045 2.816061 14 H 4.355957 3.978415 5.168251 4.242744 3.469932 15 H 4.280592 3.380513 4.907662 4.762783 3.101936 16 H 3.167534 2.665282 3.469807 3.821624 3.009233 6 7 8 9 10 6 H 0.000000 7 C 4.077586 0.000000 8 C 4.238072 1.336053 0.000000 9 H 4.908083 1.097694 2.130651 0.000000 10 H 3.470569 1.097960 2.143373 1.851551 0.000000 11 H 5.167752 2.115343 1.105127 2.465658 3.115509 12 C 3.783710 2.477658 1.448970 3.473861 2.791769 13 C 3.011337 3.004722 2.477659 4.100706 2.800212 14 H 4.555109 3.404464 2.157016 4.287560 3.864751 15 H 3.319664 4.100706 3.473862 5.195441 3.860302 16 H 2.547348 2.800210 2.791767 3.860299 2.208412 11 12 13 14 15 11 H 0.000000 12 C 2.157016 0.000000 13 C 3.404464 1.336053 0.000000 14 H 2.368172 1.105127 2.115343 0.000000 15 H 4.287560 2.130651 1.097694 2.465658 0.000000 16 H 3.864749 2.143371 1.097959 3.115507 1.851551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766349 2.6610613 1.8639662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8515557037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000395 -0.000001 -0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797067906798E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.16D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001835775 0.000009775 -0.000073588 2 6 -0.001836200 -0.000018767 -0.000074050 3 1 -0.000203819 -0.000007454 -0.000046385 4 1 -0.000106415 -0.000008286 0.000036780 5 1 -0.000106529 0.000007730 0.000036686 6 1 -0.000203929 0.000006478 -0.000046464 7 6 0.000645691 0.000010978 -0.000219681 8 6 0.001267856 0.000021151 0.000316959 9 1 0.000073788 -0.000001540 -0.000004420 10 1 0.000006414 0.000017368 -0.000105224 11 1 0.000152891 -0.000009399 0.000095843 12 6 0.001267535 -0.000015049 0.000316857 13 6 0.000645503 -0.000007692 -0.000219527 14 1 0.000152776 0.000010096 0.000095754 15 1 0.000073707 0.000001895 -0.000004428 16 1 0.000006504 -0.000017284 -0.000105113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836200 RMS 0.000485432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011572905 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.98499 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938473 0.659024 -0.363009 2 6 0 -1.935071 -0.668032 -0.363726 3 1 0 -2.361271 1.251148 0.459630 4 1 0 -1.512885 1.254041 -1.182187 5 1 0 -1.506442 -1.259971 -1.183549 6 1 0 -2.354816 -1.263209 0.458273 7 6 0 0.669566 1.504252 0.595242 8 6 0 1.357384 0.727650 -0.246556 9 1 0 0.707342 2.599695 0.535917 10 1 0 0.026405 1.104899 1.390495 11 1 0 1.986506 1.188466 -1.029640 12 6 0 1.360803 -0.721367 -0.246452 13 6 0 0.676603 -1.501085 0.595415 14 1 0 1.992143 -1.179322 -1.029429 15 1 0 0.719556 -2.596346 0.536253 16 1 0 0.031510 -1.104657 1.390564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327061 0.000000 3 H 1.098228 2.131388 0.000000 4 H 1.098282 2.131311 1.848061 0.000000 5 H 2.131309 1.098282 3.120335 2.514021 0.000000 6 H 2.131390 1.098228 2.514366 3.120338 1.848061 7 C 2.904225 3.524567 3.044409 2.825765 3.942085 8 C 3.298628 3.577976 3.821144 3.064463 3.609721 9 H 3.402148 4.297644 3.352728 3.113210 4.770160 10 H 2.671016 3.173006 2.566885 3.001724 3.816796 11 H 4.016238 4.389623 4.596197 3.503328 4.268398 12 C 3.578308 3.298390 4.271206 3.610529 3.064203 13 C 3.524667 2.904267 4.101452 3.942645 2.826400 14 H 4.390146 4.015917 5.203528 4.269639 3.502907 15 H 4.297817 3.402264 4.929562 4.770987 3.114272 16 H 3.172763 2.671257 3.484517 3.816760 3.002579 6 7 8 9 10 6 H 0.000000 7 C 4.101766 0.000000 8 C 4.270917 1.335975 0.000000 9 H 4.929997 1.097698 2.130580 0.000000 10 H 3.485282 1.097982 2.143305 1.851591 0.000000 11 H 5.203045 2.115253 1.105155 2.465521 3.115450 12 C 3.820478 2.477829 1.449021 3.473984 2.792035 13 C 3.043829 3.005346 2.477830 4.101327 2.801083 14 H 4.595253 3.404458 2.156931 4.287422 3.864948 15 H 3.351880 4.101327 3.473984 5.196055 3.861270 16 H 2.566877 2.801081 2.792033 3.861268 2.209562 11 12 13 14 15 11 H 0.000000 12 C 2.156931 0.000000 13 C 3.404458 1.335975 0.000000 14 H 2.367795 1.105155 2.115253 0.000000 15 H 4.287422 2.130580 1.097698 2.465521 0.000000 16 H 3.864946 2.143303 1.097981 3.115449 1.851592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836459 2.6181586 1.8410352 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6166643197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000410 -0.000001 -0.000077 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794486714528E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001721799 0.000013344 -0.000041909 2 6 -0.001722237 -0.000021754 -0.000042366 3 1 -0.000195570 -0.000009242 -0.000049769 4 1 -0.000095651 -0.000010001 0.000044899 5 1 -0.000095774 0.000009489 0.000044805 6 1 -0.000195691 0.000008322 -0.000049851 7 6 0.000576733 0.000000768 -0.000251668 8 6 0.001220830 0.000025695 0.000317429 9 1 0.000065046 -0.000001750 -0.000008165 10 1 0.000004673 0.000017244 -0.000110119 11 1 0.000146317 -0.000010174 0.000099561 12 6 0.001220617 -0.000019826 0.000317366 13 6 0.000576551 0.000002156 -0.000251510 14 1 0.000146216 0.000010844 0.000099488 15 1 0.000064981 0.000002065 -0.000008167 16 1 0.000004758 -0.000017179 -0.000110024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722237 RMS 0.000458936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013791446 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.23441 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957177 0.658931 -0.363320 2 6 0 -1.953780 -0.668030 -0.364042 3 1 0 -2.387919 1.250998 0.455246 4 1 0 -1.523404 1.254016 -1.178174 5 1 0 -1.516974 -1.259997 -1.179547 6 1 0 -2.381475 -1.263188 0.453880 7 6 0 0.675687 1.504550 0.592306 8 6 0 1.370845 0.727704 -0.243102 9 1 0 0.715689 2.599990 0.534333 10 1 0 0.023051 1.105426 1.379952 11 1 0 2.008275 1.188344 -1.019579 12 6 0 1.374261 -0.721357 -0.242998 13 6 0 0.682724 -1.501352 0.592481 14 1 0 2.013902 -1.179098 -1.019372 15 1 0 0.727896 -2.596599 0.534670 16 1 0 0.028163 -1.105196 1.380026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326966 0.000000 3 H 1.098241 2.131286 0.000000 4 H 1.098305 2.131267 1.848096 0.000000 5 H 2.131265 1.098304 3.120287 2.514022 0.000000 6 H 2.131288 1.098241 2.514195 3.120290 1.848096 7 C 2.925793 3.542429 3.077134 2.834320 3.948410 8 C 3.330903 3.607747 3.858735 3.086753 3.628689 9 H 3.423112 4.314290 3.385027 3.123757 4.777202 10 H 2.675753 3.177188 2.586319 2.992927 3.810241 11 H 4.054105 4.424222 4.637409 3.535849 4.295037 12 C 3.608068 3.330669 4.304850 3.629479 3.086502 13 C 3.542521 2.925836 4.125908 3.948959 2.834961 14 H 4.424728 4.053782 5.239837 4.296254 3.535433 15 H 4.314450 3.423222 4.951628 4.778015 3.124818 16 H 3.176944 2.676002 3.499189 3.810201 2.993798 6 7 8 9 10 6 H 0.000000 7 C 4.126231 0.000000 8 C 4.304573 1.335905 0.000000 9 H 4.952074 1.097702 2.130514 0.000000 10 H 3.499956 1.098007 2.143252 1.851631 0.000000 11 H 5.239371 2.115172 1.105180 2.465393 3.115404 12 C 3.858080 2.477983 1.449065 3.474090 2.792288 13 C 3.076565 3.005910 2.477983 4.101886 2.801887 14 H 4.636474 3.404451 2.156852 4.287290 3.865138 15 H 3.384185 4.101886 3.474091 5.196603 3.862163 16 H 2.586323 2.801885 2.792286 3.862161 2.210628 11 12 13 14 15 11 H 0.000000 12 C 2.156852 0.000000 13 C 3.404451 1.335905 0.000000 14 H 2.367449 1.105180 2.115171 0.000000 15 H 4.287290 2.130514 1.097702 2.465394 0.000000 16 H 3.865136 2.143250 1.098006 3.115402 1.851631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915116 2.5768133 1.8186277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3895301657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000422 -0.000001 -0.000082 Rot= 1.000000 -0.000001 0.000196 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792033013427E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619037 0.000017707 -0.000014588 2 6 -0.001619487 -0.000025593 -0.000015038 3 1 -0.000188124 -0.000011549 -0.000054830 4 1 -0.000085823 -0.000012252 0.000054092 5 1 -0.000085959 0.000011774 0.000053997 6 1 -0.000188259 0.000010684 -0.000054914 7 6 0.000517906 -0.000008304 -0.000279006 8 6 0.001174610 0.000030172 0.000317413 9 1 0.000057687 -0.000001983 -0.000011236 10 1 0.000003785 0.000017245 -0.000114547 11 1 0.000139529 -0.000010962 0.000102937 12 6 0.001174500 -0.000024531 0.000317387 13 6 0.000517729 0.000010917 -0.000278846 14 1 0.000139440 0.000011605 0.000102880 15 1 0.000057635 0.000002263 -0.000011231 16 1 0.000003867 -0.000017193 -0.000114470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619487 RMS 0.000435214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016410482 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.48383 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975633 0.658844 -0.363346 2 6 0 -1.972243 -0.668033 -0.364074 3 1 0 -2.415311 1.250857 0.450515 4 1 0 -1.532760 1.253989 -1.173284 5 1 0 -1.526343 -1.260016 -1.174666 6 1 0 -2.408881 -1.263180 0.449139 7 6 0 0.681428 1.504821 0.588968 8 6 0 1.384459 0.727755 -0.239519 9 1 0 0.723487 2.600255 0.532290 10 1 0 0.019119 1.105914 1.368647 11 1 0 2.030524 1.188237 -1.008956 12 6 0 1.387873 -0.721343 -0.239416 13 6 0 0.688465 -1.501594 0.589144 14 1 0 2.036143 -1.178886 -1.008750 15 1 0 0.735691 -2.596826 0.532628 16 1 0 0.024237 -1.105699 1.368725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326882 0.000000 3 H 1.098256 2.131198 0.000000 4 H 1.098332 2.131229 1.848142 0.000000 5 H 2.131227 1.098331 3.120251 2.514014 0.000000 6 H 2.131200 1.098256 2.514046 3.120253 1.848141 7 C 2.946617 3.559713 3.110219 2.840964 3.953351 8 C 3.363079 3.637470 3.897183 3.107894 3.646711 9 H 3.443325 4.330374 3.417545 3.132421 4.783004 10 H 2.679311 3.180367 2.605845 2.981889 3.801910 11 H 4.092232 4.459121 4.679682 3.567677 4.321193 12 C 3.637780 3.362850 4.339330 3.647484 3.107654 13 C 3.559796 2.946662 4.150739 3.953888 2.841613 14 H 4.459612 4.091911 5.277172 4.322385 3.567270 15 H 4.330523 3.443431 4.973955 4.783804 3.133482 16 H 3.180120 2.679566 3.513953 3.801865 2.982776 6 7 8 9 10 6 H 0.000000 7 C 4.151071 0.000000 8 C 4.339067 1.335842 0.000000 9 H 4.974412 1.097706 2.130453 0.000000 10 H 3.514724 1.098034 2.143212 1.851670 0.000000 11 H 5.276722 2.115099 1.105204 2.465274 3.115368 12 C 3.896541 2.478122 1.449102 3.474183 2.792529 13 C 3.109662 3.006423 2.478122 4.102392 2.802632 14 H 4.678758 3.404443 2.156777 4.287164 3.865322 15 H 3.416711 4.102393 3.474184 5.197095 3.862989 16 H 2.605859 2.802630 2.792528 3.862988 2.211620 11 12 13 14 15 11 H 0.000000 12 C 2.156777 0.000000 13 C 3.404443 1.335842 0.000000 14 H 2.367130 1.105204 2.115098 0.000000 15 H 4.287164 2.130453 1.097706 2.465274 0.000000 16 H 3.865320 2.143210 1.098034 3.115367 1.851670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002114 2.5369917 1.7967514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1702162565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000431 -0.000001 -0.000085 Rot= 1.000000 -0.000001 0.000208 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789693034831E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001525231 0.000023161 0.000009509 2 6 -0.001525690 -0.000030572 0.000009070 3 1 -0.000181119 -0.000014528 -0.000061817 4 1 -0.000076963 -0.000015192 0.000064767 5 1 -0.000077114 0.000014740 0.000064672 6 1 -0.000181270 0.000013719 -0.000061905 7 6 0.000466907 -0.000016584 -0.000302907 8 6 0.001129357 0.000034569 0.000317036 9 1 0.000051367 -0.000002230 -0.000013817 10 1 0.000003570 0.000017322 -0.000118590 11 1 0.000132606 -0.000011751 0.000106031 12 6 0.001129342 -0.000029149 0.000317045 13 6 0.000466736 0.000018926 -0.000302748 14 1 0.000132525 0.000012368 0.000105993 15 1 0.000051327 0.000002480 -0.000013806 16 1 0.000003651 -0.000017280 -0.000118532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525690 RMS 0.000413729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019567995 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.73326 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993822 0.658763 -0.363095 2 6 0 -1.990440 -0.668041 -0.363828 3 1 0 -2.443544 1.250725 0.445321 4 1 0 -1.540797 1.253960 -1.167404 5 1 0 -1.534394 -1.260028 -1.168797 6 1 0 -2.437128 -1.263183 0.443935 7 6 0 0.686808 1.505068 0.585240 8 6 0 1.398181 0.727804 -0.235816 9 1 0 0.730778 2.600495 0.529814 10 1 0 0.014653 1.106366 1.356595 11 1 0 2.053169 1.188144 -0.997789 12 6 0 1.401593 -0.721326 -0.235712 13 6 0 0.693846 -1.501814 0.585419 14 1 0 2.058782 -1.178685 -0.997585 15 1 0 0.742979 -2.597030 0.530155 16 1 0 0.019775 -1.106169 1.356676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326808 0.000000 3 H 1.098274 2.131124 0.000000 4 H 1.098364 2.131196 1.848200 0.000000 5 H 2.131194 1.098363 3.120226 2.513997 0.000000 6 H 2.131125 1.098274 2.513916 3.120229 1.848200 7 C 2.966707 3.576421 3.143784 2.845530 3.956785 8 C 3.395092 3.667086 3.936527 3.127665 3.663596 9 H 3.462810 4.345911 3.450411 3.139070 4.787476 10 H 2.681726 3.182573 2.625641 2.968464 3.791698 11 H 4.130523 4.494229 4.723020 3.598568 4.346654 12 C 3.667386 3.394870 4.374686 3.664351 3.127439 13 C 3.576497 2.966755 4.176040 3.957310 2.846188 14 H 4.494707 4.130206 5.315539 4.347824 3.598173 15 H 4.346051 3.462916 4.996633 4.788263 3.140134 16 H 3.182322 2.681987 3.528946 3.791645 2.969365 6 7 8 9 10 6 H 0.000000 7 C 4.176381 0.000000 8 C 4.374436 1.335786 0.000000 9 H 4.997100 1.097709 2.130396 0.000000 10 H 3.529722 1.098064 2.143183 1.851708 0.000000 11 H 5.315105 2.115033 1.105226 2.465163 3.115343 12 C 3.935900 2.478248 1.449135 3.474265 2.792759 13 C 3.143240 3.006890 2.478248 4.102852 2.803322 14 H 4.722110 3.404435 2.156708 4.287044 3.865500 15 H 3.449589 4.102852 3.474266 5.197539 3.863754 16 H 2.625666 2.803321 2.792757 3.863753 2.212541 11 12 13 14 15 11 H 0.000000 12 C 2.156708 0.000000 13 C 3.404435 1.335786 0.000000 14 H 2.366836 1.105226 2.115033 0.000000 15 H 4.287044 2.130396 1.097709 2.465163 0.000000 16 H 3.865498 2.143181 1.098064 3.115342 1.851709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097406 2.4986695 1.7754162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9588786127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000438 -0.000001 -0.000089 Rot= 1.000000 -0.000001 0.000221 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787455173090E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.92D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001438762 0.000030064 0.000031198 2 6 -0.001439223 -0.000037037 0.000030772 3 1 -0.000174180 -0.000018370 -0.000071081 4 1 -0.000069216 -0.000019017 0.000077387 5 1 -0.000069386 0.000018581 0.000077293 6 1 -0.000174352 0.000017621 -0.000071170 7 6 0.000422110 -0.000024261 -0.000324263 8 6 0.001085161 0.000038882 0.000316402 9 1 0.000045849 -0.000002483 -0.000016042 10 1 0.000003895 0.000017445 -0.000122298 11 1 0.000125601 -0.000012535 0.000108886 12 6 0.001085237 -0.000033677 0.000316444 13 6 0.000421941 0.000026366 -0.000324109 14 1 0.000125529 0.000013126 0.000108867 15 1 0.000045820 0.000002708 -0.000016025 16 1 0.000003976 -0.000017412 -0.000122261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439223 RMS 0.000394126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023465192 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.98268 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011721 0.658687 -0.362570 2 6 0 -2.008346 -0.668051 -0.363308 3 1 0 -2.472720 1.250601 0.439533 4 1 0 -1.547349 1.253929 -1.160401 5 1 0 -1.540962 -1.260032 -1.161805 6 1 0 -2.466320 -1.263197 0.438137 7 6 0 0.691840 1.505293 0.581134 8 6 0 1.411970 0.727851 -0.232000 9 1 0 0.737589 2.600711 0.526926 10 1 0 0.009691 1.106781 1.343811 11 1 0 2.076131 1.188063 -0.986100 12 6 0 1.415381 -0.721308 -0.231895 13 6 0 0.698878 -1.502014 0.581314 14 1 0 2.081741 -1.178496 -0.985895 15 1 0 0.749790 -2.597212 0.527270 16 1 0 0.014817 -1.106607 1.343894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326743 0.000000 3 H 1.098295 2.131062 0.000000 4 H 1.098403 2.131169 1.848273 0.000000 5 H 2.131167 1.098402 3.120214 2.513969 0.000000 6 H 2.131063 1.098295 2.513807 3.120217 1.848272 7 C 2.986061 3.592548 3.177949 2.847822 3.958568 8 C 3.426877 3.696532 3.976813 3.145831 3.679133 9 H 3.481575 4.360904 3.483751 3.143538 4.790505 10 H 2.683027 3.183829 2.645897 2.952474 3.779477 11 H 4.168880 4.529457 4.767430 3.628267 4.371201 12 C 3.696822 3.426663 4.410961 3.679871 3.145619 13 C 3.592616 2.986113 4.201907 3.959081 2.848491 14 H 4.529923 4.168571 5.354949 4.372349 3.627888 15 H 4.361036 3.481681 5.019755 4.791280 3.144609 16 H 3.183572 2.683292 3.544310 3.779415 2.953390 6 7 8 9 10 6 H 0.000000 7 C 4.202257 0.000000 8 C 4.410724 1.335735 0.000000 9 H 5.020229 1.097713 2.130343 0.000000 10 H 3.545092 1.098097 2.143165 1.851746 0.000000 11 H 5.354529 2.114974 1.105247 2.465059 3.115328 12 C 3.976203 2.478362 1.449163 3.474337 2.792978 13 C 3.177422 3.007314 2.478362 4.103268 2.803960 14 H 4.766539 3.404427 2.156643 4.286931 3.865671 15 H 3.482944 4.103268 3.474338 5.197938 3.864460 16 H 2.645931 2.803958 2.792976 3.864459 2.213394 11 12 13 14 15 11 H 0.000000 12 C 2.156643 0.000000 13 C 3.404427 1.335735 0.000000 14 H 2.366565 1.105247 2.114974 0.000000 15 H 4.286931 2.130343 1.097713 2.465059 0.000000 16 H 3.865669 2.143163 1.098096 3.115327 1.851747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201045 2.4618327 1.7546350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7557628700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000442 -0.000001 -0.000091 Rot= 1.000000 -0.000001 0.000234 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785309152328E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358510 0.000038851 0.000051038 2 6 -0.001358961 -0.000045421 0.000050631 3 1 -0.000166875 -0.000023316 -0.000083068 4 1 -0.000062853 -0.000023974 0.000092476 5 1 -0.000063047 0.000023541 0.000092385 6 1 -0.000167069 0.000022634 -0.000083157 7 6 0.000382407 -0.000031436 -0.000343673 8 6 0.001042071 0.000043097 0.000315565 9 1 0.000040970 -0.000002734 -0.000018010 10 1 0.000004653 0.000017588 -0.000125672 11 1 0.000118564 -0.000013304 0.000111509 12 6 0.001042236 -0.000038103 0.000315644 13 6 0.000382233 0.000033332 -0.000343531 14 1 0.000118495 0.000013870 0.000111511 15 1 0.000040949 0.000002937 -0.000017988 16 1 0.000004738 -0.000017562 -0.000125660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358961 RMS 0.000376184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028371598 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.23210 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029300 0.658616 -0.361771 2 6 0 -2.025934 -0.668065 -0.362515 3 1 0 -2.502942 1.250487 0.432999 4 1 0 -1.552239 1.253895 -1.152118 5 1 0 -1.545869 -1.260027 -1.153533 6 1 0 -2.496559 -1.263224 0.431592 7 6 0 0.696534 1.505497 0.576657 8 6 0 1.425782 0.727897 -0.228081 9 1 0 0.743940 2.600906 0.523637 10 1 0 0.004278 1.107162 1.330316 11 1 0 2.099328 1.187994 -0.973911 12 6 0 1.429194 -0.721287 -0.227975 13 6 0 0.703573 -1.502194 0.576839 14 1 0 2.104938 -1.178317 -0.973702 15 1 0 0.756141 -2.597376 0.523985 16 1 0 0.009404 -1.107012 1.330398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326685 0.000000 3 H 1.098320 2.131014 0.000000 4 H 1.098450 2.131147 1.848362 0.000000 5 H 2.131145 1.098449 3.120216 2.513930 0.000000 6 H 2.131015 1.098321 2.513719 3.120218 1.848362 7 C 3.004667 3.608081 3.212837 2.847621 3.958541 8 C 3.458362 3.725738 4.018085 3.162140 3.693103 9 H 3.499614 4.375344 3.517683 3.145637 4.791964 10 H 2.683243 3.184159 2.666810 2.933727 3.765109 11 H 4.207199 4.564706 4.812919 3.656507 4.394602 12 C 3.726018 3.458156 4.448199 3.693823 3.161945 13 C 3.608141 3.004724 4.228437 3.959041 2.848301 14 H 4.565161 4.206900 5.395410 4.395728 3.656146 15 H 4.375469 3.499723 5.043406 4.792726 3.146715 16 H 3.183896 2.683511 3.560198 3.765036 2.934655 6 7 8 9 10 6 H 0.000000 7 C 4.228794 0.000000 8 C 4.447976 1.335690 0.000000 9 H 5.043888 1.097716 2.130294 0.000000 10 H 3.560986 1.098131 2.143157 1.851783 0.000000 11 H 5.395005 2.114923 1.105267 2.464964 3.115322 12 C 4.017494 2.478465 1.449188 3.474401 2.793186 13 C 3.212327 3.007699 2.478465 4.103644 2.804547 14 H 4.812050 3.404419 2.156584 4.286824 3.865836 15 H 3.516895 4.103644 3.474401 5.198296 3.865110 16 H 2.666853 2.804545 2.793184 3.865108 2.214180 11 12 13 14 15 11 H 0.000000 12 C 2.156584 0.000000 13 C 3.404419 1.335690 0.000000 14 H 2.366317 1.105267 2.114923 0.000000 15 H 4.286825 2.130294 1.097716 2.464964 0.000000 16 H 3.865834 2.143155 1.098130 3.115321 1.851784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313132 2.4264761 1.7344242 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5611918841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000445 -0.000001 -0.000093 Rot= 1.000000 -0.000001 0.000247 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783245474659E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001283744 0.000050029 0.000069375 2 6 -0.001284166 -0.000056226 0.000068991 3 1 -0.000158681 -0.000029650 -0.000098299 4 1 -0.000058304 -0.000030354 0.000110594 5 1 -0.000058527 0.000029910 0.000110507 6 1 -0.000158904 0.000029044 -0.000098387 7 6 0.000347093 -0.000038128 -0.000361469 8 6 0.001000117 0.000047173 0.000314516 9 1 0.000036616 -0.000002975 -0.000019787 10 1 0.000005757 0.000017717 -0.000128651 11 1 0.000111543 -0.000014040 0.000113863 12 6 0.001000366 -0.000042382 0.000314632 13 6 0.000346907 0.000039840 -0.000361348 14 1 0.000111478 0.000014582 0.000113890 15 1 0.000036605 0.000003157 -0.000019760 16 1 0.000005844 -0.000017697 -0.000128666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284166 RMS 0.000359785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034617457 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.48152 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046527 0.658549 -0.360702 2 6 0 -2.043170 -0.668081 -0.361451 3 1 0 -2.534308 1.250381 0.425542 4 1 0 -1.555297 1.253857 -1.142378 5 1 0 -1.548944 -1.260011 -1.143803 6 1 0 -2.527942 -1.263263 0.424125 7 6 0 0.700900 1.505681 0.571822 8 6 0 1.439572 0.727941 -0.224070 9 1 0 0.749844 2.601081 0.519959 10 1 0 -0.001536 1.107509 1.316143 11 1 0 2.122669 1.187936 -0.961253 12 6 0 1.442985 -0.721266 -0.223962 13 6 0 0.707940 -1.502357 0.572005 14 1 0 2.128281 -1.178148 -0.961039 15 1 0 0.762047 -2.597522 0.520312 16 1 0 0.003589 -1.107385 1.316222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326635 0.000000 3 H 1.098351 2.130979 0.000000 4 H 1.098507 2.131130 1.848472 0.000000 5 H 2.131128 1.098506 3.120233 2.513876 0.000000 6 H 2.130980 1.098351 2.513652 3.120235 1.848472 7 C 3.022514 3.623005 3.248560 2.844700 3.956541 8 C 3.489466 3.754631 4.060377 3.176337 3.705279 9 H 3.516914 4.389218 3.552317 3.145163 4.791718 10 H 2.682417 3.183601 2.688590 2.912030 3.748461 11 H 4.245363 4.599867 4.859478 3.683013 4.416617 12 C 3.754901 3.489271 4.486435 3.705981 3.176160 13 C 3.623057 3.022575 4.255723 3.957027 2.845392 14 H 4.600313 4.245077 5.436919 4.417723 3.682674 15 H 4.389336 3.517029 5.067671 4.792467 3.146251 16 H 3.183328 2.682686 3.576771 3.748374 2.912968 6 7 8 9 10 6 H 0.000000 7 C 4.256088 0.000000 8 C 4.486225 1.335649 0.000000 9 H 5.068157 1.097719 2.130248 0.000000 10 H 3.577566 1.098167 2.143157 1.851820 0.000000 11 H 5.436527 2.114877 1.105285 2.464877 3.115325 12 C 4.059807 2.478558 1.449211 3.474457 2.793382 13 C 3.248070 3.008046 2.478558 4.103982 2.805084 14 H 4.858635 3.404411 2.156529 4.286725 3.865994 15 H 3.551553 4.103982 3.474457 5.198617 3.865703 16 H 2.688640 2.805083 2.793380 3.865702 2.214900 11 12 13 14 15 11 H 0.000000 12 C 2.156529 0.000000 13 C 3.404411 1.335649 0.000000 14 H 2.366090 1.105285 2.114877 0.000000 15 H 4.286726 2.130248 1.097719 2.464877 0.000000 16 H 3.865991 2.143155 1.098167 3.115324 1.851820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433749 2.3925994 1.7148022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3755286697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000445 -0.000001 -0.000094 Rot= 1.000000 -0.000001 0.000261 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781255025848E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001214061 0.000064146 0.000086345 2 6 -0.001214431 -0.000069998 0.000085989 3 1 -0.000148965 -0.000037682 -0.000117307 4 1 -0.000056162 -0.000038473 0.000132272 5 1 -0.000056420 0.000038002 0.000132194 6 1 -0.000149223 0.000037164 -0.000117390 7 6 0.000315805 -0.000044283 -0.000377697 8 6 0.000959310 0.000051013 0.000313158 9 1 0.000032721 -0.000003193 -0.000021418 10 1 0.000007122 0.000017789 -0.000131089 11 1 0.000104600 -0.000014714 0.000115849 12 6 0.000959640 -0.000046425 0.000313318 13 6 0.000315598 0.000045837 -0.000377607 14 1 0.000104535 0.000015234 0.000115907 15 1 0.000032717 0.000003359 -0.000021386 16 1 0.000007213 -0.000017775 -0.000131140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214431 RMS 0.000344899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042561550 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.73094 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063371 0.658486 -0.359367 2 6 0 -2.060024 -0.668100 -0.360121 3 1 0 -2.566894 1.250284 0.416966 4 1 0 -1.556370 1.253814 -1.130992 5 1 0 -1.550035 -1.259982 -1.132426 6 1 0 -2.560547 -1.263315 0.415539 7 6 0 0.704951 1.505846 0.566647 8 6 0 1.453290 0.727985 -0.219980 9 1 0 0.755314 2.601237 0.515908 10 1 0 -0.007681 1.107821 1.301349 11 1 0 2.146047 1.187889 -0.948175 12 6 0 1.456704 -0.721243 -0.219869 13 6 0 0.711991 -1.502502 0.566831 14 1 0 2.151665 -1.177989 -0.947953 15 1 0 0.767522 -2.597651 0.516266 16 1 0 -0.002559 -1.107726 1.301422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326591 0.000000 3 H 1.098387 2.130957 0.000000 4 H 1.098576 2.131118 1.848606 0.000000 5 H 2.131116 1.098575 3.120265 2.513805 0.000000 6 H 2.130958 1.098387 2.513607 3.120267 1.848605 7 C 3.039593 3.637310 3.285222 2.838850 3.952419 8 C 3.520108 3.783129 4.103703 3.188181 3.715445 9 H 3.533464 4.402512 3.587747 3.141928 4.789640 10 H 2.680624 3.182215 2.711458 2.887220 3.729425 11 H 4.283242 4.634817 4.907068 3.707514 4.437009 12 C 3.783391 3.519925 4.525685 3.716129 3.188022 13 C 3.637355 3.039660 4.283851 3.952891 2.839552 14 H 4.635256 4.282972 5.479445 4.438096 3.707201 15 H 4.402626 3.533587 5.092622 4.790378 3.143027 16 H 3.181929 2.680888 3.594203 3.729322 2.888163 6 7 8 9 10 6 H 0.000000 7 C 4.284222 0.000000 8 C 4.525488 1.335613 0.000000 9 H 5.093110 1.097722 2.130206 0.000000 10 H 3.595006 1.098205 2.143164 1.851855 0.000000 11 H 5.479064 2.114838 1.105302 2.464798 3.115335 12 C 4.103157 2.478642 1.449232 3.474506 2.793565 13 C 3.284754 3.008356 2.478642 4.104283 2.805571 14 H 4.906254 3.404403 2.156480 4.286634 3.866143 15 H 3.587010 4.104283 3.474506 5.198903 3.866241 16 H 2.711512 2.805570 2.793563 3.866240 2.215553 11 12 13 14 15 11 H 0.000000 12 C 2.156480 0.000000 13 C 3.404403 1.335612 0.000000 14 H 2.365884 1.105302 2.114838 0.000000 15 H 4.286634 2.130206 1.097722 2.464798 0.000000 16 H 3.866140 2.143163 1.098205 3.115334 1.851856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562874 2.3601996 1.6957876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1991161121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000444 -0.000001 -0.000094 Rot= 1.000000 -0.000001 0.000275 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779328931467E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149348 0.000081725 0.000101875 2 6 -0.001149632 -0.000087260 0.000101556 3 1 -0.000136977 -0.000047712 -0.000140532 4 1 -0.000057189 -0.000048632 0.000157900 5 1 -0.000057489 0.000048112 0.000157837 6 1 -0.000137276 0.000047299 -0.000140606 7 6 0.000288489 -0.000049763 -0.000392081 8 6 0.000919638 0.000054470 0.000311284 9 1 0.000029254 -0.000003376 -0.000022915 10 1 0.000008658 0.000017744 -0.000132750 11 1 0.000097816 -0.000015279 0.000117301 12 6 0.000920050 -0.000050082 0.000311499 13 6 0.000288245 0.000051184 -0.000392039 14 1 0.000097749 0.000015781 0.000117394 15 1 0.000029255 0.000003527 -0.000022878 16 1 0.000008757 -0.000017737 -0.000132844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149632 RMS 0.000331563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052518748 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.98035 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079804 0.658427 -0.357780 2 6 0 -2.076466 -0.668120 -0.358538 3 1 0 -2.600748 1.250198 0.407054 4 1 0 -1.555357 1.253765 -1.117768 5 1 0 -1.549040 -1.259940 -1.119210 6 1 0 -2.594419 -1.263380 0.405619 7 6 0 0.708710 1.505992 0.561163 8 6 0 1.466882 0.728027 -0.215831 9 1 0 0.760368 2.601375 0.511504 10 1 0 -0.014061 1.108099 1.286023 11 1 0 2.169340 1.187852 -0.934745 12 6 0 1.470299 -0.721220 -0.215717 13 6 0 0.715751 -1.502630 0.561347 14 1 0 2.174968 -1.177840 -0.934511 15 1 0 0.772582 -2.597765 0.511868 16 1 0 -0.008946 -1.108034 1.286086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326552 0.000000 3 H 1.098429 2.130950 0.000000 4 H 1.098660 2.131109 1.848767 0.000000 5 H 2.131107 1.098659 3.120315 2.513713 0.000000 6 H 2.130951 1.098429 2.513586 3.120317 1.848766 7 C 3.055917 3.651002 3.322904 2.829916 3.946069 8 C 3.550208 3.811156 4.148043 3.197471 3.723424 9 H 3.549265 4.415224 3.624044 3.135788 4.785640 10 H 2.677982 3.180103 2.735641 2.859200 3.707953 11 H 4.320695 4.669424 4.955608 3.729774 4.455565 12 C 3.811410 3.550037 4.565935 3.724092 3.197331 13 C 3.651040 3.055990 4.312891 3.946526 2.830627 14 H 4.669859 4.320446 5.522919 4.456637 3.729489 15 H 4.415335 3.549396 5.118316 4.786366 3.136897 16 H 3.179802 2.678237 3.612672 3.707829 2.860143 6 7 8 9 10 6 H 0.000000 7 C 4.313267 0.000000 8 C 4.565749 1.335580 0.000000 9 H 5.118803 1.097724 2.130167 0.000000 10 H 3.613484 1.098244 2.143178 1.851889 0.000000 11 H 5.522546 2.114803 1.105316 2.464728 3.115351 12 C 4.147521 2.478717 1.449252 3.474549 2.793735 13 C 3.322456 3.008630 2.478716 4.104550 2.806009 14 H 4.954828 3.404395 2.156436 4.286551 3.866282 15 H 3.623336 4.104550 3.474549 5.199154 3.866723 16 H 2.735695 2.806007 2.793733 3.866722 2.216139 11 12 13 14 15 11 H 0.000000 12 C 2.156436 0.000000 13 C 3.404395 1.335580 0.000000 14 H 2.365699 1.105316 2.114804 0.000000 15 H 4.286551 2.130167 1.097724 2.464729 0.000000 16 H 3.866279 2.143176 1.098243 3.115350 1.851890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700284 2.3292597 1.6773938 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0321789603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000440 -0.000001 -0.000093 Rot= 1.000000 -0.000001 0.000289 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777458654738E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089755 0.000103112 0.000115667 2 6 -0.001089911 -0.000108359 0.000115391 3 1 -0.000121910 -0.000059946 -0.000168126 4 1 -0.000062247 -0.000061025 0.000187510 5 1 -0.000062599 0.000060434 0.000187472 6 1 -0.000122260 0.000059658 -0.000168182 7 6 0.000265381 -0.000054352 -0.000403977 8 6 0.000881071 0.000057326 0.000308564 9 1 0.000026207 -0.000003508 -0.000024272 10 1 0.000010279 0.000017508 -0.000133295 11 1 0.000091286 -0.000015675 0.000117970 12 6 0.000881558 -0.000053138 0.000308838 13 6 0.000265090 0.000055668 -0.000404000 14 1 0.000091216 0.000016161 0.000118109 15 1 0.000026214 0.000003646 -0.000024229 16 1 0.000010382 -0.000017509 -0.000133441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089911 RMS 0.000319858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064661186 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.22976 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095815 0.658372 -0.355964 2 6 0 -2.092486 -0.668142 -0.356726 3 1 0 -2.635865 1.250123 0.395587 4 1 0 -1.552236 1.253706 -1.102537 5 1 0 -1.545935 -1.259880 -1.103984 6 1 0 -2.629553 -1.263459 0.394146 7 6 0 0.712214 1.506120 0.555415 8 6 0 1.480294 0.728069 -0.211647 9 1 0 0.765036 2.601496 0.506779 10 1 0 -0.020545 1.108341 1.270298 11 1 0 2.192408 1.187826 -0.921060 12 6 0 1.483715 -0.721198 -0.211528 13 6 0 0.719255 -1.502742 0.555598 14 1 0 2.198050 -1.177702 -0.920810 15 1 0 0.777256 -2.597864 0.507150 16 1 0 -0.015442 -1.108308 1.270346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326518 0.000000 3 H 1.098477 2.130956 0.000000 4 H 1.098759 2.131103 1.848956 0.000000 5 H 2.131102 1.098757 3.120381 2.513594 0.000000 6 H 2.130957 1.098478 2.513590 3.120383 1.848956 7 C 3.071533 3.664117 3.361653 2.817845 3.937461 8 C 3.579698 3.838646 4.193332 3.204093 3.729111 9 H 3.564340 4.427369 3.661242 3.126689 4.779683 10 H 2.674686 3.177426 2.761361 2.827994 3.684088 11 H 4.357581 4.703552 5.004964 3.749618 4.472129 12 C 3.838894 3.579541 4.607128 3.729764 3.203972 13 C 3.664147 3.071609 4.342890 3.937903 2.818560 14 H 4.703987 4.357355 5.567223 4.473188 3.749364 15 H 4.427479 3.564481 5.144787 4.780398 3.127806 16 H 3.177105 2.674924 3.632356 3.683940 2.828927 6 7 8 9 10 6 H 0.000000 7 C 4.343269 0.000000 8 C 4.606952 1.335550 0.000000 9 H 5.145269 1.097727 2.130131 0.000000 10 H 3.633180 1.098282 2.143195 1.851921 0.000000 11 H 5.566855 2.114773 1.105329 2.464667 3.115371 12 C 4.192835 2.478782 1.449271 3.474588 2.793890 13 C 3.361226 3.008870 2.478782 4.104783 2.806395 14 H 5.004221 3.404387 2.156398 4.286477 3.866409 15 H 3.660568 4.104783 3.474588 5.199374 3.867148 16 H 2.761408 2.806394 2.793888 3.867147 2.216655 11 12 13 14 15 11 H 0.000000 12 C 2.156398 0.000000 13 C 3.404387 1.335550 0.000000 14 H 2.365535 1.105329 2.114773 0.000000 15 H 4.286477 2.130131 1.097727 2.464667 0.000000 16 H 3.866406 2.143194 1.098282 3.115370 1.851922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845441 2.2997331 1.6596223 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8746853862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000435 -0.000001 -0.000092 Rot= 1.000000 -0.000001 0.000302 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775636403339E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035693 0.000128292 0.000127172 2 6 -0.001035675 -0.000133281 0.000126949 3 1 -0.000102992 -0.000074396 -0.000199701 4 1 -0.000072193 -0.000075626 0.000220522 5 1 -0.000072607 0.000074941 0.000220522 6 1 -0.000103402 0.000074250 -0.000199728 7 6 0.000246993 -0.000057764 -0.000412325 8 6 0.000843538 0.000059307 0.000304523 9 1 0.000023617 -0.000003569 -0.000025440 10 1 0.000011882 0.000016996 -0.000132303 11 1 0.000085125 -0.000015827 0.000117543 12 6 0.000844099 -0.000055323 0.000304875 13 6 0.000246640 0.000059009 -0.000412439 14 1 0.000085046 0.000016302 0.000117736 15 1 0.000023626 0.000003697 -0.000025392 16 1 0.000011997 -0.000017008 -0.000132512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035693 RMS 0.000309876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000170 at pt 15 Maximum DWI gradient std dev = 0.079490615 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.47917 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111416 0.658320 -0.353959 2 6 0 -2.108095 -0.668164 -0.354723 3 1 0 -2.672173 1.250059 0.382359 4 1 0 -1.547109 1.253634 -1.085178 5 1 0 -1.540823 -1.259802 -1.086628 6 1 0 -2.665878 -1.263551 0.380914 7 6 0 0.715523 1.506231 0.549470 8 6 0 1.493477 0.728110 -0.207455 9 1 0 0.769362 2.601601 0.501780 10 1 0 -0.026965 1.108546 1.254355 11 1 0 2.215100 1.187809 -0.907248 12 6 0 1.496904 -0.721175 -0.207331 13 6 0 0.722563 -1.502836 0.549650 14 1 0 2.220762 -1.177575 -0.906975 15 1 0 0.781590 -2.597948 0.502158 16 1 0 -0.021879 -1.108546 1.254381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326488 0.000000 3 H 1.098531 2.130975 0.000000 4 H 1.098873 2.131097 1.849175 0.000000 5 H 2.131096 1.098872 3.120462 2.513444 0.000000 6 H 2.130975 1.098531 2.513619 3.120463 1.849174 7 C 3.086539 3.676734 3.401476 2.802746 3.926685 8 C 3.608543 3.865564 4.239452 3.208073 3.732522 9 H 3.578758 4.438999 3.699337 3.114721 4.771837 10 H 2.671013 3.174418 2.788822 2.793797 3.658011 11 H 4.393772 4.737081 5.054939 3.766990 4.486640 12 C 3.865808 3.608400 4.649162 3.733162 3.207970 13 C 3.676757 3.086615 4.373861 3.927111 2.803461 14 H 4.737520 4.393573 5.612184 4.487693 3.766771 15 H 4.439110 3.578909 5.172040 4.772542 3.115843 16 H 3.174072 2.671226 3.653423 3.657834 2.794708 6 7 8 9 10 6 H 0.000000 7 C 4.374241 0.000000 8 C 4.648992 1.335522 0.000000 9 H 5.172513 1.097729 2.130100 0.000000 10 H 3.654259 1.098319 2.143214 1.851950 0.000000 11 H 5.611816 2.114746 1.105339 2.464615 3.115392 12 C 4.238981 2.478838 1.449289 3.474621 2.794026 13 C 3.401068 3.009075 2.478838 4.104983 2.806728 14 H 5.054236 3.404378 2.156365 4.286412 3.866520 15 H 3.698696 4.104983 3.474621 5.199563 3.867513 16 H 2.788853 2.806727 2.794024 3.867513 2.217098 11 12 13 14 15 11 H 0.000000 12 C 2.156365 0.000000 13 C 3.404378 1.335522 0.000000 14 H 2.365391 1.105339 2.114746 0.000000 15 H 4.286412 2.130099 1.097729 2.464615 0.000000 16 H 3.866518 2.143213 1.098319 3.115392 1.851951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997389 2.2715237 1.6424530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7261707237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000428 -0.000001 -0.000091 Rot= 1.000000 -0.000001 0.000313 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773855887004E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000987794 0.000156595 0.000135585 2 6 -0.000987552 -0.000161350 0.000135432 3 1 -0.000079735 -0.000090712 -0.000233990 4 1 -0.000087612 -0.000092005 0.000255400 5 1 -0.000088098 0.000091207 0.000255453 6 1 -0.000080214 0.000090716 -0.000233973 7 6 0.000234063 -0.000059705 -0.000415664 8 6 0.000806939 0.000060122 0.000298587 9 1 0.000021537 -0.000003544 -0.000026341 10 1 0.000013411 0.000016137 -0.000129326 11 1 0.000079431 -0.000015662 0.000115674 12 6 0.000807564 -0.000056345 0.000299027 13 6 0.000233634 0.000060913 -0.000415898 14 1 0.000079344 0.000016129 0.000115927 15 1 0.000021549 0.000003664 -0.000026288 16 1 0.000013534 -0.000016160 -0.000129605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987794 RMS 0.000301644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097576758 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.72858 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126658 0.658269 -0.351821 2 6 0 -2.123344 -0.668187 -0.352585 3 1 0 -2.709525 1.250008 0.367208 4 1 0 -1.540242 1.253547 -1.065658 5 1 0 -1.533969 -1.259704 -1.067107 6 1 0 -2.703243 -1.263658 0.365763 7 6 0 0.718723 1.506324 0.543416 8 6 0 1.506395 0.728150 -0.203290 9 1 0 0.773420 2.601689 0.496571 10 1 0 -0.033111 1.108714 1.238422 11 1 0 2.237266 1.187801 -0.893462 12 6 0 1.509829 -0.721153 -0.203159 13 6 0 0.725761 -1.502914 0.543591 14 1 0 2.242953 -1.177460 -0.893161 15 1 0 0.785657 -2.598017 0.496957 16 1 0 -0.028048 -1.108745 1.238419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326461 0.000000 3 H 1.098586 2.131005 0.000000 4 H 1.099000 2.131089 1.849416 0.000000 5 H 2.131088 1.098999 3.120553 2.513259 0.000000 6 H 2.131005 1.098586 2.513674 3.120554 1.849415 7 C 3.101103 3.688992 3.442329 2.784949 3.913990 8 C 3.636760 3.891922 4.286232 3.209630 3.733840 9 H 3.592646 4.450214 3.738272 3.100175 4.762299 10 H 2.667342 3.171396 2.818185 2.757029 3.630075 11 H 4.429178 4.769923 5.105281 3.782003 4.499183 12 C 3.892165 3.636631 4.691880 3.734472 3.209540 13 C 3.689007 3.101178 4.405778 3.914401 2.785656 14 H 4.770372 4.429010 5.657576 4.500235 3.781819 15 H 4.450327 3.592806 5.200041 4.762994 3.101296 16 H 3.171020 2.667518 3.676009 3.629865 2.757904 6 7 8 9 10 6 H 0.000000 7 C 4.406156 0.000000 8 C 4.691714 1.335496 0.000000 9 H 5.200501 1.097730 2.130072 0.000000 10 H 3.676858 1.098354 2.143231 1.851975 0.000000 11 H 5.657202 2.114721 1.105345 2.464572 3.115413 12 C 4.285786 2.478886 1.449307 3.474651 2.794142 13 C 3.441938 3.009246 2.478885 4.105150 2.807005 14 H 5.104623 3.404368 2.156337 4.286356 3.866614 15 H 3.737666 4.105149 3.474651 5.199721 3.867817 16 H 2.818190 2.807005 2.794141 3.867817 2.217464 11 12 13 14 15 11 H 0.000000 12 C 2.156337 0.000000 13 C 3.404368 1.335496 0.000000 14 H 2.365268 1.105346 2.114722 0.000000 15 H 4.286357 2.130072 1.097730 2.464573 0.000000 16 H 3.866611 2.143230 1.098354 3.115412 1.851976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154664 2.2444669 1.6258344 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5855501182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000421 -0.000001 -0.000089 Rot= 1.000000 -0.000001 0.000321 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772113369114E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946830 0.000186456 0.000139910 2 6 -0.000946315 -0.000191020 0.000139828 3 1 -0.000052214 -0.000108048 -0.000268630 4 1 -0.000108493 -0.000109206 0.000289467 5 1 -0.000109061 0.000108282 0.000289588 6 1 -0.000052771 0.000108216 -0.000268556 7 6 0.000227452 -0.000059924 -0.000412232 8 6 0.000771124 0.000059514 0.000290121 9 1 0.000020051 -0.000003424 -0.000026846 10 1 0.000014838 0.000014883 -0.000123976 11 1 0.000074271 -0.000015125 0.000112037 12 6 0.000771802 -0.000055949 0.000290660 13 6 0.000226941 0.000061133 -0.000412607 14 1 0.000074174 0.000015586 0.000112358 15 1 0.000020062 0.000003540 -0.000026791 16 1 0.000014970 -0.000014917 -0.000124330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946830 RMS 0.000295013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118827825 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.97800 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141644 0.658221 -0.349625 2 6 0 -2.138335 -0.668210 -0.350386 3 1 0 -2.747687 1.249969 0.350056 4 1 0 -1.532087 1.253442 -1.044069 5 1 0 -1.525822 -1.259586 -1.045511 6 1 0 -2.741415 -1.263777 0.348616 7 6 0 0.721930 1.506399 0.537360 8 6 0 1.519035 0.728190 -0.199185 9 1 0 0.777313 2.601762 0.491239 10 1 0 -0.038739 1.108842 1.222767 11 1 0 2.258770 1.187803 -0.879878 12 6 0 1.522476 -0.721132 -0.199045 13 6 0 0.728963 -1.502975 0.537529 14 1 0 2.264488 -1.177357 -0.879541 15 1 0 0.789560 -2.598072 0.491632 16 1 0 -0.033705 -1.108902 1.222726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326436 0.000000 3 H 1.098639 2.131042 0.000000 4 H 1.099136 2.131075 1.849670 0.000000 5 H 2.131074 1.099134 3.120645 2.513037 0.000000 6 H 2.131042 1.098639 2.513754 3.120646 1.849668 7 C 3.115478 3.701099 3.484118 2.765050 3.899814 8 C 3.664436 3.917799 4.333454 3.209216 3.733454 9 H 3.606205 4.461172 3.777950 3.083580 4.751425 10 H 2.664148 3.168758 2.849551 2.718372 3.600827 11 H 4.463773 4.802050 5.155697 3.794979 4.510021 12 C 3.918043 3.664320 4.735086 3.734082 3.209137 13 C 3.701107 3.115546 4.438574 3.900210 2.765739 14 H 4.802515 4.463640 5.703132 4.511079 3.794832 15 H 4.461290 3.606373 5.228725 4.752113 3.084695 16 H 3.168346 2.664274 3.700205 3.600580 2.719194 6 7 8 9 10 6 H 0.000000 7 C 4.438948 0.000000 8 C 4.734918 1.335471 0.000000 9 H 5.229166 1.097732 2.130048 0.000000 10 H 3.701070 1.098386 2.143245 1.851995 0.000000 11 H 5.702744 2.114698 1.105349 2.464540 3.115430 12 C 4.333032 2.478923 1.449326 3.474677 2.794234 13 C 3.483738 3.009383 2.478923 4.105283 2.807224 14 H 5.155085 3.404356 2.156315 4.286312 3.866686 15 H 3.777377 4.105283 3.474677 5.199848 3.868055 16 H 2.849517 2.807225 2.794233 3.868055 2.217750 11 12 13 14 15 11 H 0.000000 12 C 2.156315 0.000000 13 C 3.404356 1.335471 0.000000 14 H 2.365167 1.105350 2.114698 0.000000 15 H 4.286312 2.130048 1.097732 2.464540 0.000000 16 H 3.866684 2.143245 1.098386 3.115430 1.851996 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315259 2.2183164 1.6096754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4509700221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000414 -0.000001 -0.000087 Rot= 1.000000 -0.000001 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770408746863E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913512 0.000215336 0.000139061 2 6 -0.000912690 -0.000219744 0.000139057 3 1 -0.000021421 -0.000124994 -0.000300139 4 1 -0.000133828 -0.000125679 0.000318979 5 1 -0.000134481 0.000124629 0.000319177 6 1 -0.000022058 0.000125322 -0.000299995 7 6 0.000227892 -0.000058306 -0.000400235 8 6 0.000735927 0.000057326 0.000278545 9 1 0.000019235 -0.000003215 -0.000026806 10 1 0.000016205 0.000013245 -0.000116053 11 1 0.000069650 -0.000014192 0.000106412 12 6 0.000736645 -0.000053973 0.000279189 13 6 0.000227301 0.000059554 -0.000400768 14 1 0.000069546 0.000014651 0.000106806 15 1 0.000019249 0.000003329 -0.000026743 16 1 0.000016339 -0.000013288 -0.000116487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913512 RMS 0.000289554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138344409 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.22742 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156524 0.658173 -0.347463 2 6 0 -2.153218 -0.668234 -0.348218 3 1 0 -2.786353 1.249939 0.330943 4 1 0 -1.523276 1.253322 -1.020657 5 1 0 -1.517014 -1.259452 -1.022088 6 1 0 -2.780087 -1.263904 0.329511 7 6 0 0.725287 1.506457 0.531430 8 6 0 1.531406 0.728230 -0.195173 9 1 0 0.781179 2.601819 0.485890 10 1 0 -0.043587 1.108929 1.207681 11 1 0 2.279506 1.187815 -0.866685 12 6 0 1.534857 -0.721111 -0.195023 13 6 0 0.732314 -1.503018 0.531588 14 1 0 2.285261 -1.177267 -0.866303 15 1 0 0.793435 -2.598110 0.486291 16 1 0 -0.038590 -1.109014 1.207592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326411 0.000000 3 H 1.098683 2.131081 0.000000 4 H 1.099271 2.131051 1.849919 0.000000 5 H 2.131051 1.099270 3.120729 2.512782 0.000000 6 H 2.131081 1.098683 2.513851 3.120730 1.849917 7 C 3.129996 3.713334 3.526700 2.743918 3.884788 8 C 3.691738 3.943347 4.380870 3.207527 3.731961 9 H 3.619715 4.472099 3.818230 3.065720 4.739736 10 H 2.661983 3.166965 2.882936 2.678772 3.571005 11 H 4.497607 4.833504 5.205871 3.806461 4.519605 12 C 3.943597 3.691634 4.778550 3.732591 3.207455 13 C 3.713336 3.130051 4.472141 3.885172 2.744579 14 H 4.833993 4.497512 5.748564 4.520679 3.806352 15 H 4.472224 3.619889 5.257994 4.740419 3.066821 16 H 3.166511 2.662045 3.726040 3.570717 2.679522 6 7 8 9 10 6 H 0.000000 7 C 4.472507 0.000000 8 C 4.778375 1.335446 0.000000 9 H 5.258411 1.097732 2.130029 0.000000 10 H 3.726922 1.098414 2.143253 1.852011 0.000000 11 H 5.748155 2.114675 1.105350 2.464518 3.115441 12 C 4.380469 2.478950 1.449345 3.474700 2.794299 13 C 3.526326 3.009483 2.478950 4.105382 2.807381 14 H 5.205307 3.404342 2.156300 4.286278 3.866733 15 H 3.817689 4.105381 3.474699 5.199944 3.868223 16 H 2.882850 2.807382 2.794299 3.868224 2.217948 11 12 13 14 15 11 H 0.000000 12 C 2.156300 0.000000 13 C 3.404342 1.335446 0.000000 14 H 2.365088 1.105351 2.114676 0.000000 15 H 4.286278 2.130029 1.097732 2.464518 0.000000 16 H 3.866732 2.143253 1.098414 3.115442 1.852012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476648 2.1927465 1.5938455 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3197743571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000408 -0.000001 -0.000086 Rot= 1.000000 -0.000001 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768746120396E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888123 0.000239902 0.000132146 2 6 -0.000886995 -0.000244188 0.000132218 3 1 0.000010512 -0.000139659 -0.000324340 4 1 -0.000161326 -0.000139440 0.000339702 5 1 -0.000162062 0.000138275 0.000339975 6 1 0.000009796 0.000140130 -0.000324119 7 6 0.000235577 -0.000054916 -0.000378348 8 6 0.000701216 0.000053539 0.000263477 9 1 0.000019152 -0.000002933 -0.000026054 10 1 0.000017573 0.000011302 -0.000105670 11 1 0.000065518 -0.000012887 0.000098762 12 6 0.000701958 -0.000050404 0.000264227 13 6 0.000234924 0.000056241 -0.000379036 14 1 0.000065399 0.000013344 0.000099222 15 1 0.000019161 0.000003047 -0.000025994 16 1 0.000017720 -0.000011352 -0.000106167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888123 RMS 0.000284524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.158204089 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.47685 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171492 0.658125 -0.345436 2 6 0 -2.168186 -0.668258 -0.346184 3 1 0 -2.825165 1.249914 0.310055 4 1 0 -1.514570 1.253190 -0.995839 5 1 0 -1.508308 -1.259308 -0.997252 6 1 0 -2.818900 -1.264035 0.308638 7 6 0 0.728956 1.506496 0.525759 8 6 0 1.543545 0.728269 -0.191289 9 1 0 0.785184 2.601859 0.480654 10 1 0 -0.047398 1.108971 1.193449 11 1 0 2.299401 1.187835 -0.854068 12 6 0 1.547006 -0.721091 -0.191127 13 6 0 0.735976 -1.503040 0.525906 14 1 0 2.305198 -1.177190 -0.853633 15 1 0 0.797449 -2.598132 0.481063 16 1 0 -0.042443 -1.109078 1.193306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326387 0.000000 3 H 1.098713 2.131115 0.000000 4 H 1.099396 2.131016 1.850143 0.000000 5 H 2.131016 1.099395 3.120794 2.512506 0.000000 6 H 2.131115 1.098713 2.513957 3.120794 1.850141 7 C 3.145047 3.726027 3.569894 2.722652 3.869701 8 C 3.718895 3.968782 4.428214 3.205450 3.730126 9 H 3.633519 4.483272 3.858948 3.047590 4.727888 10 H 2.661430 3.166506 2.918260 2.639389 3.541494 11 H 4.530804 4.864398 5.255493 3.817164 4.528538 12 C 3.969040 3.718803 4.822025 3.730763 3.205380 13 C 3.726022 3.145085 4.506336 3.870073 2.723275 14 H 4.864915 4.530749 5.793585 4.529635 3.817093 15 H 4.483406 3.633696 5.287725 4.728568 3.048669 16 H 3.166005 2.661417 3.753467 3.541161 2.640052 6 7 8 9 10 6 H 0.000000 7 C 4.506691 0.000000 8 C 4.821838 1.335422 0.000000 9 H 5.288114 1.097732 2.130014 0.000000 10 H 3.754367 1.098436 2.143253 1.852022 0.000000 11 H 5.793147 2.114654 1.105348 2.464508 3.115447 12 C 4.427831 2.478967 1.449364 3.474718 2.794334 13 C 3.569519 3.009545 2.478967 4.105444 2.807471 14 H 5.254978 3.404326 2.156290 4.286255 3.866754 15 H 3.858435 4.105443 3.474717 5.200006 3.868317 16 H 2.918109 2.807473 2.794334 3.868319 2.218055 11 12 13 14 15 11 H 0.000000 12 C 2.156290 0.000000 13 C 3.404326 1.335422 0.000000 14 H 2.365032 1.105349 2.114655 0.000000 15 H 4.286255 2.130014 1.097732 2.464508 0.000000 16 H 3.866753 2.143253 1.098437 3.115448 1.852023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2635880 2.1673814 1.5781870 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1886784786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000405 -0.000001 -0.000085 Rot= 1.000000 -0.000001 0.000320 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767133176285E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870017 0.000256696 0.000118851 2 6 -0.000868637 -0.000260890 0.000118985 3 1 0.000040412 -0.000150005 -0.000337324 4 1 -0.000187517 -0.000148482 0.000348046 5 1 -0.000188320 0.000147225 0.000348377 6 1 0.000039627 0.000150587 -0.000337033 7 6 0.000249682 -0.000050009 -0.000346375 8 6 0.000666940 0.000048311 0.000244908 9 1 0.000019782 -0.000002608 -0.000024482 10 1 0.000018979 0.000009203 -0.000093329 11 1 0.000061807 -0.000011286 0.000089312 12 6 0.000667667 -0.000045374 0.000245718 13 6 0.000249005 0.000051424 -0.000347179 14 1 0.000061681 0.000011732 0.000089807 15 1 0.000019786 0.000002722 -0.000024430 16 1 0.000019123 -0.000009248 -0.000093854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870017 RMS 0.000278986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175448847 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.72627 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186750 0.658077 -0.343651 2 6 0 -2.183443 -0.668282 -0.344389 3 1 0 -2.863738 1.249888 0.287728 4 1 0 -1.506760 1.253055 -0.970165 5 1 0 -1.500495 -1.259165 -0.971559 6 1 0 -2.857470 -1.264163 0.286329 7 6 0 0.733098 1.506516 0.520485 8 6 0 1.555497 0.728308 -0.187565 9 1 0 0.789505 2.601882 0.475678 10 1 0 -0.049946 1.108968 1.180333 11 1 0 2.318415 1.187866 -0.842201 12 6 0 1.558969 -0.721072 -0.187390 13 6 0 0.740108 -1.503041 0.520618 14 1 0 2.324256 -1.177127 -0.841711 15 1 0 0.801779 -2.598135 0.476094 16 1 0 -0.045036 -1.109090 1.180129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326363 0.000000 3 H 1.098723 2.131138 0.000000 4 H 1.099502 2.130969 1.850323 0.000000 5 H 2.130969 1.099501 3.120830 2.512228 0.000000 6 H 2.131137 1.098723 2.514059 3.120830 1.850321 7 C 3.161027 3.739513 3.613483 2.702451 3.855402 8 C 3.746159 3.994337 4.475219 3.203941 3.728777 9 H 3.647982 4.494986 3.899923 3.030286 4.716596 10 H 2.663036 3.167839 2.955339 2.601482 3.513230 11 H 4.563523 4.894877 5.304271 3.827870 4.537485 12 C 3.994606 3.746075 4.865260 3.729424 3.203871 13 C 3.739503 3.161045 4.540987 3.855763 2.703029 14 H 4.895428 4.563508 5.837921 4.538609 3.827834 15 H 4.495130 3.648160 5.317779 4.717274 3.031337 16 H 3.167289 2.662940 3.782358 3.512852 2.602046 6 7 8 9 10 6 H 0.000000 7 C 4.541329 0.000000 8 C 4.865059 1.335397 0.000000 9 H 5.318138 1.097732 2.130004 0.000000 10 H 3.783277 1.098454 2.143244 1.852028 0.000000 11 H 5.837449 2.114635 1.105344 2.464510 3.115445 12 C 4.474851 2.478971 1.449383 3.474731 2.794337 13 C 3.613104 3.009565 2.478971 4.105466 2.807490 14 H 5.303804 3.404307 2.156288 4.286243 3.866746 15 H 3.899435 4.105465 3.474730 5.200031 3.868333 16 H 2.955117 2.807492 2.794337 3.868335 2.218063 11 12 13 14 15 11 H 0.000000 12 C 2.156288 0.000000 13 C 3.404307 1.335397 0.000000 14 H 2.365000 1.105345 2.114636 0.000000 15 H 4.286244 2.130003 1.097732 2.464510 0.000000 16 H 3.866746 2.143244 1.098454 3.115447 1.852030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2789803 2.1418555 1.5625438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0542228130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Test IRC.chk" B after Tr= -0.000403 -0.000001 -0.000084 Rot= 1.000000 -0.000001 0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765579016691E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000857185 0.000263158 0.000099874 2 6 -0.000855648 -0.000267275 0.000100057 3 1 0.000064712 -0.000154419 -0.000336812 4 1 -0.000208461 -0.000151422 0.000342461 5 1 -0.000209300 0.000150107 0.000342817 6 1 0.000063885 0.000155071 -0.000336472 7 6 0.000268028 -0.000044011 -0.000305855 8 6 0.000633138 0.000041963 0.000223324 9 1 0.000020989 -0.000002266 -0.000022111 10 1 0.000020367 0.000007130 -0.000079888 11 1 0.000058456 -0.000009499 0.000078571 12 6 0.000633835 -0.000039201 0.000224167 13 6 0.000267355 0.000045516 -0.000306737 14 1 0.000058343 0.000009926 0.000079077 15 1 0.000020996 0.000002383 -0.000022058 16 1 0.000020491 -0.000007161 -0.000080414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857185 RMS 0.000272106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188303551 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 9.97567 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03510 -9.97567 2 -0.03494 -9.72627 3 -0.03478 -9.47685 4 -0.03461 -9.22742 5 -0.03444 -8.97800 6 -0.03427 -8.72858 7 -0.03409 -8.47917 8 -0.03391 -8.22976 9 -0.03372 -7.98035 10 -0.03353 -7.73094 11 -0.03333 -7.48152 12 -0.03312 -7.23210 13 -0.03291 -6.98268 14 -0.03269 -6.73326 15 -0.03245 -6.48383 16 -0.03221 -6.23441 17 -0.03195 -5.98499 18 -0.03168 -5.73557 19 -0.03139 -5.48615 20 -0.03108 -5.23675 21 -0.03074 -4.98736 22 -0.03038 -4.73798 23 -0.02999 -4.48862 24 -0.02954 -4.23928 25 -0.02904 -3.98995 26 -0.02845 -3.74062 27 -0.02777 -3.49128 28 -0.02696 -3.24192 29 -0.02600 -2.99253 30 -0.02484 -2.74312 31 -0.02347 -2.49370 32 -0.02186 -2.24427 33 -0.01996 -1.99484 34 -0.01777 -1.74543 35 -0.01526 -1.49605 36 -0.01246 -1.24670 37 -0.00942 -0.99736 38 -0.00626 -0.74804 39 -0.00328 -0.49872 40 -0.00095 -0.24940 41 0.00000 0.00000 42 -0.00116 0.24947 43 -0.00472 0.49886 44 -0.01037 0.74826 45 -0.01758 0.99766 46 -0.02587 1.24705 47 -0.03493 1.49644 48 -0.04452 1.74585 49 -0.05448 1.99526 50 -0.06462 2.24468 51 -0.07475 2.49411 52 -0.08462 2.74354 53 -0.09392 2.99297 54 -0.10232 3.24240 55 -0.10941 3.49179 56 -0.11476 3.74104 57 -0.11805 3.98910 58 -0.11953 4.22771 59 -0.12039 4.47453 60 -0.12107 4.72388 61 -0.12159 4.97333 62 -0.12199 5.22278 63 -0.12228 5.47224 64 -0.12248 5.72169 65 -0.12260 5.97116 66 -0.12265 6.22067 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186750 0.658077 -0.343651 2 6 0 -2.183443 -0.668282 -0.344389 3 1 0 -2.863738 1.249888 0.287728 4 1 0 -1.506760 1.253055 -0.970165 5 1 0 -1.500495 -1.259165 -0.971559 6 1 0 -2.857470 -1.264163 0.286329 7 6 0 0.733098 1.506516 0.520485 8 6 0 1.555497 0.728308 -0.187565 9 1 0 0.789505 2.601882 0.475678 10 1 0 -0.049946 1.108968 1.180333 11 1 0 2.318415 1.187866 -0.842201 12 6 0 1.558969 -0.721072 -0.187390 13 6 0 0.740108 -1.503041 0.520618 14 1 0 2.324256 -1.177127 -0.841711 15 1 0 0.801779 -2.598135 0.476094 16 1 0 -0.045036 -1.109090 1.180129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326363 0.000000 3 H 1.098723 2.131138 0.000000 4 H 1.099502 2.130969 1.850323 0.000000 5 H 2.130969 1.099501 3.120830 2.512228 0.000000 6 H 2.131137 1.098723 2.514059 3.120830 1.850321 7 C 3.161027 3.739513 3.613483 2.702451 3.855402 8 C 3.746159 3.994337 4.475219 3.203941 3.728777 9 H 3.647982 4.494986 3.899923 3.030286 4.716596 10 H 2.663036 3.167839 2.955339 2.601482 3.513230 11 H 4.563523 4.894877 5.304271 3.827870 4.537485 12 C 3.994606 3.746075 4.865260 3.729424 3.203871 13 C 3.739503 3.161045 4.540987 3.855763 2.703029 14 H 4.895428 4.563508 5.837921 4.538609 3.827834 15 H 4.495130 3.648160 5.317779 4.717274 3.031337 16 H 3.167289 2.662940 3.782358 3.512852 2.602046 6 7 8 9 10 6 H 0.000000 7 C 4.541329 0.000000 8 C 4.865059 1.335397 0.000000 9 H 5.318138 1.097732 2.130004 0.000000 10 H 3.783277 1.098454 2.143244 1.852028 0.000000 11 H 5.837449 2.114635 1.105344 2.464510 3.115445 12 C 4.474851 2.478971 1.449383 3.474731 2.794337 13 C 3.613104 3.009565 2.478971 4.105466 2.807490 14 H 5.303804 3.404307 2.156288 4.286243 3.866746 15 H 3.899435 4.105465 3.474730 5.200031 3.868333 16 H 2.955117 2.807492 2.794337 3.868335 2.218063 11 12 13 14 15 11 H 0.000000 12 C 2.156288 0.000000 13 C 3.404307 1.335397 0.000000 14 H 2.365000 1.105345 2.114636 0.000000 15 H 4.286244 2.130003 1.097732 2.464510 0.000000 16 H 3.866746 2.143244 1.098454 3.115447 1.852030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2789803 2.1418555 1.5625438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32833 -1.21545 -1.12506 -0.88713 -0.80349 Alpha occ. eigenvalues -- -0.69863 -0.61891 -0.57878 -0.55111 -0.52281 Alpha occ. eigenvalues -- -0.51305 -0.44708 -0.44054 -0.43724 -0.43317 Alpha occ. eigenvalues -- -0.38324 -0.34199 Alpha virt. eigenvalues -- 0.01796 0.05410 0.08603 0.14580 0.14627 Alpha virt. eigenvalues -- 0.14948 0.15841 0.16345 0.17026 0.18829 Alpha virt. eigenvalues -- 0.18845 0.19065 0.20632 0.20903 0.21178 Alpha virt. eigenvalues -- 0.21462 0.22078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.220908 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893347 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885635 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885634 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893347 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.208932 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138023 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.888462 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883251 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.881438 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138028 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.208927 0.000000 0.000000 0.000000 14 H 0.000000 0.881438 0.000000 0.000000 15 H 0.000000 0.000000 0.888461 0.000000 16 H 0.000000 0.000000 0.000000 0.883249 Mulliken charges: 1 1 C -0.220921 2 C -0.220908 3 H 0.106653 4 H 0.114365 5 H 0.114366 6 H 0.106653 7 C -0.208932 8 C -0.138023 9 H 0.111538 10 H 0.116749 11 H 0.118562 12 C -0.138028 13 C -0.208927 14 H 0.118562 15 H 0.111539 16 H 0.116751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000097 2 C 0.000111 7 C 0.019356 8 C -0.019461 12 C -0.019466 13 C 0.019363 APT charges: 1 1 C -0.220921 2 C -0.220908 3 H 0.106653 4 H 0.114365 5 H 0.114366 6 H 0.106653 7 C -0.208932 8 C -0.138023 9 H 0.111538 10 H 0.116749 11 H 0.118562 12 C -0.138028 13 C -0.208927 14 H 0.118562 15 H 0.111539 16 H 0.116751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000097 2 C 0.000111 7 C 0.019356 8 C -0.019461 12 C -0.019466 13 C 0.019363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0458 Y= -0.0002 Z= 0.0351 Tot= 0.0577 N-N= 1.330542228130D+02 E-N=-2.221016326656D+02 KE=-2.120168117883D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 28.357 -0.069 57.081 -17.389 -0.033 22.823 This type of calculation cannot be archived. REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 16:00:40 2015.