Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1 _opt4_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=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 -1.25944 -0.70688 -0.28511 H -1.84493 -1.22477 -1.04429 C -0.37803 -1.41065 0.50966 H -0.06287 -1.04032 1.4802 H -0.26316 -2.48093 0.40078 C -0.3812 1.40986 0.50976 H -0.06466 1.03996 1.48001 H -0.26882 2.48043 0.40116 C -1.26112 0.70422 -0.28496 H -1.84805 1.22091 -1.04386 C 1.45567 0.69242 -0.25427 H 1.29107 1.2442 -1.1719 H 1.98233 1.24945 0.51045 C 1.45734 -0.68935 -0.25385 H 1.98546 -1.24455 0.5112 H 1.29431 -1.24209 -1.17118 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 = 200 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 -1.259441 -0.706876 -0.285108 2 1 0 -1.844931 -1.224774 -1.044292 3 6 0 -0.378030 -1.410650 0.509656 4 1 0 -0.062865 -1.040318 1.480202 5 1 0 -0.263163 -2.480933 0.400782 6 6 0 -0.381196 1.409859 0.509758 7 1 0 -0.064658 1.039963 1.480012 8 1 0 -0.268819 2.480428 0.401158 9 6 0 -1.261124 0.704216 -0.284956 10 1 0 -1.848046 1.220905 -1.043858 11 6 0 1.455667 0.692424 -0.254265 12 1 0 1.291069 1.244195 -1.171899 13 1 0 1.982329 1.249451 0.510445 14 6 0 1.457344 -0.689353 -0.253846 15 1 0 1.985462 -1.244550 0.511197 16 1 0 1.294305 -1.242088 -1.171183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379795 2.145018 0.000000 4 H 2.158540 3.095618 1.085557 0.000000 5 H 2.147159 2.483579 1.081921 1.811253 0.000000 6 C 2.425633 3.391000 2.820511 2.654518 3.894107 7 H 2.755830 3.830211 2.654298 2.080282 3.687933 8 H 3.407521 4.278081 3.894122 3.688144 4.961364 9 C 1.411093 2.153700 2.425680 2.755904 3.407541 10 H 2.153717 2.445681 3.391082 3.830258 4.278136 11 C 3.054636 3.897915 2.892912 2.883871 3.667923 12 H 3.331393 3.993318 3.558331 3.753102 4.331921 13 H 3.869004 4.815279 3.556323 3.219672 4.355459 14 C 2.717021 3.437514 2.114664 2.332624 2.568743 15 H 3.384168 4.134229 2.369322 2.275154 2.568492 16 H 2.755576 3.141847 2.377044 2.985375 2.536044 6 7 8 9 10 6 C 0.000000 7 H 1.085547 0.000000 8 H 1.081915 1.811228 0.000000 9 C 1.379774 2.158557 2.147173 0.000000 10 H 2.145012 3.095664 2.483632 1.089668 0.000000 11 C 2.114831 2.332357 2.569122 2.716990 3.437625 12 H 2.377369 2.985354 2.536933 2.755346 3.141812 13 H 2.368962 2.274665 2.568057 3.383775 4.133817 14 C 2.893097 2.883277 3.668267 3.055007 3.898565 15 H 3.556256 3.218788 4.355382 3.869350 4.815854 16 H 3.558889 3.752782 4.332752 3.332224 3.994611 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082790 1.818832 0.000000 14 C 1.381778 2.146876 2.149119 0.000000 15 H 2.149066 3.083642 2.494003 1.082794 0.000000 16 H 2.146884 2.486285 3.083669 1.083330 1.818820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992219 3.8660972 2.4555982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471335434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860213818 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153943 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268419 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850797 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268505 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865332 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856136 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862544 0.000000 0.000000 0.000000 14 C 0.000000 4.280362 0.000000 0.000000 15 H 0.000000 0.000000 0.862549 0.000000 16 H 0.000000 0.000000 0.000000 0.856132 Mulliken charges: 1 1 C -0.153943 2 H 0.137507 3 C -0.268419 4 H 0.149203 5 H 0.134660 6 C -0.268505 7 H 0.149218 8 H 0.134668 9 C -0.153850 10 H 0.137502 11 C -0.280318 12 H 0.143864 13 H 0.137456 14 C -0.280362 15 H 0.137451 16 H 0.143868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 3 C 0.015445 6 C 0.015381 9 C -0.016349 11 C 0.001002 14 C 0.000957 APT charges: 1 1 C -0.153943 2 H 0.137507 3 C -0.268419 4 H 0.149203 5 H 0.134660 6 C -0.268505 7 H 0.149218 8 H 0.134668 9 C -0.153850 10 H 0.137502 11 C -0.280318 12 H 0.143864 13 H 0.137456 14 C -0.280362 15 H 0.137451 16 H 0.143868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 3 C 0.015445 6 C 0.015381 9 C -0.016349 11 C 0.001002 14 C 0.000957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471335434D+02 E-N=-2.461441673038D+02 KE=-2.102704933979D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 -0.010 60.151 7.646 0.008 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029608 -0.000049121 0.000019605 2 1 -0.000004350 -0.000002695 0.000004643 3 6 -0.000038797 0.000013944 -0.000013812 4 1 -0.000007067 -0.000001271 0.000004531 5 1 -0.000001478 0.000001175 -0.000001125 6 6 -0.000033533 -0.000014934 -0.000010757 7 1 -0.000021625 0.000004399 0.000017248 8 1 -0.000000205 -0.000002295 -0.000006361 9 6 0.000030231 0.000041422 0.000017793 10 1 -0.000001801 0.000001904 0.000002341 11 6 0.000006916 -0.000045540 -0.000008392 12 1 0.000008849 0.000002686 0.000000926 13 1 0.000017781 -0.000003849 -0.000009550 14 6 0.000002932 0.000055757 -0.000011864 15 1 0.000001516 -0.000001417 -0.000003570 16 1 0.000011021 -0.000000166 -0.000001656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055757 RMS 0.000018842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231184 -0.712689 -0.278593 2 1 0 -1.813074 -1.222087 -1.046709 3 6 0 -0.368691 -1.415504 0.518450 4 1 0 -0.022929 -1.036379 1.475473 5 1 0 -0.241736 -2.484098 0.408498 6 6 0 -0.371862 1.414730 0.518555 7 1 0 -0.024712 1.036116 1.475269 8 1 0 -0.247411 2.483641 0.408881 9 6 0 -1.232882 0.710089 -0.278439 10 1 0 -1.816199 1.218289 -1.046264 11 6 0 1.498466 0.685168 -0.256489 12 1 0 1.307659 1.246867 -1.163381 13 1 0 1.998694 1.252137 0.519068 14 6 0 1.500133 -0.682007 -0.256070 15 1 0 2.001854 -1.247202 0.519821 16 1 0 1.310890 -1.244736 -1.162656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089992 0.000000 3 C 1.368620 2.138545 0.000000 4 H 2.154391 3.098469 1.085901 0.000000 5 H 2.142193 2.485840 1.081712 1.811686 0.000000 6 C 2.428949 3.388207 2.830236 2.654314 3.902551 7 H 2.754981 3.828588 2.654103 2.072495 3.684698 8 H 3.414229 4.278138 3.902570 3.684909 4.967743 9 C 1.422779 2.158741 2.428992 2.755057 3.414247 10 H 2.158759 2.440378 3.388286 3.828642 4.278193 11 C 3.066836 3.902354 2.915412 2.877162 3.676242 12 H 3.326926 3.980995 3.567482 3.734599 4.334920 13 H 3.863796 4.806560 3.566626 3.199840 4.357890 14 C 2.731582 3.448788 2.151837 2.333139 2.592930 15 H 3.372788 4.124114 2.376512 2.248881 2.564371 16 H 2.743498 3.126197 2.382493 2.963480 2.532822 6 7 8 9 10 6 C 0.000000 7 H 1.085893 0.000000 8 H 1.081706 1.811659 0.000000 9 C 1.368603 2.154404 2.142207 0.000000 10 H 2.138541 3.098506 2.485892 1.089992 0.000000 11 C 2.151994 2.332857 2.593320 2.731549 3.448908 12 H 2.382829 2.963461 2.533745 2.743282 3.126182 13 H 2.376125 2.248368 2.563929 3.372375 4.123690 14 C 2.915599 2.876566 3.676602 3.067214 3.903023 15 H 3.566568 3.198967 4.357831 3.864158 4.807160 16 H 3.568036 3.734269 4.335762 3.327755 3.982301 11 12 13 14 15 11 C 0.000000 12 H 1.083682 0.000000 13 H 1.083130 1.818844 0.000000 14 C 1.367176 2.140284 2.142502 0.000000 15 H 2.142454 3.087953 2.499341 1.083132 0.000000 16 H 2.140293 2.491606 3.087984 1.083686 1.818836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834329 3.8274356 2.4373540 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9259004911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.049992 0.000052 0.007907 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876125837 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177783 -0.002608868 0.000639946 2 1 0.000229097 0.000160976 -0.000288295 3 6 -0.010114367 -0.003802979 0.003807377 4 1 0.000489486 0.000062894 -0.000615519 5 1 -0.000423456 -0.000211476 0.000278967 6 6 -0.010113034 0.003779243 0.003811526 7 1 0.000475107 -0.000058200 -0.000603515 8 1 -0.000423269 0.000209717 0.000274174 9 6 0.000171476 0.002602320 0.000639338 10 1 0.000231078 -0.000160980 -0.000290055 11 6 0.010448555 -0.002440087 -0.004167702 12 1 -0.000352672 0.000023707 0.000290886 13 1 -0.000437013 0.000016348 0.000048900 14 6 0.010444293 0.002472447 -0.004170102 15 1 -0.000452096 -0.000022737 0.000055075 16 1 -0.000350968 -0.000022324 0.000288998 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448555 RMS 0.003369106 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 = 0.000023891 at pt 19 Maximum DWI gradient std dev = 0.034044868 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230602 -0.717353 -0.277207 2 1 0 -1.809348 -1.219522 -1.052659 3 6 0 -0.385864 -1.421597 0.524182 4 1 0 -0.012812 -1.034406 1.467263 5 1 0 -0.251120 -2.488863 0.414186 6 6 0 -0.389036 1.420778 0.524298 7 1 0 -0.014828 1.034259 1.467187 8 1 0 -0.256754 2.488366 0.414477 9 6 0 -1.232298 0.714739 -0.277060 10 1 0 -1.812394 1.215714 -1.052274 11 6 0 1.515791 0.680145 -0.263368 12 1 0 1.301074 1.248960 -1.160203 13 1 0 1.992347 1.254151 0.521561 14 6 0 1.517438 -0.676928 -0.262962 15 1 0 1.995303 -1.249287 0.522383 16 1 0 1.304315 -1.246800 -1.159509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 C 1.360796 2.133909 0.000000 4 H 2.150979 3.100292 1.085581 0.000000 5 H 2.139079 2.488159 1.081347 1.811410 0.000000 6 C 2.433566 3.387515 2.842376 2.656813 3.913622 7 H 2.754843 3.827460 2.656719 2.068666 3.684702 8 H 3.421030 4.279190 3.913632 3.684806 4.977232 9 C 1.432093 2.162384 2.433592 2.754871 3.421052 10 H 2.162397 2.435238 3.387567 3.827480 4.279249 11 C 3.081536 3.910020 2.941742 2.876004 3.691025 12 H 3.324974 3.972366 3.579775 3.720704 4.342733 13 H 3.861640 4.801053 3.579877 3.186301 4.365184 14 C 2.748374 3.462013 2.190134 2.337335 2.620961 15 H 3.365823 4.117889 2.387394 2.229686 2.568009 16 H 2.735795 3.115615 2.392086 2.946162 2.537443 6 7 8 9 10 6 C 0.000000 7 H 1.085573 0.000000 8 H 1.081344 1.811396 0.000000 9 C 1.360792 2.150982 2.139079 0.000000 10 H 2.133912 3.100300 2.488176 1.090159 0.000000 11 C 2.190279 2.337309 2.621270 2.748340 3.462084 12 H 2.392392 2.946332 2.538223 2.735563 3.115516 13 H 2.387208 2.229644 2.567725 3.365575 4.117584 14 C 2.941903 2.875659 3.691310 3.081880 3.910613 15 H 3.579710 3.185571 4.365027 3.861854 4.801493 16 H 3.580310 3.720605 4.343482 3.325772 3.973582 11 12 13 14 15 11 C 0.000000 12 H 1.083497 0.000000 13 H 1.082914 1.818301 0.000000 14 C 1.357074 2.135626 2.137775 0.000000 15 H 2.137767 3.091001 2.503440 1.082920 0.000000 16 H 2.135628 2.495763 3.090978 1.083500 1.818304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606934 3.7812290 2.4149568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312567772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000351 0.000001 -0.000118 Rot= 1.000000 0.000001 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109541478978 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035849 -0.003471404 0.000852967 2 1 0.000276198 0.000219092 -0.000430443 3 6 -0.015321365 -0.005909776 0.005795849 4 1 0.000632289 0.000051438 -0.000720300 5 1 -0.000833380 -0.000404095 0.000505747 6 6 -0.015330695 0.005873890 0.005796133 7 1 0.000630632 -0.000049400 -0.000716200 8 1 -0.000833129 0.000401867 0.000504307 9 6 0.000035041 0.003467964 0.000850413 10 1 0.000278705 -0.000218881 -0.000431764 11 6 0.016030297 -0.003356870 -0.006367290 12 1 -0.000378010 0.000085103 0.000284702 13 1 -0.000432298 0.000088722 0.000081157 14 6 0.016022998 0.003396395 -0.006368978 15 1 -0.000433632 -0.000088608 0.000079382 16 1 -0.000379500 -0.000085440 0.000284318 ------------------------------------------------------------------- Cartesian Forces: Max 0.016030297 RMS 0.005113470 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 = 0.000017215 at pt 45 Maximum DWI gradient std dev = 0.020745344 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 -1.230583 -0.721134 -0.276241 2 1 0 -1.806338 -1.216945 -1.058255 3 6 0 -0.402821 -1.428103 0.530420 4 1 0 -0.004980 -1.033762 1.460010 5 1 0 -0.263400 -2.494507 0.421269 6 6 0 -0.406003 1.427244 0.530538 7 1 0 -0.007016 1.033645 1.459949 8 1 0 -0.269038 2.493980 0.421550 9 6 0 -1.232281 0.718517 -0.276096 10 1 0 -1.809361 1.213141 -1.057885 11 6 0 1.533517 0.676341 -0.270390 12 1 0 1.297080 1.250745 -1.157953 13 1 0 1.988525 1.255956 0.522921 14 6 0 1.535156 -0.673081 -0.269985 15 1 0 1.991486 -1.251097 0.523732 16 1 0 1.300303 -1.248588 -1.157259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090353 0.000000 3 C 1.354879 2.130337 0.000000 4 H 2.148117 3.101629 1.085320 0.000000 5 H 2.137011 2.490344 1.081004 1.810949 0.000000 6 C 2.438515 3.387763 2.855349 2.661069 3.925864 7 H 2.755126 3.826757 2.660994 2.067408 3.686793 8 H 3.427600 4.280664 3.925874 3.686881 4.988490 9 C 1.439653 2.165024 2.438535 2.755143 3.427620 10 H 2.165034 2.430088 3.387808 3.826769 4.280718 11 C 3.097292 3.919171 2.969745 2.878491 3.709661 12 H 3.324876 3.966187 3.593953 3.710534 4.353844 13 H 3.861372 4.797535 3.594825 3.177264 4.375782 14 C 2.766163 3.476024 2.228556 2.344140 2.651458 15 H 3.361926 4.114283 2.400850 2.215790 2.577029 16 H 2.731261 3.108380 2.404395 2.932577 2.547397 6 7 8 9 10 6 C 0.000000 7 H 1.085318 0.000000 8 H 1.081001 1.810941 0.000000 9 C 1.354876 2.148123 2.137011 0.000000 10 H 2.130339 3.101637 2.490356 1.090352 0.000000 11 C 2.228694 2.344136 2.651753 2.766125 3.476080 12 H 2.404713 2.932782 2.548173 2.731044 3.108279 13 H 2.400658 2.215767 2.576736 3.361674 4.113966 14 C 2.969899 2.878172 3.709934 3.097626 3.919746 15 H 3.594650 3.176563 4.375616 3.861578 4.797960 16 H 3.594471 3.710451 4.354571 3.325648 3.967367 11 12 13 14 15 11 C 0.000000 12 H 1.083333 0.000000 13 H 1.082740 1.817542 0.000000 14 C 1.349423 2.132199 2.134344 0.000000 15 H 2.134335 3.093458 2.507055 1.082741 0.000000 16 H 2.132201 2.499336 3.093443 1.083337 1.817545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353078 3.7315836 2.3907674 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974734774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106577756000 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-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 -0.000418937 -0.003233268 0.000645693 2 1 0.000229278 0.000234640 -0.000448052 3 6 -0.017283664 -0.007024349 0.006929920 4 1 0.000504025 -0.000055992 -0.000663425 5 1 -0.001225961 -0.000540579 0.000697684 6 6 -0.017293241 0.006983561 0.006931957 7 1 0.000502032 0.000058219 -0.000662279 8 1 -0.001226513 0.000537597 0.000696931 9 6 -0.000419861 0.003229467 0.000642836 10 1 0.000231253 -0.000234360 -0.000449208 11 6 0.018585374 -0.002821342 -0.007356698 12 1 -0.000177490 0.000094533 0.000199316 13 1 -0.000204080 0.000098779 -0.000002433 14 6 0.018580391 0.002866724 -0.007358913 15 1 -0.000203670 -0.000099291 -0.000002897 16 1 -0.000178936 -0.000094340 0.000199567 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585374 RMS 0.005838037 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 = 0.000010741 at pt 45 Maximum DWI gradient std dev = 0.011149184 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 -1.231048 -0.724130 -0.275624 2 1 0 -1.804237 -1.214454 -1.063260 3 6 0 -0.419515 -1.434866 0.537021 4 1 0 0.000149 -1.034642 1.454097 5 1 0 -0.278897 -2.500977 0.429756 6 6 0 -0.422706 1.433968 0.537141 7 1 0 -0.001907 1.034547 1.454045 8 1 0 -0.284543 2.500413 0.430030 9 6 0 -1.232747 0.721510 -0.275482 10 1 0 -1.807239 1.210652 -1.062903 11 6 0 1.551513 0.673628 -0.277494 12 1 0 1.296130 1.252245 -1.156808 13 1 0 1.987866 1.257485 0.522882 14 6 0 1.553147 -0.670324 -0.277092 15 1 0 1.990836 -1.252627 0.523688 16 1 0 1.299339 -1.250086 -1.156111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090566 0.000000 3 C 1.350602 2.127660 0.000000 4 H 2.145739 3.102455 1.085046 0.000000 5 H 2.135729 2.492168 1.080681 1.810326 0.000000 6 C 2.443643 3.388812 2.868835 2.667142 3.939036 7 H 2.755991 3.826646 2.667083 2.069191 3.691317 8 H 3.433875 4.282478 3.939046 3.691392 5.001393 9 C 1.445640 2.166829 2.443658 2.756001 3.433891 10 H 2.166838 2.425108 3.388850 3.826655 4.282529 11 C 3.113900 3.929801 2.999022 2.885018 3.732121 12 H 3.327037 3.963033 3.610133 3.704895 4.368590 13 H 3.863394 4.796495 3.611708 3.173646 4.390094 14 C 2.784715 3.490869 2.266870 2.354049 2.684644 15 H 3.361360 4.113689 2.417266 2.208169 2.592082 16 H 2.730338 3.105168 2.419772 2.923610 2.563305 6 7 8 9 10 6 C 0.000000 7 H 1.085044 0.000000 8 H 1.080679 1.810318 0.000000 9 C 1.350600 2.145745 2.135728 0.000000 10 H 2.127661 3.102460 2.492174 1.090566 0.000000 11 C 2.266999 2.354061 2.684927 2.784672 3.490913 12 H 2.420100 2.923841 2.564080 2.730135 3.105068 13 H 2.417065 2.208157 2.591782 3.361101 4.113359 14 C 2.999169 2.884721 3.732386 3.114227 3.930364 15 H 3.611530 3.172972 4.389923 3.863595 4.796914 16 H 3.610635 3.704821 4.369298 3.327785 3.964183 11 12 13 14 15 11 C 0.000000 12 H 1.083148 0.000000 13 H 1.082541 1.816559 0.000000 14 C 1.343954 2.129843 2.131991 0.000000 15 H 2.131985 3.095330 2.510114 1.082542 0.000000 16 H 2.129844 2.502333 3.095319 1.083151 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079475 3.6790746 2.3651119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271281202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103395176240 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807025 -0.002655727 0.000423577 2 1 0.000154761 0.000227850 -0.000407819 3 6 -0.017512991 -0.007308183 0.007298919 4 1 0.000293486 -0.000180916 -0.000528053 5 1 -0.001538001 -0.000617557 0.000828063 6 6 -0.017523376 0.007267021 0.007300281 7 1 0.000291930 0.000182295 -0.000527279 8 1 -0.001538937 0.000613921 0.000827705 9 6 -0.000807094 0.002651884 0.000420770 10 1 0.000156466 -0.000227672 -0.000408781 11 6 0.019260014 -0.002064777 -0.007595180 12 1 0.000078811 0.000087593 0.000087742 13 1 0.000078074 0.000093590 -0.000105496 14 6 0.019257437 0.002110992 -0.007596516 15 1 0.000078988 -0.000093340 -0.000106056 16 1 0.000077457 -0.000086973 0.000088122 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260014 RMS 0.005979921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006163 at pt 34 Maximum DWI gradient std dev = 0.007653831 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 -1.231864 -0.726491 -0.275226 2 1 0 -1.802961 -1.212060 -1.067638 3 6 0 -0.435932 -1.441665 0.543786 4 1 0 0.002765 -1.036958 1.449584 5 1 0 -0.297395 -2.508048 0.439399 6 6 0 -0.439133 1.440728 0.543907 7 1 0 0.000694 1.036876 1.449537 8 1 0 -0.303053 2.507440 0.439672 9 6 0 -1.233563 0.723867 -0.275087 10 1 0 -1.805945 1.208260 -1.067290 11 6 0 1.569623 0.671704 -0.284614 12 1 0 1.298052 1.253498 -1.156724 13 1 0 1.990198 1.258783 0.521559 14 6 0 1.571255 -0.668357 -0.284213 15 1 0 1.993180 -1.253918 0.522358 16 1 0 1.301247 -1.251331 -1.156023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090800 0.000000 3 C 1.347502 2.125599 0.000000 4 H 2.143751 3.102856 1.084764 0.000000 5 H 2.134916 2.493486 1.080399 1.809606 0.000000 6 C 2.448722 3.390337 2.882394 2.674781 3.952700 7 H 2.757439 3.827147 2.674732 2.073835 3.698070 8 H 3.439779 4.284435 3.952711 3.698135 5.015491 9 C 1.450359 2.167986 2.448734 2.757445 3.439793 10 H 2.167993 2.420321 3.390369 3.827152 4.284481 11 C 3.131033 3.941575 3.028998 2.895171 3.757762 12 H 3.331346 3.962725 3.627994 3.703619 4.386603 13 H 3.867540 4.797777 3.630292 3.175145 4.407817 14 C 2.803737 3.506380 2.304862 2.366871 2.720282 15 H 3.363812 4.115887 2.436451 2.206483 2.612749 16 H 2.732748 3.105714 2.437902 2.919109 2.584640 6 7 8 9 10 6 C 0.000000 7 H 1.084762 0.000000 8 H 1.080397 1.809599 0.000000 9 C 1.347501 2.143757 2.134915 0.000000 10 H 2.125600 3.102860 2.493489 1.090800 0.000000 11 C 2.304983 2.366890 2.720557 2.803687 3.506413 12 H 2.438240 2.919360 2.585418 2.732557 3.105615 13 H 2.436238 2.206471 2.612441 3.363542 4.115544 14 C 3.029139 2.894887 3.758021 3.131354 3.942129 15 H 3.630114 3.174492 4.407645 3.867742 4.798193 16 H 3.628479 3.703549 4.387297 3.332074 3.963849 11 12 13 14 15 11 C 0.000000 12 H 1.082964 0.000000 13 H 1.082340 1.815414 0.000000 14 C 1.340062 2.128248 2.130410 0.000000 15 H 2.130405 3.096717 2.512703 1.082340 0.000000 16 H 2.128249 2.504831 3.096709 1.082966 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797902 3.6247825 2.3385819 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301414596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100215090014 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063508 -0.002059180 0.000277009 2 1 0.000082163 0.000211558 -0.000345580 3 6 -0.016860600 -0.007062634 0.007168695 4 1 0.000087745 -0.000289198 -0.000377637 5 1 -0.001750153 -0.000641075 0.000895720 6 6 -0.016870896 0.007023104 0.007169669 7 1 0.000086356 0.000289886 -0.000377120 8 1 -0.001751245 0.000636971 0.000895599 9 6 -0.001062826 0.002055358 0.000274293 10 1 0.000083645 -0.000211505 -0.000346399 11 6 0.018868809 -0.001424647 -0.007404998 12 1 0.000310253 0.000074804 -0.000014905 13 1 0.000331149 0.000082294 -0.000196779 14 6 0.018867799 0.001469480 -0.007405823 15 1 0.000332212 -0.000081443 -0.000197271 16 1 0.000309096 -0.000073774 -0.000014474 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868809 RMS 0.005805088 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= -0.0001476574 Current lowest Hessian eigenvalue = 0.0000209185 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005489616 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # 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 -1.232939 -0.728352 -0.274948 2 1 0 -1.802401 -1.209759 -1.071411 3 6 0 -0.452087 -1.448346 0.550577 4 1 0 0.003195 -1.040542 1.446399 5 1 0 -0.318532 -2.515484 0.449914 6 6 0 -0.455298 1.447371 0.550699 7 1 0 0.001108 1.040466 1.446356 8 1 0 -0.324202 2.514827 0.450186 9 6 0 -1.234637 0.725724 -0.274811 10 1 0 -1.805370 1.205959 -1.071072 11 6 0 1.587755 0.670329 -0.291704 12 1 0 1.302503 1.254543 -1.157590 13 1 0 1.995202 1.259890 0.519123 14 6 0 1.589387 -0.666938 -0.291303 15 1 0 1.998196 -1.255013 0.519917 16 1 0 1.305686 -1.252364 -1.156884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091051 0.000000 3 C 1.345218 2.123939 0.000000 4 H 2.142084 3.102930 1.084473 0.000000 5 H 2.134340 2.494237 1.080164 1.808852 0.000000 6 C 2.453608 3.392089 2.895720 2.683692 3.966496 7 H 2.759434 3.828225 2.683653 2.081008 3.706730 8 H 3.445262 4.286358 3.966507 3.706788 5.030315 9 C 1.454077 2.168645 2.453616 2.759436 3.445273 10 H 2.168652 2.415719 3.392117 3.828228 4.286400 11 C 3.148476 3.954217 3.059277 2.908420 3.785939 12 H 3.337573 3.964927 3.647195 3.706261 4.407372 13 H 3.873570 4.801120 3.650309 3.181182 4.428499 14 C 2.823041 3.522421 2.342430 2.382266 2.758021 15 H 3.368889 4.120548 2.458090 2.210067 2.638355 16 H 2.738068 3.109554 2.458373 2.918635 2.610624 6 7 8 9 10 6 C 0.000000 7 H 1.084472 0.000000 8 H 1.080162 1.808846 0.000000 9 C 1.345218 2.142089 2.134338 0.000000 10 H 2.123939 3.102934 2.494237 1.091051 0.000000 11 C 2.342542 2.382290 2.758289 2.822986 3.522444 12 H 2.458719 2.918903 2.611403 2.737887 3.109457 13 H 2.457864 2.210049 2.638040 3.368608 4.120191 14 C 3.059413 2.908147 3.786193 3.148792 3.954763 15 H 3.650131 3.180546 4.428328 3.873774 4.801535 16 H 3.647667 3.706191 4.408053 3.338282 3.966028 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.082144 1.814173 0.000000 14 C 1.337268 2.127168 2.129353 0.000000 15 H 2.129350 3.097723 2.514905 1.082144 0.000000 16 H 2.127168 2.506909 3.097717 1.082792 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517023 3.5695309 2.3116146 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6150759628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971549252435E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-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 -0.001209763 -0.001551621 0.000206333 2 1 0.000022966 0.000192166 -0.000281246 3 6 -0.015784032 -0.006523771 0.006752068 4 1 -0.000077634 -0.000367145 -0.000242387 5 1 -0.001863200 -0.000623243 0.000909462 6 6 -0.015793744 0.006486855 0.006752785 7 1 -0.000078930 0.000367298 -0.000242028 8 1 -0.001864298 0.000618883 0.000909478 9 6 -0.001208567 0.001547907 0.000203753 10 1 0.000024257 -0.000192221 -0.000281953 11 6 0.017907342 -0.000963762 -0.006984700 12 1 0.000484799 0.000061271 -0.000095335 13 1 0.000524356 0.000069948 -0.000262862 14 6 0.017907196 0.001006016 -0.006985195 15 1 0.000525403 -0.000068644 -0.000263267 16 1 0.000483850 -0.000059938 -0.000094904 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907342 RMS 0.005466334 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004117198 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56717 # 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 -1.234215 -0.729822 -0.274718 2 1 0 -1.802437 -1.207539 -1.074643 3 6 0 -0.468004 -1.454815 0.557311 4 1 0 0.001803 -1.045186 1.444398 5 1 0 -0.341864 -2.523070 0.461015 6 6 0 -0.471224 1.453803 0.557434 7 1 0 -0.000300 1.045110 1.444359 8 1 0 -0.347548 2.522359 0.461287 9 6 0 -1.235912 0.727191 -0.274583 10 1 0 -1.805391 1.203738 -1.074313 11 6 0 1.605868 0.669327 -0.298738 12 1 0 1.309080 1.255417 -1.159264 13 1 0 2.002501 1.260842 0.515774 14 6 0 1.607499 -0.665894 -0.298338 15 1 0 2.005508 -1.255946 0.516563 16 1 0 1.312252 -1.253221 -1.158554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091315 0.000000 3 C 1.343490 2.122529 0.000000 4 H 2.140690 3.102774 1.084176 0.000000 5 H 2.133853 2.494422 1.079979 1.808119 0.000000 6 C 2.458221 3.393898 2.908619 2.693586 3.980144 7 H 2.761912 3.829817 2.693553 2.090297 3.716927 8 H 3.450299 4.288113 3.980156 3.716978 5.045432 9 C 1.457014 2.168923 2.458227 2.761912 3.450308 10 H 2.168928 2.411278 3.393921 3.829819 4.288151 11 C 3.166113 3.967518 3.089619 2.924227 3.816056 12 H 3.345437 3.969238 3.667426 3.712251 4.430337 13 H 3.881231 4.806234 3.671500 3.191066 4.451633 14 C 2.842532 3.538883 2.379547 2.399844 2.797452 15 H 3.376202 4.127315 2.481829 2.218138 2.668117 16 H 2.745835 3.116154 2.480755 2.921629 2.640383 6 7 8 9 10 6 C 0.000000 7 H 1.084175 0.000000 8 H 1.079978 1.808114 0.000000 9 C 1.343490 2.140695 2.133852 0.000000 10 H 2.122529 3.102777 2.494420 1.091315 0.000000 11 C 2.379652 2.399870 2.797713 2.842472 3.538898 12 H 2.481107 2.921910 2.641163 2.745663 3.116057 13 H 2.481589 2.218112 2.667794 3.375910 4.126945 14 C 3.089749 2.923960 3.816307 3.166424 3.968057 15 H 3.671323 3.190443 4.451462 3.881437 4.806650 16 H 3.667885 3.712179 4.431007 3.346129 3.970320 11 12 13 14 15 11 C 0.000000 12 H 1.082632 0.000000 13 H 1.081960 1.812903 0.000000 14 C 1.335222 2.126426 2.128641 0.000000 15 H 2.128639 3.098444 2.516789 1.081959 0.000000 16 H 2.126425 2.508640 3.098440 1.082634 1.812906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242617 3.5138932 2.2845050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2885837107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942766989556E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285484 -0.001150476 0.000186769 2 1 -0.000020462 0.000172523 -0.000224042 3 6 -0.014523807 -0.005851446 0.006195622 4 1 -0.000196445 -0.000413176 -0.000133216 5 1 -0.001889408 -0.000576984 0.000882202 6 6 -0.014532673 0.005817565 0.006196173 7 1 -0.000197670 0.000412950 -0.000132960 8 1 -0.001890424 0.000572550 0.000882295 9 6 -0.001284006 0.001146913 0.000184369 10 1 -0.000019337 -0.000172658 -0.000224654 11 6 0.016666266 -0.000649881 -0.006452158 12 1 0.000598592 0.000048860 -0.000151356 13 1 0.000654772 0.000058226 -0.000302673 14 6 0.016666528 0.000688997 -0.006452430 15 1 0.000655732 -0.000056622 -0.000302992 16 1 0.000597826 -0.000047341 -0.000150951 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666528 RMS 0.005050784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251316 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82845 # 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 -1.235672 -0.730987 -0.274489 2 1 0 -1.802956 -1.205387 -1.077419 3 6 0 -0.483713 -1.461017 0.563944 4 1 0 -0.001086 -1.050676 1.443420 5 1 0 -0.366931 -2.530618 0.472449 6 6 0 -0.486943 1.459968 0.564068 7 1 0 -0.003204 1.050596 1.443383 8 1 0 -0.372628 2.529848 0.472723 9 6 0 -1.237367 0.728352 -0.274358 10 1 0 -1.805896 1.201584 -1.077096 11 6 0 1.623955 0.668583 -0.305704 12 1 0 1.317391 1.256149 -1.161608 13 1 0 2.011744 1.261662 0.511697 14 6 0 1.625587 -0.665107 -0.305304 15 1 0 2.014764 -1.256743 0.512482 16 1 0 1.320554 -1.253933 -1.160893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 C 1.342146 2.121278 0.000000 4 H 2.139536 3.102466 1.083875 0.000000 5 H 2.133378 2.494092 1.079841 1.807444 0.000000 6 C 2.462531 3.395657 2.920987 2.704191 3.993442 7 H 2.764797 3.831842 2.704164 2.101274 3.728285 8 H 3.454883 4.289611 3.993453 3.728331 5.060470 9 C 1.459341 2.168905 2.462535 2.764795 3.454891 10 H 2.168909 2.406973 3.395677 3.831842 4.289644 11 C 3.183903 3.981335 3.119896 2.942116 3.847601 12 H 3.354672 3.975275 3.688428 3.721021 4.454963 13 H 3.890302 4.812854 3.693646 3.204138 4.476720 14 C 2.862183 3.555695 2.416239 2.419248 2.838161 15 H 3.385421 4.135868 2.507342 2.229969 2.701265 16 H 2.755626 3.125002 2.504662 2.927540 2.673076 6 7 8 9 10 6 C 0.000000 7 H 1.083874 0.000000 8 H 1.079840 1.807440 0.000000 9 C 1.342146 2.139540 2.133375 0.000000 10 H 2.121278 3.102469 2.494090 1.091587 0.000000 11 C 2.416337 2.419274 2.838415 2.862118 3.555702 12 H 2.505019 2.927833 2.673857 2.755462 3.124906 13 H 2.507091 2.229934 2.700934 3.385118 4.135487 14 C 3.120021 2.941854 3.847847 3.184210 3.981868 15 H 3.693470 3.203527 4.476549 3.890511 4.813270 16 H 3.688874 3.720947 4.455621 3.355348 3.976339 11 12 13 14 15 11 C 0.000000 12 H 1.082492 0.000000 13 H 1.081789 1.811659 0.000000 14 C 1.333691 2.125904 2.128156 0.000000 15 H 2.128154 3.098957 2.518407 1.081788 0.000000 16 H 2.125903 2.510084 3.098954 1.082494 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978199 3.4582309 2.2574328 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554104620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916115950016E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322244 -0.000844567 0.000195755 2 1 -0.000049618 0.000153688 -0.000176976 3 6 -0.013207786 -0.005141441 0.005588035 4 1 -0.000275069 -0.000431166 -0.000050599 5 1 -0.001845635 -0.000513648 0.000826802 6 6 -0.013215682 0.005110687 0.005588484 7 1 -0.000276226 0.000430681 -0.000050406 8 1 -0.001846515 0.000509330 0.000826925 9 6 -0.001320680 0.000841153 0.000193565 10 1 -0.000048640 -0.000153874 -0.000177507 11 6 0.015312185 -0.000439147 -0.005875762 12 1 0.000660219 0.000038131 -0.000185770 13 1 0.000731324 0.000047539 -0.000320517 14 6 0.015312596 0.000474931 -0.005875871 15 1 0.000732167 -0.000045766 -0.000320757 16 1 0.000659604 -0.000036529 -0.000185404 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312596 RMS 0.004607695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08974 # 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 -1.237308 -0.731913 -0.274231 2 1 0 -1.803859 -1.203295 -1.079827 3 6 0 -0.499245 -1.466923 0.570457 4 1 0 -0.005219 -1.056809 1.443313 5 1 0 -0.393277 -2.537974 0.484004 6 6 0 -0.502484 1.465838 0.570581 7 1 0 -0.007353 1.056721 1.443279 8 1 0 -0.398986 2.537142 0.484280 9 6 0 -1.239001 0.729273 -0.274102 10 1 0 -1.806786 1.199489 -1.079512 11 6 0 1.642033 0.668018 -0.312600 12 1 0 1.327105 1.256762 -1.164495 13 1 0 2.022639 1.262367 0.507046 14 6 0 1.643664 -0.664500 -0.312200 15 1 0 2.025670 -1.257422 0.507828 16 1 0 1.330260 -1.254523 -1.163775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091864 0.000000 3 C 1.341072 2.120130 0.000000 4 H 2.138588 3.102064 1.083575 0.000000 5 H 2.132878 2.493327 1.079747 1.806852 0.000000 6 C 2.466533 3.397307 2.932763 2.715269 4.006237 7 H 2.768003 3.834210 2.715245 2.113531 3.740452 8 H 3.459023 4.290801 4.006248 3.740493 5.075120 9 C 1.461187 2.168658 2.466536 2.768000 3.459029 10 H 2.168662 2.402786 3.397324 3.834210 4.290830 11 C 3.201856 3.995575 3.150053 2.961705 3.880135 12 H 3.365057 3.982711 3.709997 3.732072 4.480768 13 H 3.900615 4.820762 3.716577 3.219842 4.503307 14 C 2.882011 3.572810 2.452555 2.440194 2.879752 15 H 3.396292 4.145947 2.534366 2.244970 2.737094 16 H 2.767095 3.135662 2.529775 2.935899 2.707951 6 7 8 9 10 6 C 0.000000 7 H 1.083574 0.000000 8 H 1.079746 1.806849 0.000000 9 C 1.341073 2.138592 2.132876 0.000000 10 H 2.120130 3.102066 2.493323 1.091864 0.000000 11 C 2.452647 2.440220 2.880000 2.881942 3.572809 12 H 2.530137 2.936201 2.708730 2.766938 3.135566 13 H 2.534104 2.244925 2.736757 3.395980 4.145554 14 C 3.150174 2.961447 3.880376 3.202158 3.996102 15 H 3.716402 3.219241 4.503136 3.900827 4.821180 16 H 3.710432 3.731995 4.481417 3.365719 3.983758 11 12 13 14 15 11 C 0.000000 12 H 1.082370 0.000000 13 H 1.081634 1.810483 0.000000 14 C 1.332520 2.125528 2.127817 0.000000 15 H 2.127815 3.099319 2.519791 1.081633 0.000000 16 H 2.125527 2.511287 3.099317 1.082372 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725804 3.4027517 2.2304976 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6187833451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891728089186E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001340200 -0.000616149 0.000217988 2 1 -0.000067268 0.000135937 -0.000139975 3 6 -0.011904225 -0.004446034 0.004978765 4 1 -0.000323316 -0.000426699 0.000009474 5 1 -0.001749256 -0.000442297 0.000754100 6 6 -0.011911126 0.004418362 0.004979139 7 1 -0.000324396 0.000426049 0.000009627 8 1 -0.001749978 0.000438204 0.000754227 9 6 -0.001338666 0.000612864 0.000216038 10 1 -0.000066424 -0.000136149 -0.000140432 11 6 0.013939249 -0.000297222 -0.005294580 12 1 0.000681758 0.000029174 -0.000203000 13 1 0.000766092 0.000037993 -0.000321980 14 6 0.013939682 0.000329677 -0.005294561 15 1 0.000766810 -0.000036147 -0.000322157 16 1 0.000681264 -0.000027565 -0.000202673 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939682 RMS 0.004164522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442171 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35104 # 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 -1.239142 -0.732649 -0.273923 2 1 0 -1.805067 -1.201258 -1.081949 3 6 0 -0.514626 -1.472517 0.576842 4 1 0 -0.010426 -1.063393 1.443959 5 1 0 -0.420472 -2.545014 0.495504 6 6 0 -0.517874 1.471397 0.576967 7 1 0 -0.012576 1.063295 1.443927 8 1 0 -0.426193 2.544119 0.495782 9 6 0 -1.240833 0.730005 -0.273796 10 1 0 -1.807981 1.197449 -1.081641 11 6 0 1.660128 0.667582 -0.319427 12 1 0 1.337954 1.257276 -1.167815 13 1 0 2.034958 1.262968 0.501944 14 6 0 1.661760 -0.664023 -0.319027 15 1 0 2.038000 -1.257993 0.502723 16 1 0 1.341102 -1.255011 -1.167090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092141 0.000000 3 C 1.340197 2.119058 0.000000 4 H 2.137815 3.101605 1.083279 0.000000 5 H 2.132347 2.492216 1.079690 1.806351 0.000000 6 C 2.470234 3.398816 2.943916 2.726599 4.018417 7 H 2.771441 3.836831 2.726579 2.126689 3.753102 8 H 3.462736 4.291664 4.018427 3.753138 5.089136 9 C 1.462655 2.168236 2.470237 2.771437 3.462740 10 H 2.168239 2.398709 3.398831 3.836830 4.291689 11 C 3.220013 4.010184 3.180075 2.982709 3.913283 12 H 3.376428 3.991283 3.731977 3.744996 4.507338 13 H 3.912056 4.829795 3.740170 3.237737 4.530994 14 C 2.902063 3.590203 2.488554 2.462482 2.921862 15 H 3.408639 4.157350 2.562697 2.262706 2.774988 16 H 2.779976 3.147779 2.555843 2.946340 2.744351 6 7 8 9 10 6 C 0.000000 7 H 1.083278 0.000000 8 H 1.079689 1.806349 0.000000 9 C 1.340198 2.137819 2.132345 0.000000 10 H 2.119057 3.101607 2.492212 1.092141 0.000000 11 C 2.488640 2.462507 2.922103 2.901991 3.590196 12 H 2.556209 2.946651 2.745129 2.779825 3.147683 13 H 2.562425 2.262653 2.774644 3.408318 4.156947 14 C 3.180192 2.982454 3.913519 3.220311 4.010705 15 H 3.739996 3.237144 4.530822 3.912271 4.830214 16 H 3.732402 3.744916 4.507978 3.377077 3.992315 11 12 13 14 15 11 C 0.000000 12 H 1.082265 0.000000 13 H 1.081495 1.809404 0.000000 14 C 1.331606 2.125248 2.127572 0.000000 15 H 2.127571 3.099571 2.520963 1.081494 0.000000 16 H 2.125248 2.512290 3.099570 1.082266 1.809406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486600 3.3475604 2.2037482 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2808293163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869625143516E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001350685 -0.000447991 0.000244060 2 1 -0.000076237 0.000119240 -0.000111672 3 6 -0.010649216 -0.003790978 0.004393816 4 1 -0.000350234 -0.000405407 0.000052065 5 1 -0.001616141 -0.000369642 0.000672440 6 6 -0.010655131 0.003766260 0.004394136 7 1 -0.000351227 0.000404659 0.000052192 8 1 -0.001616703 0.000365862 0.000672555 9 6 -0.001349263 0.000444802 0.000242360 10 1 -0.000075514 -0.000119459 -0.000112062 11 6 0.012599911 -0.000200740 -0.004730505 12 1 0.000674654 0.000021895 -0.000207383 13 1 0.000770315 0.000029653 -0.000312200 14 6 0.012600303 0.000229982 -0.004730382 15 1 0.000770911 -0.000027806 -0.000312325 16 1 0.000674258 -0.000020332 -0.000207096 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600303 RMS 0.003736276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326866 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61235 # 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 -1.241204 -0.733236 -0.273549 2 1 0 -1.806511 -1.199278 -1.083861 3 6 0 -0.529876 -1.477785 0.583099 4 1 0 -0.016607 -1.070251 1.445272 5 1 0 -0.448109 -2.551640 0.506804 6 6 0 -0.533132 1.476629 0.583224 7 1 0 -0.018775 1.070139 1.445241 8 1 0 -0.453840 2.550681 0.507084 9 6 0 -1.242893 0.730587 -0.273425 10 1 0 -1.809413 1.195465 -1.083560 11 6 0 1.678275 0.667242 -0.326188 12 1 0 1.349733 1.257707 -1.171477 13 1 0 2.048535 1.263473 0.496480 14 6 0 1.679907 -0.663640 -0.325788 15 1 0 2.051587 -1.258465 0.497256 16 1 0 1.352875 -1.255415 -1.170748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092416 0.000000 3 C 1.339473 2.118046 0.000000 4 H 2.137186 3.101116 1.082992 0.000000 5 H 2.131794 2.490854 1.079662 1.805943 0.000000 6 C 2.473647 3.400169 2.954417 2.737978 4.029892 7 H 2.775020 3.839612 2.737962 2.140391 3.765937 8 H 3.466041 4.292204 4.029901 3.765968 5.102324 9 C 1.463824 2.167684 2.473649 2.775017 3.466044 10 H 2.167686 2.394745 3.400181 3.839611 4.292226 11 C 3.238436 4.025133 3.209965 3.004926 3.946718 12 H 3.388669 4.000791 3.754249 3.759475 4.534312 13 H 3.924560 4.839835 3.764334 3.257497 4.559433 14 C 2.922407 3.607866 2.524293 2.485990 2.964154 15 H 3.422349 4.169934 2.592185 2.282889 2.814404 16 H 2.794079 3.161078 2.582669 2.958602 2.781712 6 7 8 9 10 6 C 0.000000 7 H 1.082992 0.000000 8 H 1.079662 1.805941 0.000000 9 C 1.339473 2.137189 2.131792 0.000000 10 H 2.118045 3.101117 2.490850 1.092416 0.000000 11 C 2.524373 2.486014 2.964389 2.922331 3.607852 12 H 2.583038 2.958921 2.782486 2.793933 3.160982 13 H 2.591904 2.282826 2.814053 3.422020 4.169522 14 C 3.210078 3.004672 3.946949 3.238730 4.025648 15 H 3.764160 3.256911 4.559260 3.924777 4.840255 16 H 3.754664 3.759391 4.534942 3.389307 4.001809 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081372 1.808435 0.000000 14 C 1.330882 2.125036 2.127387 0.000000 15 H 2.127385 3.099740 2.521940 1.081372 0.000000 16 H 2.125035 2.513124 3.099740 1.082176 1.808437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261311 3.2926964 2.1772036 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9429295170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849759006714E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358971 -0.000325517 0.000268442 2 1 -0.000079078 0.000103476 -0.000090399 3 6 -0.009461433 -0.003187177 0.003846047 4 1 -0.000362650 -0.000372228 0.000081739 5 1 -0.001459940 -0.000300349 0.000587897 6 6 -0.009466403 0.003165241 0.003846326 7 1 -0.000363545 0.000371427 0.000081849 8 1 -0.001460353 0.000296937 0.000587992 9 6 -0.001357700 0.000322390 0.000266992 10 1 -0.000078464 -0.000103689 -0.000090730 11 6 0.011322796 -0.000134521 -0.004195403 12 1 0.000648186 0.000016131 -0.000202626 13 1 0.000753037 0.000022558 -0.000295235 14 6 0.011323130 0.000160727 -0.004195198 15 1 0.000753521 -0.000020758 -0.000295318 16 1 0.000647868 -0.000014648 -0.000202374 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323130 RMS 0.003330954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320863 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87366 # 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 -1.243535 -0.733705 -0.273100 2 1 0 -1.808141 -1.197364 -1.085628 3 6 0 -0.545008 -1.482711 0.589228 4 1 0 -0.023721 -1.077211 1.447197 5 1 0 -0.475806 -2.557778 0.517783 6 6 0 -0.548271 1.481520 0.589353 7 1 0 -0.025905 1.077084 1.447168 8 1 0 -0.481546 2.556753 0.518065 9 6 0 -1.245223 0.731051 -0.272978 10 1 0 -1.811032 1.193546 -1.085333 11 6 0 1.696512 0.666972 -0.332887 12 1 0 1.362287 1.258068 -1.175405 13 1 0 2.063251 1.263889 0.490719 14 6 0 1.698144 -0.663328 -0.332487 15 1 0 2.066311 -1.258846 0.491495 16 1 0 1.365422 -1.255748 -1.174671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092686 0.000000 3 C 1.338865 2.117090 0.000000 4 H 2.136671 3.100612 1.082720 0.000000 5 H 2.131231 2.489332 1.079658 1.805621 0.000000 6 C 2.476779 3.401360 2.964232 2.749210 4.040581 7 H 2.778651 3.842465 2.749196 2.154297 3.778675 8 H 3.468960 4.292445 4.040589 3.778702 5.114534 9 C 1.464757 2.167040 2.476780 2.778647 3.468962 10 H 2.167042 2.390911 3.401370 3.842464 4.292463 11 C 3.257199 4.040416 3.239729 3.028214 3.980152 12 H 3.401708 4.011087 3.776714 3.775260 4.561375 13 H 3.938101 4.850806 3.789001 3.278880 4.588320 14 C 2.943120 3.625804 2.559820 2.510656 3.006319 15 H 3.437363 4.183597 2.622719 2.305340 2.854868 16 H 2.809274 3.175349 2.610095 2.972505 2.819539 6 7 8 9 10 6 C 0.000000 7 H 1.082719 0.000000 8 H 1.079658 1.805620 0.000000 9 C 1.338865 2.136674 2.131230 0.000000 10 H 2.117089 3.100613 2.489328 1.092686 0.000000 11 C 2.559896 2.510679 3.006548 2.943042 3.625785 12 H 2.610466 2.972830 2.820309 2.809133 3.175253 13 H 2.622430 2.305269 2.854512 3.437026 4.183176 14 C 3.239837 3.027962 3.980378 3.257490 4.040925 15 H 3.788829 3.278300 4.588146 3.938320 4.851227 16 H 3.777120 3.775174 4.561996 3.402335 4.012092 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081266 1.807583 0.000000 14 C 1.330301 2.124870 2.127237 0.000000 15 H 2.127236 3.099848 2.522737 1.081265 0.000000 16 H 2.124870 2.513818 3.099848 1.082099 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050490 3.2381619 2.1508680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059934654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832036417794E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366647 -0.000236857 0.000287793 2 1 -0.000077814 0.000088548 -0.000074482 3 6 -0.008350183 -0.002638167 0.003341351 4 1 -0.000365106 -0.000331254 0.000101932 5 1 -0.001291944 -0.000237411 0.000504800 6 6 -0.008354262 0.002618824 0.003341595 7 1 -0.000365894 0.000330430 0.000102032 8 1 -0.001292226 0.000234396 0.000504872 9 6 -0.001365542 0.000233764 0.000286582 10 1 -0.000077297 -0.000088748 -0.000074758 11 6 0.010122845 -0.000088759 -0.003695400 12 1 0.000609343 0.000011669 -0.000191648 13 1 0.000721067 0.000016705 -0.000274031 14 6 0.010123118 0.000112132 -0.003695131 15 1 0.000721451 -0.000014984 -0.000274079 16 1 0.000609091 -0.000010289 -0.000191429 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123118 RMS 0.002952644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372784 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13497 # 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 -1.246185 -0.734079 -0.272567 2 1 0 -1.809922 -1.195529 -1.087304 3 6 0 -0.560025 -1.487271 0.595229 4 1 0 -0.031760 -1.084107 1.449701 5 1 0 -0.503204 -2.563369 0.528341 6 6 0 -0.563295 1.486045 0.595355 7 1 0 -0.033960 1.083962 1.449674 8 1 0 -0.508952 2.562281 0.528624 9 6 0 -1.247871 0.731420 -0.272447 10 1 0 -1.812802 1.191707 -1.087015 11 6 0 1.714874 0.666758 -0.339526 12 1 0 1.375495 1.258372 -1.179531 13 1 0 2.079021 1.264225 0.484713 14 6 0 1.716507 -0.663071 -0.339125 15 1 0 2.082089 -1.259144 0.485487 16 1 0 1.378626 -1.256022 -1.178792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092946 0.000000 3 C 1.338350 2.116193 0.000000 4 H 2.136248 3.100108 1.082464 0.000000 5 H 2.130675 2.487731 1.079671 1.805375 0.000000 6 C 2.479633 3.402390 2.973317 2.760094 4.050414 7 H 2.782243 3.845306 2.760083 2.168070 3.791051 8 H 3.471514 4.292422 4.050421 3.791074 5.125653 9 C 1.465500 2.166339 2.479633 2.782240 3.471516 10 H 2.166341 2.387238 3.402398 3.845305 4.292437 11 C 3.276385 4.056041 3.269368 3.052472 4.013325 12 H 3.415502 4.022067 3.799285 3.792155 4.588250 13 H 3.952681 4.862664 3.814119 3.301706 4.617387 14 C 2.964290 3.644034 2.595172 2.536455 3.048072 15 H 3.453657 4.198270 2.654214 2.329957 2.895959 16 H 2.825474 3.190434 2.637991 2.987929 2.857401 6 7 8 9 10 6 C 0.000000 7 H 1.082464 0.000000 8 H 1.079671 1.805374 0.000000 9 C 1.338351 2.136250 2.130673 0.000000 10 H 2.116192 3.100109 2.487727 1.092947 0.000000 11 C 2.595243 2.536477 3.048293 2.964209 3.644010 12 H 2.638364 2.988261 2.858166 2.825337 3.190336 13 H 2.653918 2.329879 2.895596 3.453314 4.197841 14 C 3.269472 3.052222 4.013545 3.276673 4.056546 15 H 3.813947 3.301131 4.617211 3.952902 4.863086 16 H 3.799683 3.792066 4.588862 3.416119 4.023060 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081175 1.806845 0.000000 14 C 1.329830 2.124739 2.127109 0.000000 15 H 2.127108 3.099911 2.523370 1.081174 0.000000 16 H 2.124739 2.514397 3.099911 1.082033 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854681 3.1839411 2.1247402 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2706633424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816334745392E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001372831 -0.000172830 0.000300140 2 1 -0.000074106 0.000074421 -0.000062433 3 6 -0.007319851 -0.002144179 0.002881917 4 1 -0.000360326 -0.000285843 0.000114962 5 1 -0.001121332 -0.000182534 0.000426227 6 6 -0.007323103 0.002127231 0.002882128 7 1 -0.000361000 0.000285017 0.000115053 8 1 -0.001121507 0.000179924 0.000426277 9 6 -0.001371887 0.000169754 0.000299148 10 1 -0.000073676 -0.000074603 -0.000062660 11 6 0.009007042 -0.000057061 -0.003233294 12 1 0.000563214 0.000008279 -0.000176679 13 1 0.000679392 0.000012024 -0.000250647 14 6 0.009007262 0.000077816 -0.003232979 15 1 0.000679692 -0.000010405 -0.000250669 16 1 0.000563017 -0.000007012 -0.000176491 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007262 RMS 0.002603246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39628 # 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 -1.249209 -0.734379 -0.271947 2 1 0 -1.811832 -1.193797 -1.088932 3 6 0 -0.574922 -1.491436 0.601101 4 1 0 -0.040732 -1.090771 1.452761 5 1 0 -0.529972 -2.568372 0.538396 6 6 0 -0.578199 1.490176 0.601227 7 1 0 -0.042948 1.090604 1.452736 8 1 0 -0.535725 2.567221 0.538681 9 6 0 -1.250892 0.731713 -0.271830 10 1 0 -1.814702 1.189970 -1.088648 11 6 0 1.733395 0.666586 -0.346102 12 1 0 1.389266 1.258630 -1.183797 13 1 0 2.095780 1.264487 0.478497 14 6 0 1.735028 -0.662857 -0.345700 15 1 0 2.098855 -1.259366 0.479271 16 1 0 1.392391 -1.256250 -1.183054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093194 0.000000 3 C 1.337913 2.115360 0.000000 4 H 2.135896 3.099615 1.082228 0.000000 5 H 2.130138 2.486126 1.079695 1.805194 0.000000 6 C 2.482204 3.403263 2.981614 2.770427 4.059321 7 H 2.785707 3.848053 2.770418 2.181376 3.802804 8 H 3.473722 4.292182 4.059327 3.802823 5.135596 9 C 1.466093 2.165617 2.482204 2.785704 3.473723 10 H 2.165618 2.383768 3.403270 3.848052 4.292195 11 C 3.296077 4.072033 3.298876 3.077618 4.046000 12 H 3.430030 4.033661 3.821880 3.809989 4.614691 13 H 3.968323 4.875390 3.839636 3.325825 4.646394 14 C 2.986005 3.662582 2.630370 2.563375 3.089148 15 H 3.471235 4.213910 2.686594 2.356680 2.937299 16 H 2.842625 3.206214 2.666242 3.004787 2.894916 6 7 8 9 10 6 C 0.000000 7 H 1.082228 0.000000 8 H 1.079695 1.805193 0.000000 9 C 1.337913 2.135898 2.130137 0.000000 10 H 2.115359 3.099616 2.486123 1.093194 0.000000 11 C 2.630437 2.563397 3.089362 2.985921 3.662554 12 H 2.666616 3.005125 2.895674 2.842492 3.206116 13 H 2.686291 2.356594 2.936930 3.470887 4.213475 14 C 3.298976 3.077369 4.046215 3.296362 4.072533 15 H 3.839463 3.325255 4.646215 3.968546 4.875813 16 H 3.822269 3.809897 4.615294 3.430637 4.034644 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806217 0.000000 14 C 1.329444 2.124634 2.126993 0.000000 15 H 2.126992 3.099939 2.523856 1.081097 0.000000 16 H 2.124634 2.514882 3.099940 1.081978 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674490 3.1300164 2.0988201 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9374592354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802512525323E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-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 -0.001375163 -0.000126535 0.000304436 2 1 -0.000069301 0.000061140 -0.000052987 3 6 -0.006372287 -0.001704503 0.002467932 4 1 -0.000349811 -0.000238776 0.000122234 5 1 -0.000955429 -0.000136379 0.000354367 6 6 -0.006374785 0.001689754 0.002468113 7 1 -0.000350370 0.000237967 0.000122315 8 1 -0.000955518 0.000134160 0.000354398 9 6 -0.001374367 0.000123469 0.000303640 10 1 -0.000068948 -0.000061302 -0.000053172 11 6 0.007977737 -0.000035171 -0.002809985 12 1 0.000513449 0.000005736 -0.000159407 13 1 0.000631678 0.000008394 -0.000226500 14 6 0.007977912 0.000053524 -0.002809639 15 1 0.000631907 -0.000006890 -0.000226502 16 1 0.000513297 -0.000004588 -0.000159245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977912 RMS 0.002283420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496642 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65758 # 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 -1.252663 -0.734619 -0.271241 2 1 0 -1.813871 -1.192192 -1.090539 3 6 0 -0.589685 -1.495174 0.606841 4 1 0 -0.050640 -1.097033 1.456353 5 1 0 -0.555810 -2.572758 0.547895 6 6 0 -0.592966 1.493879 0.606968 7 1 0 -0.052872 1.096844 1.456330 8 1 0 -0.561567 2.571547 0.548181 9 6 0 -1.254345 0.731945 -0.271125 10 1 0 -1.816732 1.188361 -1.090260 11 6 0 1.752103 0.666449 -0.352611 12 1 0 1.403521 1.258851 -1.188148 13 1 0 2.113479 1.264686 0.472105 14 6 0 1.753736 -0.662677 -0.352208 15 1 0 2.116560 -1.259523 0.472879 16 1 0 1.406642 -1.256439 -1.187400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093425 0.000000 3 C 1.337540 2.114599 0.000000 4 H 2.135599 3.099145 1.082014 0.000000 5 H 2.129634 2.484582 1.079726 1.805064 0.000000 6 C 2.484483 3.403986 2.989055 2.780000 4.067236 7 H 2.788953 3.850630 2.779992 2.193878 3.813683 8 H 3.475600 4.291783 4.067241 3.813699 5.144308 9 C 1.466564 2.164905 2.484483 2.788950 3.475601 10 H 2.164906 2.380555 3.403991 3.850629 4.291793 11 C 3.316358 4.088430 3.328232 3.103563 4.077969 12 H 3.445280 4.045831 3.844412 3.828597 4.640479 13 H 3.985060 4.888987 3.865498 3.351101 4.675128 14 C 3.008350 3.681487 2.665417 2.591396 3.129313 15 H 3.490116 4.230497 2.719787 2.385452 2.978553 16 H 2.860691 3.222610 2.694739 3.022997 2.931751 6 7 8 9 10 6 C 0.000000 7 H 1.082014 0.000000 8 H 1.079726 1.805063 0.000000 9 C 1.337540 2.135601 2.129633 0.000000 10 H 2.114599 3.099145 2.484579 1.093425 0.000000 11 C 2.665480 2.591417 3.129520 3.008265 3.681454 12 H 2.695114 3.023340 2.932503 2.860561 3.222511 13 H 2.719479 2.385361 2.978178 3.489763 4.230056 14 C 3.328328 3.103314 4.078177 3.316640 4.088925 15 H 3.865325 3.350534 4.674947 3.985284 4.889410 16 H 3.844794 3.828502 4.641073 3.445879 4.046804 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805690 0.000000 14 C 1.329127 2.124551 2.126884 0.000000 15 H 2.126883 3.099942 2.524211 1.081034 0.000000 16 H 2.124550 2.515292 3.099943 1.081930 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510605 3.0763794 2.0731131 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6068769769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790416923905E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001370565 -0.000092888 0.000300417 2 1 -0.000064469 0.000048830 -0.000045112 3 6 -0.005508048 -0.001318468 0.002098430 4 1 -0.000334382 -0.000192408 0.000124556 5 1 -0.000799895 -0.000098826 0.000290674 6 6 -0.005509872 0.001305720 0.002098582 7 1 -0.000334824 0.000191630 0.000124625 8 1 -0.000799925 0.000096972 0.000290693 9 6 -0.001369898 0.000089840 0.000299792 10 1 -0.000064187 -0.000048975 -0.000045258 11 6 0.007034606 -0.000020188 -0.002425295 12 1 0.000462655 0.000003841 -0.000141094 13 1 0.000580674 0.000005658 -0.000202569 14 6 0.007034743 0.000036349 -0.002424932 15 1 0.000580846 -0.000004276 -0.000202557 16 1 0.000462540 -0.000002812 -0.000140954 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034743 RMS 0.001993089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520992 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91888 # 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 -1.256605 -0.734810 -0.270451 2 1 0 -1.816062 -1.190746 -1.092136 3 6 0 -0.604288 -1.498447 0.612443 4 1 0 -0.061466 -1.102731 1.460439 5 1 0 -0.580465 -2.576509 0.556810 6 6 0 -0.607574 1.497118 0.612570 7 1 0 -0.063710 1.102516 1.460418 8 1 0 -0.586224 2.575241 0.557096 9 6 0 -1.258285 0.732127 -0.270336 10 1 0 -1.818915 1.186910 -1.091861 11 6 0 1.771020 0.666339 -0.359043 12 1 0 1.418192 1.259042 -1.192531 13 1 0 2.132073 1.264830 0.465565 14 6 0 1.772653 -0.662524 -0.358639 15 1 0 2.135159 -1.259622 0.466339 16 1 0 1.421311 -1.256597 -1.191779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093634 0.000000 3 C 1.337221 2.113921 0.000000 4 H 2.135346 3.098708 1.081825 0.000000 5 H 2.129174 2.483155 1.079760 1.804973 0.000000 6 C 2.486457 3.404567 2.995566 2.788607 4.074099 7 H 2.791894 3.852963 2.788601 2.205248 3.823450 8 H 3.477165 4.291284 4.074103 3.823464 5.151753 9 C 1.466938 2.164234 2.486457 2.791892 3.477166 10 H 2.164235 2.377657 3.404571 3.852962 4.291293 11 C 3.337302 4.105283 3.357405 3.130196 4.109055 12 H 3.461245 4.058564 3.866794 3.847805 4.665434 13 H 4.002926 4.903473 3.891650 3.377385 4.703410 14 C 3.031404 3.700799 2.700299 2.620462 3.168367 15 H 3.510321 4.248027 2.753716 2.416197 3.019435 16 H 2.879643 3.239575 2.723372 3.042459 2.967631 6 7 8 9 10 6 C 0.000000 7 H 1.081825 0.000000 8 H 1.079760 1.804973 0.000000 9 C 1.337221 2.135347 2.129173 0.000000 10 H 2.113921 3.098708 2.483153 1.093634 0.000000 11 C 2.700358 2.620481 3.168567 3.031317 3.700763 12 H 2.723747 3.042807 2.968377 2.879516 3.239475 13 H 2.753404 2.416100 3.019055 3.509964 4.247582 14 C 3.357496 3.129947 4.109257 3.337579 4.105774 15 H 3.891476 3.376821 4.703226 4.003151 4.903897 16 H 3.867169 3.847707 4.666020 3.461837 4.059528 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080985 1.805253 0.000000 14 C 1.328864 2.124484 2.126778 0.000000 15 H 2.126777 3.099929 2.524454 1.080984 0.000000 16 H 2.124483 2.515641 3.099930 1.081890 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363745 3.0230410 2.0476308 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794427415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779889485893E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355938 -0.000068250 0.000288632 2 1 -0.000060384 0.000037670 -0.000038039 3 6 -0.004726895 -0.000985670 0.001771637 4 1 -0.000314591 -0.000148744 0.000122444 5 1 -0.000658860 -0.000069192 0.000235925 6 6 -0.004728132 0.000974728 0.001771763 7 1 -0.000314926 0.000148008 0.000122504 8 1 -0.000658845 0.000067671 0.000235933 9 6 -0.001355391 0.000065237 0.000288148 10 1 -0.000060160 -0.000037801 -0.000038153 11 6 0.006175804 -0.000010080 -0.002078438 12 1 0.000412674 0.000002428 -0.000122670 13 1 0.000528507 0.000003647 -0.000179544 14 6 0.006175918 0.000024253 -0.002078073 15 1 0.000528633 -0.000002389 -0.000179519 16 1 0.000412587 -0.000001514 -0.000122551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175918 RMS 0.001731681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508399 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18018 # 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 -1.261085 -0.734962 -0.269585 2 1 0 -1.818456 -1.189487 -1.093710 3 6 0 -0.618702 -1.501220 0.617896 4 1 0 -0.073148 -1.107714 1.464957 5 1 0 -0.603742 -2.579621 0.565145 6 6 0 -0.621991 1.499859 0.618024 7 1 0 -0.075404 1.107472 1.464938 8 1 0 -0.609502 2.578298 0.565432 9 6 0 -1.262763 0.732269 -0.269472 10 1 0 -1.821301 1.185646 -1.093440 11 6 0 1.790156 0.666252 -0.365384 12 1 0 1.433217 1.259208 -1.196894 13 1 0 2.151519 1.264927 0.458903 14 6 0 1.791790 -0.662392 -0.364979 15 1 0 2.154610 -1.259673 0.459678 16 1 0 1.436332 -1.256731 -1.196138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093818 0.000000 3 C 1.336948 2.113335 0.000000 4 H 2.135128 3.098316 1.081660 0.000000 5 H 2.128764 2.481895 1.079793 1.804910 0.000000 6 C 2.488115 3.405017 3.001081 2.796061 4.079863 7 H 2.794454 3.854988 2.796056 2.215187 3.831895 8 H 3.478434 4.290749 4.079866 3.831906 5.157922 9 C 1.467233 2.163634 2.488114 2.794452 3.478435 10 H 2.163635 2.375134 3.405021 3.854988 4.290756 11 C 3.358966 4.122658 3.386351 3.157373 4.139121 12 H 3.477914 4.071871 3.888933 3.867416 4.689413 13 H 4.021954 4.918888 3.918032 3.404514 4.731099 14 C 3.055227 3.720585 2.734985 2.650466 3.206161 15 H 3.531871 4.266520 2.788303 2.448792 3.059721 16 H 2.899449 3.257094 2.752028 3.063032 3.002342 6 7 8 9 10 6 C 0.000000 7 H 1.081660 0.000000 8 H 1.079793 1.804910 0.000000 9 C 1.336948 2.135129 2.128764 0.000000 10 H 2.113335 3.098317 2.481893 1.093818 0.000000 11 C 2.735040 2.650485 3.206353 3.055139 3.720546 12 H 2.752403 3.063383 3.003081 2.899325 3.256993 13 H 2.787986 2.448690 3.059335 3.531512 4.266070 14 C 3.386438 3.157124 4.139317 3.359240 4.123145 15 H 3.917857 3.403952 4.730912 4.022180 4.919312 16 H 3.889301 3.867315 4.689991 3.478498 4.072827 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804897 0.000000 14 C 1.328645 2.124431 2.126675 0.000000 15 H 2.126674 3.099904 2.524603 1.080945 0.000000 16 H 2.124430 2.515941 3.099905 1.081856 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234563 2.9700367 2.0223910 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9557249320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770770972356E-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=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001328795 -0.000050022 0.000270427 2 1 -0.000057509 0.000027857 -0.000031281 3 6 -0.004027892 -0.000705749 0.001485128 4 1 -0.000291020 -0.000109450 0.000116393 5 1 -0.000534926 -0.000046457 0.000190191 6 6 -0.004028638 0.000696420 0.001485228 7 1 -0.000291261 0.000108767 0.000116441 8 1 -0.000534882 0.000045224 0.000190192 9 6 -0.001328341 0.000047070 0.000270062 10 1 -0.000057335 -0.000027979 -0.000031369 11 6 0.005398640 -0.000003388 -0.001768232 12 1 0.000364752 0.000001364 -0.000104802 13 1 0.000476849 0.000002198 -0.000157919 14 6 0.005398729 0.000015765 -0.001767871 15 1 0.000476940 -0.000001064 -0.000157888 16 1 0.000364689 -0.000000559 -0.000104700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398729 RMS 0.001498230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44147 # 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 -1.266143 -0.735083 -0.268652 2 1 0 -1.821132 -1.188440 -1.095232 3 6 0 -0.632891 -1.503472 0.623188 4 1 0 -0.085581 -1.111861 1.469816 5 1 0 -0.625522 -2.582101 0.572934 6 6 0 -0.636182 1.502077 0.623316 7 1 0 -0.087846 1.111590 1.469799 8 1 0 -0.631282 2.580728 0.573221 9 6 0 -1.267819 0.732379 -0.268540 10 1 0 -1.823971 1.184593 -1.094965 11 6 0 1.809514 0.666182 -0.371615 12 1 0 1.448528 1.259355 -1.201186 13 1 0 2.171778 1.264987 0.452144 14 6 0 1.811148 -0.662279 -0.371209 15 1 0 2.174873 -1.259685 0.452921 16 1 0 1.451640 -1.256844 -1.200425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093974 0.000000 3 C 1.336715 2.112848 0.000000 4 H 2.134937 3.097978 1.081520 0.000000 5 H 2.128412 2.480837 1.079825 1.804865 0.000000 6 C 2.489447 3.405348 3.005550 2.802213 4.084503 7 H 2.796569 3.856657 2.802209 2.223453 3.838857 8 H 3.479426 4.290234 4.084505 3.838865 5.162832 9 C 1.467464 2.163127 2.489446 2.796568 3.479426 10 H 2.163128 2.373035 3.405350 3.856657 4.290239 11 C 3.381392 4.140632 3.415022 3.184916 4.168083 12 H 3.495259 4.085780 3.910736 3.887210 4.712321 13 H 4.042169 4.935282 3.944589 3.432307 4.758105 14 C 3.079859 3.740924 2.769432 2.681245 3.242605 15 H 3.554780 4.286013 2.823466 2.483058 3.099258 16 H 2.920065 3.275177 2.780586 3.084518 3.035739 6 7 8 9 10 6 C 0.000000 7 H 1.081520 0.000000 8 H 1.079825 1.804865 0.000000 9 C 1.336715 2.134938 2.128411 0.000000 10 H 2.112848 3.097979 2.480835 1.093974 0.000000 11 C 2.769483 2.681262 3.242789 3.079770 3.740881 12 H 2.780959 3.084872 3.036471 2.919943 3.275075 13 H 2.823146 2.482952 3.098867 3.554418 4.285559 14 C 3.415104 3.184666 4.168273 3.381663 4.141116 15 H 3.944413 3.431746 4.757914 4.042394 4.935706 16 H 3.911097 3.887106 4.712891 3.495837 4.086730 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804612 0.000000 14 C 1.328462 2.124389 2.126574 0.000000 15 H 2.126573 3.099872 2.524674 1.080917 0.000000 16 H 2.124389 2.516201 3.099873 1.081828 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123502 2.9174283 1.9974136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6363031276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762905647541E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001287782 -0.000036418 0.000247888 2 1 -0.000055976 0.000019555 -0.000024642 3 6 -0.003409180 -0.000477866 0.001235849 4 1 -0.000264450 -0.000075786 0.000107046 5 1 -0.000429227 -0.000029469 0.000152893 6 6 -0.003409528 0.000469969 0.001235927 7 1 -0.000264607 0.000075163 0.000107082 8 1 -0.000429167 0.000028481 0.000152892 9 6 -0.001287409 0.000033558 0.000247615 10 1 -0.000055845 -0.000019672 -0.000024707 11 6 0.004699830 0.000000949 -0.001493189 12 1 0.000319686 0.000000542 -0.000087917 13 1 0.000427025 0.000001163 -0.000138049 14 6 0.004699903 0.000009817 -0.001492845 15 1 0.000427089 -0.000000147 -0.000138014 16 1 0.000319640 0.000000161 -0.000087830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699903 RMS 0.001291400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400742 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70277 # 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 -1.271804 -0.735180 -0.267662 2 1 0 -1.824195 -1.187619 -1.096647 3 6 0 -0.646820 -1.505194 0.628300 4 1 0 -0.098607 -1.115099 1.474895 5 1 0 -0.645766 -2.583975 0.580229 6 6 0 -0.650112 1.503767 0.628429 7 1 0 -0.100878 1.114798 1.474880 8 1 0 -0.651523 2.582555 0.580516 9 6 0 -1.273479 0.732463 -0.267552 10 1 0 -1.827028 1.183766 -1.096383 11 6 0 1.829085 0.666128 -0.377715 12 1 0 1.464050 1.259485 -1.205349 13 1 0 2.192817 1.265017 0.445311 14 6 0 1.830719 -0.662179 -0.377307 15 1 0 2.195915 -1.259665 0.446090 16 1 0 1.467160 -1.256940 -1.204584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094099 0.000000 3 C 1.336517 2.112465 0.000000 4 H 2.134769 3.097700 1.081404 0.000000 5 H 2.128119 2.480004 1.079852 1.804829 0.000000 6 C 2.490454 3.405572 3.008963 2.806978 4.088029 7 H 2.798203 3.857940 2.806975 2.229898 3.844246 8 H 3.480161 4.289784 4.088031 3.844253 5.166534 9 C 1.467644 2.162731 2.490454 2.798202 3.480161 10 H 2.162731 2.371387 3.405574 3.857940 4.289789 11 C 3.404598 4.159291 3.443372 3.212620 4.195916 12 H 3.513238 4.100329 3.932110 3.906950 4.734110 13 H 4.063585 4.952721 3.971284 3.460581 4.784401 14 C 3.105319 3.761906 2.803591 2.712580 3.277675 15 H 3.579051 4.306566 2.859131 2.518763 3.137983 16 H 2.941426 3.293855 2.808916 3.106663 3.067741 6 7 8 9 10 6 C 0.000000 7 H 1.081404 0.000000 8 H 1.079852 1.804830 0.000000 9 C 1.336517 2.134770 2.128118 0.000000 10 H 2.112465 3.097700 2.480003 1.094099 0.000000 11 C 2.803637 2.712594 3.277852 3.105228 3.761861 12 H 2.809287 3.107018 3.068465 2.941306 3.293752 13 H 2.858807 2.518653 3.137588 3.578687 4.306110 14 C 3.443451 3.212369 4.196100 3.404867 4.159772 15 H 3.971105 3.460020 4.784206 4.063810 4.953145 16 H 3.932465 3.906841 4.734673 3.513810 4.101272 11 12 13 14 15 11 C 0.000000 12 H 1.081804 0.000000 13 H 1.080898 1.804386 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126475 3.099837 2.524684 1.080897 0.000000 16 H 2.124357 2.516428 3.099838 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030630 2.8653012 1.9727154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3217009539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756145019778E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233003 -0.000026194 0.000223497 2 1 -0.000055629 0.000012855 -0.000018157 3 6 -0.002867706 -0.000300134 0.001020277 4 1 -0.000235886 -0.000048515 0.000095260 5 1 -0.000341534 -0.000017139 0.000122922 6 6 -0.002867752 0.000293485 0.001020333 7 1 -0.000235974 0.000047958 0.000095285 8 1 -0.000341467 0.000016353 0.000122921 9 6 -0.001232701 0.000023457 0.000223302 10 1 -0.000055534 -0.000012970 -0.000018203 11 6 0.004075600 0.000003713 -0.001251513 12 1 0.000277910 -0.000000121 -0.000072249 13 1 0.000380047 0.000000412 -0.000120172 14 6 0.004075660 0.000005616 -0.001251189 15 1 0.000380091 0.000000492 -0.000120137 16 1 0.000277879 0.000000731 -0.000072174 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075660 RMS 0.001109506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96406 # 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 -1.278083 -0.735256 -0.266620 2 1 0 -1.827768 -1.187026 -1.097890 3 6 0 -0.660457 -1.506406 0.633209 4 1 0 -0.112027 -1.117416 1.480053 5 1 0 -0.664513 -2.585289 0.587082 6 6 0 -0.663748 1.504948 0.633337 7 1 0 -0.114302 1.117083 1.480039 8 1 0 -0.670268 2.583825 0.587369 9 6 0 -1.279756 0.732526 -0.266510 10 1 0 -1.830596 1.183166 -1.097629 11 6 0 1.848856 0.666086 -0.383658 12 1 0 1.479696 1.259601 -1.209322 13 1 0 2.214616 1.265025 0.438418 14 6 0 1.850490 -0.662092 -0.383249 15 1 0 2.217717 -1.259621 0.439198 16 1 0 1.482805 -1.257022 -1.208553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094194 0.000000 3 C 1.336348 2.112185 0.000000 4 H 2.134619 3.097484 1.081311 0.000000 5 H 2.127885 2.479401 1.079876 1.804796 0.000000 6 C 2.491153 3.405703 3.011356 2.810359 4.090498 7 H 2.799351 3.858834 2.810356 2.234500 3.848072 8 H 3.480666 4.289431 4.090500 3.848078 5.169117 9 C 1.467783 2.162450 2.491153 2.799350 3.480666 10 H 2.162450 2.370193 3.405705 3.858834 4.289435 11 C 3.428586 4.178722 3.471367 3.240272 4.222653 12 H 3.531783 4.115546 3.952970 3.926390 4.754774 13 H 4.086215 4.971284 3.998102 3.489169 4.810031 14 C 3.131601 3.783629 2.837412 2.744210 3.311415 15 H 3.604685 4.328263 2.895242 2.555642 3.175927 16 H 2.963440 3.313161 2.836873 3.129150 3.098317 6 7 8 9 10 6 C 0.000000 7 H 1.081311 0.000000 8 H 1.079875 1.804796 0.000000 9 C 1.336349 2.134620 2.127885 0.000000 10 H 2.112184 3.097484 2.479400 1.094194 0.000000 11 C 2.837455 2.744222 3.311586 3.131510 3.783582 12 H 2.837242 3.129506 3.099034 2.963323 3.313058 13 H 2.894916 2.555528 3.175528 3.604319 4.327804 14 C 3.471441 3.240017 4.222830 3.428852 4.179200 15 H 3.997921 3.488607 4.809832 4.086440 4.971708 16 H 3.953319 3.926277 4.755330 3.532349 4.116485 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804212 0.000000 14 C 1.328179 2.124333 2.126382 0.000000 15 H 2.126381 3.099802 2.524648 1.080886 0.000000 16 H 2.124333 2.516626 3.099803 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955488 2.8137567 1.9483030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0123018746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750350825852E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166028 -0.000018481 0.000199691 2 1 -0.000056101 0.000007748 -0.000012014 3 6 -0.002399039 -0.000169088 0.000834627 4 1 -0.000206481 -0.000027838 0.000082046 5 1 -0.000270501 -0.000008535 0.000098871 6 6 -0.002398872 0.000163524 0.000834664 7 1 -0.000206516 0.000027349 0.000082061 8 1 -0.000270434 0.000007913 0.000098872 9 6 -0.001165790 0.000015893 0.000199559 10 1 -0.000056037 -0.000007863 -0.000012044 11 6 0.003521643 0.000005480 -0.001041060 12 1 0.000239595 -0.000000699 -0.000057865 13 1 0.000336630 -0.000000168 -0.000104441 14 6 0.003521697 0.000002573 -0.001040760 15 1 0.000336660 0.000000968 -0.000104406 16 1 0.000239573 0.000001224 -0.000057801 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521697 RMS 0.000950568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22535 # 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 -1.284977 -0.735317 -0.265523 2 1 0 -1.831981 -1.186645 -1.098885 3 6 0 -0.673775 -1.507157 0.637883 4 1 0 -0.125620 -1.118871 1.485136 5 1 0 -0.681870 -2.586109 0.593528 6 6 0 -0.677065 1.505667 0.638012 7 1 0 -0.127896 1.118506 1.485122 8 1 0 -0.687621 2.584605 0.593815 9 6 0 -1.286649 0.732572 -0.265413 10 1 0 -1.834806 1.182776 -1.098626 11 6 0 1.868809 0.666053 -0.389419 12 1 0 1.495360 1.259705 -1.213036 13 1 0 2.237178 1.265017 0.431467 14 6 0 1.870443 -0.662014 -0.389008 15 1 0 2.240280 -1.259559 0.432251 16 1 0 1.498467 -1.257092 -1.212262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094259 0.000000 3 C 1.336206 2.111998 0.000000 4 H 2.134486 3.097326 1.081239 0.000000 5 H 2.127706 2.479016 1.079894 1.804762 0.000000 6 C 2.491575 3.405758 3.012826 2.812457 4.092021 7 H 2.800046 3.859368 2.812455 2.237379 3.850454 8 H 3.480974 4.289186 4.092022 3.850459 5.170717 9 C 1.467890 2.162280 2.491574 2.800045 3.480974 10 H 2.162280 2.369423 3.405759 3.859368 4.289189 11 C 3.453339 4.199009 3.498989 3.267668 4.248377 12 H 3.550798 4.131447 3.973231 3.945292 4.774336 13 H 4.110074 4.991060 4.025071 3.517947 4.835108 14 C 3.158686 3.806193 2.870856 2.775860 3.343923 15 H 3.631688 4.351208 2.931775 2.593423 3.213208 16 H 2.985988 3.333122 2.864298 3.151621 3.127464 6 7 8 9 10 6 C 0.000000 7 H 1.081239 0.000000 8 H 1.079894 1.804762 0.000000 9 C 1.336206 2.134486 2.127706 0.000000 10 H 2.111998 3.097326 2.479014 1.094259 0.000000 11 C 2.870895 2.775869 3.344087 3.158594 3.806145 12 H 2.864664 3.151976 3.128174 2.985872 3.333018 13 H 2.931447 2.593304 3.212805 3.631321 4.350747 14 C 3.499058 3.267411 4.248549 3.453603 4.199485 15 H 4.024887 3.517384 4.834905 4.110298 4.991484 16 H 3.973574 3.945175 4.774885 3.551359 4.132382 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080883 1.804082 0.000000 14 C 1.328068 2.124315 2.126293 0.000000 15 H 2.126292 3.099769 2.524578 1.080882 0.000000 16 H 2.124314 2.516799 3.099770 1.081772 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897017 2.7629029 1.9241687 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7082802731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745397006056E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089603 -0.000012661 0.000178347 2 1 -0.000056943 0.000004117 -0.000006443 3 6 -0.001997416 -0.000079448 0.000675193 4 1 -0.000177394 -0.000013390 0.000068420 5 1 -0.000214029 -0.000002897 0.000079328 6 6 -0.001997118 0.000074812 0.000675216 7 1 -0.000177392 0.000012970 0.000068426 8 1 -0.000213965 0.000002403 0.000079329 9 6 -0.001089423 0.000010244 0.000178270 10 1 -0.000056905 -0.000004234 -0.000006460 11 6 0.003033120 0.000006674 -0.000859362 12 1 0.000204738 -0.000001256 -0.000044699 13 1 0.000297210 -0.000000677 -0.000090933 14 6 0.003033171 0.000000257 -0.000859089 15 1 0.000297228 0.000001383 -0.000090899 16 1 0.000204722 0.000001704 -0.000044644 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033171 RMS 0.000812414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248044 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48664 # 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 -1.292475 -0.735367 -0.264359 2 1 0 -1.836965 -1.186445 -1.099556 3 6 0 -0.686753 -1.507521 0.642284 4 1 0 -0.139154 -1.119592 1.489990 5 1 0 -0.697985 -2.586524 0.599570 6 6 0 -0.690041 1.506001 0.642413 7 1 0 -0.141429 1.119194 1.489977 8 1 0 -0.703731 2.584983 0.599857 9 6 0 -1.294146 0.732605 -0.264250 10 1 0 -1.839788 1.182566 -1.099297 11 6 0 1.888925 0.666029 -0.394971 12 1 0 1.510909 1.259797 -1.216406 13 1 0 2.260537 1.264998 0.424450 14 6 0 1.890559 -0.661944 -0.394559 15 1 0 2.263641 -1.259486 0.425236 16 1 0 1.514015 -1.257150 -1.215628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094300 0.000000 3 C 1.336085 2.111891 0.000000 4 H 2.134366 3.097221 1.081184 0.000000 5 H 2.127575 2.478816 1.079907 1.804724 0.000000 6 C 2.491765 3.405753 3.013524 2.813468 4.092758 7 H 2.800357 3.859597 2.813466 2.238788 3.851614 8 H 3.481122 4.289043 4.092759 3.851618 5.171510 9 C 1.467972 2.162207 2.491765 2.800356 3.481122 10 H 2.162207 2.369012 3.405754 3.859597 4.289045 11 C 3.478833 4.220232 3.526235 3.294636 4.273209 12 H 3.570159 4.148014 3.992806 3.963430 4.792825 13 H 4.135192 5.012154 4.052262 3.546853 4.859809 14 C 3.186542 3.829695 2.903891 2.807259 3.375331 15 H 3.660083 4.375534 2.968747 2.631862 3.250023 16 H 3.008914 3.353736 2.891004 3.173682 3.155174 6 7 8 9 10 6 C 0.000000 7 H 1.081184 0.000000 8 H 1.079907 1.804725 0.000000 9 C 1.336085 2.134366 2.127575 0.000000 10 H 2.111891 3.097221 2.478815 1.094300 0.000000 11 C 2.903926 2.807263 3.375490 3.186450 3.829645 12 H 2.891368 3.174035 3.155877 3.008799 3.353633 13 H 2.968417 2.631738 3.249617 3.659716 4.375073 14 C 3.526300 3.294375 4.273376 3.479094 4.220706 15 H 4.052076 3.546287 4.859602 4.135416 5.012579 16 H 3.993143 3.963308 4.793368 3.570716 4.148945 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803989 0.000000 14 C 1.327974 2.124301 2.126209 0.000000 15 H 2.126208 3.099738 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853604 2.7128454 1.9002891 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4095829865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741170537350E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007159 -0.000008240 0.000160409 2 1 -0.000057741 0.000001752 -0.000001620 3 6 -0.001656064 -0.000024221 0.000538668 4 1 -0.000149623 -0.000004325 0.000055240 5 1 -0.000169678 0.000000415 0.000063117 6 6 -0.001655700 0.000020377 0.000538679 7 1 -0.000149596 0.000003970 0.000055239 8 1 -0.000169621 -0.000000808 0.000063120 9 6 -0.001007032 0.000006005 0.000160375 10 1 -0.000057722 -0.000001871 -0.000001627 11 6 0.002604792 0.000007622 -0.000703701 12 1 0.000173220 -0.000001868 -0.000032576 13 1 0.000261933 -0.000001213 -0.000079685 14 6 0.002604837 -0.000001676 -0.000703454 15 1 0.000261944 0.000001833 -0.000079653 16 1 0.000173209 0.000002247 -0.000032530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604837 RMS 0.000692830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261726 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74793 # 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 -1.300564 -0.735407 -0.263110 2 1 0 -1.842845 -1.186384 -1.099825 3 6 0 -0.699377 -1.507594 0.646369 4 1 0 -0.152407 -1.119755 1.494469 5 1 0 -0.713021 -2.586639 0.605174 6 6 0 -0.702661 1.506045 0.646498 7 1 0 -0.154678 1.119326 1.494456 8 1 0 -0.718763 2.585062 0.605462 9 6 0 -1.302234 0.732627 -0.263001 10 1 0 -1.845667 1.182493 -1.099567 11 6 0 1.909186 0.666012 -0.400288 12 1 0 1.526180 1.259878 -1.219330 13 1 0 2.284768 1.264974 0.417335 14 6 0 1.910821 -0.661880 -0.399873 15 1 0 2.287874 -1.259404 0.418124 16 1 0 1.529285 -1.257198 -1.218548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094322 0.000000 3 C 1.335983 2.111845 0.000000 4 H 2.134262 3.097158 1.081143 0.000000 5 H 2.127483 2.478758 1.079917 1.804684 0.000000 6 C 2.491783 3.405707 3.013642 2.813657 4.092906 7 H 2.800380 3.859598 2.813655 2.239082 3.851850 8 H 3.481153 4.288982 4.092907 3.851852 5.171705 9 C 1.468036 2.162207 2.491783 2.800379 3.481153 10 H 2.162207 2.368878 3.405707 3.859598 4.288984 11 C 3.505038 4.242459 3.553119 3.321029 4.297286 12 H 3.589708 4.165190 4.011588 3.980580 4.810253 13 H 4.161627 5.034692 4.079793 3.575888 4.884358 14 C 3.215136 3.854224 2.936492 2.838149 3.405784 15 H 3.689924 4.401403 3.006221 2.670766 3.286626 16 H 3.032025 3.374962 2.916770 3.194908 3.181401 6 7 8 9 10 6 C 0.000000 7 H 1.081143 0.000000 8 H 1.079917 1.804684 0.000000 9 C 1.335983 2.134262 2.127482 0.000000 10 H 2.111845 3.097158 2.478757 1.094322 0.000000 11 C 2.936522 2.838148 3.405936 3.215043 3.854175 12 H 2.917130 3.195258 3.182098 3.031911 3.374860 13 H 3.005889 2.670637 3.286217 3.689557 4.400942 14 C 3.553179 3.320762 4.297447 3.505297 4.242933 15 H 4.079604 3.575319 4.884146 4.161850 5.035117 16 H 4.011919 3.980451 4.810790 3.590261 4.166119 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080891 1.803928 0.000000 14 C 1.327893 2.124291 2.126131 0.000000 15 H 2.126130 3.099712 2.524380 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823281 2.6636817 1.8766302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1159895926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737571212105E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922261 -0.000004868 0.000145855 2 1 -0.000058192 0.000000382 0.000002368 3 6 -0.001367688 0.000004723 0.000422282 4 1 -0.000123915 0.000000533 0.000043104 5 1 -0.000135021 0.000001990 0.000049437 6 6 -0.001367304 -0.000007899 0.000422280 7 1 -0.000123871 -0.000000829 0.000043095 8 1 -0.000134971 -0.000002303 0.000049442 9 6 -0.000922185 0.000002822 0.000145859 10 1 -0.000058190 -0.000000503 0.000002371 11 6 0.002231138 0.000008595 -0.000571226 12 1 0.000144905 -0.000002624 -0.000021229 13 1 0.000230739 -0.000001888 -0.000070738 14 6 0.002231181 -0.000003506 -0.000571004 15 1 0.000230742 0.000002432 -0.000070709 16 1 0.000144895 0.000002943 -0.000021189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231181 RMS 0.000589684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394342 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00923 # 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 -1.309228 -0.735441 -0.261750 2 1 0 -1.849738 -1.186414 -1.099625 3 6 0 -0.711628 -1.507480 0.650087 4 1 0 -0.165164 -1.119558 1.498438 5 1 0 -0.727133 -2.586559 0.610279 6 6 0 -0.714909 1.505903 0.650216 7 1 0 -0.167430 1.119098 1.498423 8 1 0 -0.732871 2.584950 0.610567 9 6 0 -1.310897 0.732642 -0.261641 10 1 0 -1.852560 1.182509 -1.099366 11 6 0 1.929574 0.666000 -0.405339 12 1 0 1.540963 1.259948 -1.221679 13 1 0 2.309997 1.264948 0.410068 14 6 0 1.931209 -0.661822 -0.404922 15 1 0 2.313104 -1.259319 0.410861 16 1 0 1.544067 -1.257236 -1.220892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.335896 2.111841 0.000000 4 H 2.134172 3.097127 1.081113 0.000000 5 H 2.127418 2.478794 1.079925 1.804642 0.000000 6 C 2.491690 3.405635 3.013385 2.813315 4.092675 7 H 2.800219 3.859456 2.813314 2.238657 3.851489 8 H 3.481109 4.288978 4.092676 3.851491 5.171512 9 C 1.468084 2.162254 2.491690 2.800219 3.481109 10 H 2.162254 2.368925 3.405636 3.859456 4.288980 11 C 3.531925 4.265756 3.579650 3.346717 4.320731 12 H 3.609242 4.182874 4.029433 3.996492 4.826587 13 H 4.189473 5.058828 4.107820 3.605113 4.909008 14 C 3.244433 3.879867 2.968631 2.868289 3.435408 15 H 3.721309 4.429010 3.044309 2.710013 3.323308 16 H 3.055080 3.396710 2.941317 3.214838 3.206032 6 7 8 9 10 6 C 0.000000 7 H 1.081114 0.000000 8 H 1.079925 1.804642 0.000000 9 C 1.335896 2.134172 2.127418 0.000000 10 H 2.111841 3.097126 2.478793 1.094332 0.000000 11 C 2.968657 2.868280 3.435556 3.244340 3.879819 12 H 2.941673 3.215182 3.206723 3.054968 3.396610 13 H 3.043975 2.709876 3.322897 3.720943 4.428551 14 C 3.579705 3.346443 4.320887 3.532182 4.266230 15 H 4.107627 3.604539 4.908792 4.189695 5.059255 16 H 4.029759 3.996356 4.827120 3.609792 4.183803 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080902 1.803895 0.000000 14 C 1.327824 2.124284 2.126061 0.000000 15 H 2.126060 3.099692 2.524269 1.080901 0.000000 16 H 2.124284 2.517186 3.099693 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804051 2.6155008 1.8531582 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8272480207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734510661635E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838154 -0.000002304 0.000133949 2 1 -0.000058135 -0.000000284 0.000005545 3 6 -0.001125039 0.000015755 0.000323771 4 1 -0.000100726 0.000002479 0.000032311 5 1 -0.000107886 0.000002388 0.000037845 6 6 -0.001124672 -0.000018367 0.000323760 7 1 -0.000100676 -0.000002720 0.000032299 8 1 -0.000107844 -0.000002638 0.000037850 9 6 -0.000838119 0.000000443 0.000133981 10 1 -0.000058146 0.000000163 0.000005555 11 6 0.001906652 0.000009866 -0.000459089 12 1 0.000119670 -0.000003656 -0.000010280 13 1 0.000203360 -0.000002847 -0.000064193 14 6 0.001906696 -0.000005523 -0.000458892 15 1 0.000203359 0.000003323 -0.000064167 16 1 0.000119661 0.000003921 -0.000010245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906696 RMS 0.000501023 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002829811 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27052 # 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 -1.318457 -0.735470 -0.260258 2 1 0 -1.857757 -1.186493 -1.098888 3 6 0 -0.723484 -1.507272 0.653388 4 1 0 -0.177222 -1.119183 1.501766 5 1 0 -0.740447 -2.586380 0.614812 6 6 0 -0.726761 1.505667 0.653516 7 1 0 -0.179481 1.118694 1.501748 8 1 0 -0.746180 2.584740 0.615102 9 6 0 -1.320126 0.732650 -0.260148 10 1 0 -1.860581 1.182571 -1.098627 11 6 0 1.950065 0.665994 -0.410090 12 1 0 1.554992 1.260006 -1.223285 13 1 0 2.336399 1.264924 0.402566 14 6 0 1.951700 -0.661769 -0.409671 15 1 0 2.339507 -1.259232 0.403362 16 1 0 1.558096 -1.257265 -1.222493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335821 2.111858 0.000000 4 H 2.134099 3.097116 1.081093 0.000000 5 H 2.127372 2.478878 1.079931 1.804599 0.000000 6 C 2.491542 3.405554 3.012941 2.812714 4.092253 7 H 2.799974 3.859250 2.812713 2.237878 3.850833 8 H 3.481027 4.289004 4.092254 3.850835 5.171123 9 C 1.468121 2.162324 2.491542 2.799974 3.481027 10 H 2.162324 2.369065 3.405554 3.859250 4.289005 11 C 3.559464 4.290181 3.605819 3.371557 4.343641 12 H 3.628506 4.200915 4.046131 4.010861 4.841728 13 H 4.218872 5.084757 4.136528 3.634624 4.934022 14 C 3.274398 3.906701 3.000263 2.897435 3.464297 15 H 3.754387 4.458595 3.083172 2.749551 3.360380 16 H 3.077779 3.418821 2.964294 3.232953 3.228861 6 7 8 9 10 6 C 0.000000 7 H 1.081093 0.000000 8 H 1.079931 1.804600 0.000000 9 C 1.335821 2.134099 2.127372 0.000000 10 H 2.111858 3.097116 2.478877 1.094334 0.000000 11 C 3.000284 2.897418 3.464440 3.274305 3.906656 12 H 2.964646 3.233291 3.229547 3.077668 3.418724 13 H 3.082836 2.749406 3.359967 3.754022 4.458139 14 C 3.605870 3.371277 4.343793 3.559720 4.290657 15 H 4.136332 3.634045 4.933804 4.219094 5.085186 16 H 4.046452 4.010716 4.842256 3.629054 4.201844 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125997 3.099678 2.524158 1.080917 0.000000 16 H 2.124279 2.517273 3.099679 1.081767 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794268 2.5683873 1.8298517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5432581524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731911024709E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757450 -0.000000410 0.000123703 2 1 -0.000057515 -0.000000510 0.000008020 3 6 -0.000921382 0.000016441 0.000241160 4 1 -0.000080274 0.000002711 0.000022918 5 1 -0.000086481 0.000002118 0.000028126 6 6 -0.000921044 -0.000018580 0.000241139 7 1 -0.000080216 -0.000002903 0.000022896 8 1 -0.000086450 -0.000002320 0.000028134 9 6 -0.000757453 -0.000001271 0.000123761 10 1 -0.000057541 0.000000389 0.000008040 11 6 0.001626054 0.000011779 -0.000364577 12 1 0.000097465 -0.000005160 0.000000797 13 1 0.000179370 -0.000004301 -0.000060283 14 6 0.001626100 -0.000008079 -0.000364402 15 1 0.000179364 0.000004717 -0.000060259 16 1 0.000097454 0.000005379 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626100 RMS 0.000425107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003980704 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53180 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328245 -0.735495 -0.258616 2 1 0 -1.867010 -1.186586 -1.097554 3 6 0 -0.734909 -1.507041 0.656215 4 1 0 -0.188382 -1.118770 1.504322 5 1 0 -0.753045 -2.586174 0.618708 6 6 0 -0.738181 1.505410 0.656343 7 1 0 -0.190631 1.118255 1.504300 8 1 0 -0.758774 2.584504 0.618998 9 6 0 -1.329915 0.732654 -0.258505 10 1 0 -1.869840 1.182645 -1.097288 11 6 0 1.970626 0.665991 -0.414501 12 1 0 1.567927 1.260052 -1.223931 13 1 0 2.364212 1.264903 0.394708 14 6 0 1.972261 -0.661720 -0.414080 15 1 0 2.367321 -1.259146 0.395508 16 1 0 1.571031 -1.257283 -1.223135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335757 2.111883 0.000000 4 H 2.134043 3.097120 1.081079 0.000000 5 H 2.127338 2.478975 1.079937 1.804559 0.000000 6 C 2.491381 3.405474 3.012453 2.812058 4.091784 7 H 2.799719 3.859039 2.812057 2.237026 3.850114 8 H 3.480934 4.289040 4.091785 3.850115 5.170682 9 C 1.468150 2.162396 2.491381 2.799719 3.480934 10 H 2.162396 2.369233 3.405474 3.859040 4.289041 11 C 3.587620 4.315792 3.631587 3.395375 4.366061 12 H 3.647171 4.219100 4.061380 4.023280 4.855480 13 H 4.250020 5.112719 4.166127 3.664544 4.959664 14 C 3.304990 3.934797 3.031315 2.925328 3.492488 15 H 3.789367 4.490442 3.123020 2.789407 3.398163 16 H 3.099736 3.441060 2.985246 3.248653 3.249564 6 7 8 9 10 6 C 0.000000 7 H 1.081079 0.000000 8 H 1.079937 1.804560 0.000000 9 C 1.335757 2.134043 2.127337 0.000000 10 H 2.111883 3.097120 2.478975 1.094334 0.000000 11 C 3.031331 2.925299 3.492627 3.304898 3.934757 12 H 2.985593 3.248981 3.250246 3.099626 3.440969 13 H 3.122682 2.789252 3.397749 3.789004 4.489991 14 C 3.631633 3.395084 4.366209 3.587875 4.316271 15 H 4.165927 3.663956 4.959443 4.250242 5.113152 16 H 4.061696 4.023125 4.856004 3.647718 4.220033 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125945 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792960 2.5224306 1.8067137 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2642551786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729703580824E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681977 0.000000838 0.000114318 2 1 -0.000056354 -0.000000494 0.000009981 3 6 -0.000750802 0.000012669 0.000172532 4 1 -0.000062595 0.000002151 0.000014784 5 1 -0.000069418 0.000001593 0.000020151 6 6 -0.000750490 -0.000014412 0.000172496 7 1 -0.000062534 -0.000002302 0.000014757 8 1 -0.000069396 -0.000001755 0.000020160 9 6 -0.000682032 -0.000002350 0.000114408 10 1 -0.000056389 0.000000375 0.000010009 11 6 0.001384443 0.000014826 -0.000285178 12 1 0.000078379 -0.000007446 0.000012758 13 1 0.000158160 -0.000006578 -0.000059477 14 6 0.001384494 -0.000011681 -0.000285021 15 1 0.000158147 0.000006938 -0.000059458 16 1 0.000078364 0.000007627 0.000012782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384494 RMS 0.000360407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006566887 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79307 # 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 -1.338591 -0.735518 -0.256818 2 1 0 -1.877606 -1.186674 -1.095561 3 6 0 -0.745850 -1.506831 0.658515 4 1 0 -0.198439 -1.118404 1.505970 5 1 0 -0.764962 -2.585985 0.621914 6 6 0 -0.749117 1.505174 0.658642 7 1 0 -0.200676 1.117864 1.505942 8 1 0 -0.770688 2.584288 0.622206 9 6 0 -1.340262 0.732653 -0.256706 10 1 0 -1.880443 1.182710 -1.095289 11 6 0 1.991208 0.665992 -0.418521 12 1 0 1.579336 1.260084 -1.223336 13 1 0 2.393736 1.264889 0.386325 14 6 0 1.992843 -0.661674 -0.418098 15 1 0 2.396846 -1.259063 0.387129 16 1 0 1.582440 -1.257291 -1.222535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.335702 2.111908 0.000000 4 H 2.134003 3.097132 1.081071 0.000000 5 H 2.127310 2.479066 1.079944 1.804522 0.000000 6 C 2.491234 3.405402 3.012007 2.811472 4.091355 7 H 2.799500 3.858861 2.811472 2.236269 3.849471 8 H 3.480848 4.289073 4.091355 3.849472 5.170276 9 C 1.468172 2.162460 2.491234 2.799500 3.480848 10 H 2.162460 2.369385 3.405402 3.858862 4.289073 11 C 3.616343 4.342635 3.656864 3.417937 4.387976 12 H 3.664816 4.237145 4.074760 4.033212 4.867538 13 H 4.283167 5.143006 4.196846 3.695005 4.986192 14 C 3.336153 3.964210 3.061671 2.951671 3.519956 15 H 3.826520 4.524881 3.164107 2.829681 3.436986 16 H 3.120461 3.463095 3.003590 3.261221 3.267678 6 7 8 9 10 6 C 0.000000 7 H 1.081071 0.000000 8 H 1.079944 1.804522 0.000000 9 C 1.335702 2.134003 2.127310 0.000000 10 H 2.111908 3.097132 2.479066 1.094335 0.000000 11 C 3.061681 2.951627 3.520090 3.336063 3.964176 12 H 3.003931 3.261538 3.268356 3.120354 3.463013 13 H 3.163767 2.829511 3.436572 3.826160 4.524438 14 C 3.656904 3.417633 4.388121 3.616598 4.343120 15 H 4.196643 3.694408 4.985968 4.283390 5.143445 16 H 4.075070 4.033045 4.868060 3.665363 4.238084 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800001 2.4777375 1.7837799 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9909538436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727827478248E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612839 0.000001389 0.000105454 2 1 -0.000054690 -0.000000350 0.000011663 3 6 -0.000608308 0.000008270 0.000115863 4 1 -0.000047626 0.000001377 0.000007665 5 1 -0.000055676 0.000001082 0.000013759 6 6 -0.000608022 -0.000009685 0.000115813 7 1 -0.000047561 -0.000001491 0.000007626 8 1 -0.000055662 -0.000001215 0.000013771 9 6 -0.000612933 -0.000002745 0.000105572 10 1 -0.000054738 0.000000234 0.000011702 11 6 0.001177395 0.000019767 -0.000218626 12 1 0.000062736 -0.000011008 0.000026711 13 1 0.000138888 -0.000010184 -0.000062617 14 6 0.001177457 -0.000017096 -0.000218485 15 1 0.000138865 0.000010492 -0.000062603 16 1 0.000062714 0.000011162 0.000026730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177457 RMS 0.000305601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011461809 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05433 # 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 -1.349487 -0.735538 -0.254867 2 1 0 -1.889642 -1.186747 -1.092853 3 6 0 -0.756233 -1.506659 0.660227 4 1 0 -0.207181 -1.118116 1.506565 5 1 0 -0.776185 -2.585832 0.624392 6 6 0 -0.759495 1.504978 0.660353 7 1 0 -0.209402 1.117555 1.506528 8 1 0 -0.781908 2.584108 0.624688 9 6 0 -1.351160 0.732650 -0.254752 10 1 0 -1.892491 1.182757 -1.092571 11 6 0 2.011734 0.665996 -0.422090 12 1 0 1.588683 1.260099 -1.221131 13 1 0 2.425326 1.264884 0.377183 14 6 0 2.013370 -0.661631 -0.421664 15 1 0 2.428437 -1.258985 0.377992 16 1 0 1.591787 -1.257287 -1.220326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.335655 2.111930 0.000000 4 H 2.133980 3.097152 1.081069 0.000000 5 H 2.127289 2.479144 1.079951 1.804489 0.000000 6 C 2.491110 3.405340 3.011639 2.811005 4.091002 7 H 2.799332 3.858729 2.811005 2.235672 3.848958 8 H 3.480777 4.289098 4.091002 3.848958 5.169943 9 C 1.468189 2.162512 2.491110 2.799332 3.480777 10 H 2.162512 2.369506 3.405340 3.858729 4.289098 11 C 3.645555 4.370734 3.681506 3.438946 4.409309 12 H 3.680907 4.254674 4.085718 4.039971 4.877473 13 H 4.318610 5.175949 4.228934 3.726163 5.013860 14 C 3.367802 3.994964 3.091159 2.976121 3.546604 15 H 3.866163 4.562280 3.206730 2.870541 3.477188 16 H 3.139335 3.484476 3.018586 3.269800 3.282577 6 7 8 9 10 6 C 0.000000 7 H 1.081070 0.000000 8 H 1.079951 1.804490 0.000000 9 C 1.335655 2.133980 2.127289 0.000000 10 H 2.111930 3.097152 2.479144 1.094338 0.000000 11 C 3.091162 2.976058 3.546736 3.367715 3.994942 12 H 3.018921 3.270100 3.283253 3.139230 3.484406 13 H 3.206387 2.870352 3.476775 3.865807 4.561849 14 C 3.681540 3.438625 4.409451 3.645812 4.371228 15 H 4.228727 3.725551 5.013635 4.318834 5.176396 16 H 4.086023 4.039788 4.877993 3.681456 4.255623 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124278 2.125871 0.000000 15 H 2.125870 3.099704 2.523871 1.081000 0.000000 16 H 2.124277 2.517388 3.099705 1.081849 1.804053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816083 2.4344498 1.7611230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7246489219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726228528322E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550501 0.000001114 0.000097239 2 1 -0.000052559 -0.000000111 0.000013339 3 6 -0.000489832 0.000005221 0.000069049 4 1 -0.000035257 0.000000638 0.000001243 5 1 -0.000044527 0.000000726 0.000008729 6 6 -0.000489559 -0.000006365 0.000068981 7 1 -0.000035187 -0.000000721 0.000001188 8 1 -0.000044523 -0.000000832 0.000008744 9 6 -0.000550647 -0.000002326 0.000097390 10 1 -0.000052617 -0.000000004 0.000013395 11 6 0.001001001 0.000027761 -0.000162922 12 1 0.000051249 -0.000016612 0.000044273 13 1 0.000120352 -0.000015908 -0.000071074 14 6 0.001001081 -0.000025493 -0.000162795 15 1 0.000120314 0.000016161 -0.000071064 16 1 0.000051212 0.000016751 0.000044285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001081 RMS 0.000259600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020497766 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31556 # 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 -1.360912 -0.735557 -0.252775 2 1 0 -1.903192 -1.186805 -1.089373 3 6 0 -0.765962 -1.506526 0.661288 4 1 0 -0.214389 -1.117905 1.505955 5 1 0 -0.786660 -2.585715 0.626112 6 6 0 -0.769218 1.504823 0.661412 7 1 0 -0.216588 1.117325 1.505905 8 1 0 -0.792383 2.583966 0.626411 9 6 0 -1.362589 0.732644 -0.252656 10 1 0 -1.906060 1.182786 -1.089077 11 6 0 2.032093 0.666003 -0.425133 12 1 0 1.595326 1.260096 -1.216854 13 1 0 2.459373 1.264889 0.366976 14 6 0 2.033729 -0.661592 -0.424706 15 1 0 2.462484 -1.258912 0.367789 16 1 0 1.598430 -1.257269 -1.216044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.335616 2.111949 0.000000 4 H 2.133972 3.097181 1.081074 0.000000 5 H 2.127273 2.479210 1.079960 1.804462 0.000000 6 C 2.491012 3.405291 3.011351 2.810656 4.090727 7 H 2.799215 3.858642 2.810656 2.235231 3.848574 8 H 3.480722 4.289117 4.090727 3.848575 5.169684 9 C 1.468202 2.162551 2.491012 2.799215 3.480722 10 H 2.162551 2.369593 3.405290 3.858642 4.289117 11 C 3.675127 4.400065 3.705308 3.458050 4.429915 12 H 3.694783 4.271206 4.093567 4.042727 4.884735 13 H 4.356656 5.211883 4.262646 3.758188 5.042919 14 C 3.399797 4.027031 3.119546 2.998283 3.572263 15 H 3.908626 4.603004 3.251203 2.912207 3.519101 16 H 3.155595 3.504621 3.029332 3.273379 3.293472 6 7 8 9 10 6 C 0.000000 7 H 1.081074 0.000000 8 H 1.079960 1.804463 0.000000 9 C 1.335616 2.133971 2.127273 0.000000 10 H 2.111949 3.097181 2.479210 1.094344 0.000000 11 C 3.119542 2.998194 3.572394 3.399714 4.027026 12 H 3.029660 3.273657 3.294149 3.155495 3.504570 13 H 3.250855 2.911992 3.518691 3.908276 4.602590 14 C 3.705336 3.457706 4.430057 3.675387 4.400575 15 H 4.262434 3.757557 5.042694 4.356883 5.212343 16 H 4.093867 4.042523 4.885255 3.695335 4.272171 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081051 1.804194 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099751 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099751 1.081912 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842530 2.3927653 1.7388568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4672867888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724858023704E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495034 -0.000000133 0.000090105 2 1 -0.000049980 0.000000244 0.000015301 3 6 -0.000392078 0.000004240 0.000030019 4 1 -0.000025362 -0.000000027 -0.000004821 5 1 -0.000035472 0.000000559 0.000004805 6 6 -0.000391811 -0.000005167 0.000029927 7 1 -0.000025293 -0.000000028 -0.000004897 8 1 -0.000035472 -0.000000646 0.000004822 9 6 -0.000495233 -0.000000943 0.000090299 10 1 -0.000050043 -0.000000360 0.000015378 11 6 0.000851870 0.000040499 -0.000116342 12 1 0.000045203 -0.000025380 0.000067663 13 1 0.000100820 -0.000024891 -0.000086852 14 6 0.000851978 -0.000038572 -0.000116223 15 1 0.000100761 0.000025082 -0.000086850 16 1 0.000045145 0.000025522 0.000067667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851978 RMS 0.000221639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036685678 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57676 # 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 -1.372814 -0.735575 -0.250560 2 1 0 -1.918280 -1.186851 -1.085081 3 6 0 -0.774922 -1.506426 0.661634 4 1 0 -0.219847 -1.117754 1.503996 5 1 0 -0.796303 -2.585628 0.627042 6 6 0 -0.778171 1.504701 0.661756 7 1 0 -0.222018 1.117160 1.503928 8 1 0 -0.802028 2.583858 0.627347 9 6 0 -1.374497 0.732635 -0.250436 10 1 0 -1.921174 1.182800 -1.084765 11 6 0 2.052122 0.666011 -0.427572 12 1 0 1.598559 1.260069 -1.209943 13 1 0 2.496236 1.264906 0.355313 14 6 0 2.053759 -0.661555 -0.427142 15 1 0 2.499348 -1.258845 0.356130 16 1 0 1.601663 -1.257235 -1.209129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.335584 2.111968 0.000000 4 H 2.133978 3.097220 1.081086 0.000000 5 H 2.127263 2.479270 1.079969 1.804440 0.000000 6 C 2.490935 3.405251 3.011128 2.810403 4.090517 7 H 2.799141 3.858593 2.810403 2.234915 3.848295 8 H 3.480682 4.289134 4.090517 3.848296 5.169489 9 C 1.468211 2.162581 2.490935 2.799141 3.480682 10 H 2.162581 2.369652 3.405251 3.858594 4.289134 11 C 3.704857 4.430520 3.728007 3.474855 4.449595 12 H 3.705680 4.286159 4.097525 4.040558 4.888688 13 H 4.397562 5.251076 4.298208 3.791260 5.073585 14 C 3.431918 4.060284 3.146534 3.017730 3.596695 15 H 3.954178 4.647333 3.297798 2.954915 3.563013 16 H 3.168359 3.522831 3.034799 3.270841 3.299453 6 7 8 9 10 6 C 0.000000 7 H 1.081087 0.000000 8 H 1.079969 1.804441 0.000000 9 C 1.335584 2.133978 2.127263 0.000000 10 H 2.111968 3.097220 2.479270 1.094353 0.000000 11 C 3.146521 3.017606 3.596827 3.431841 4.060303 12 H 3.035119 3.271089 3.300131 3.168265 3.522806 13 H 3.297446 2.954666 3.562609 3.953836 4.646943 14 C 3.728028 3.474482 4.449738 3.705122 4.431050 15 H 4.297991 3.790604 5.073363 4.397794 5.251554 16 H 4.097818 4.040328 4.889210 3.706239 4.287146 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081121 1.804404 0.000000 14 C 1.327567 2.124294 2.125859 0.000000 15 H 2.125858 3.099828 2.523754 1.081120 0.000000 16 H 2.124293 2.517307 3.099829 1.082002 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881018 2.3529527 1.7171396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2214979709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723671649276E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446272 -0.000002526 0.000084570 2 1 -0.000046948 0.000000758 0.000017800 3 6 -0.000312406 0.000005417 -0.000003061 4 1 -0.000017824 -0.000000683 -0.000010833 5 1 -0.000028142 0.000000575 0.000001738 6 6 -0.000312130 -0.000006177 -0.000003188 7 1 -0.000017757 0.000000653 -0.000010943 8 1 -0.000028147 -0.000000648 0.000001761 9 6 -0.000446528 0.000001579 0.000084815 10 1 -0.000047015 -0.000000875 0.000017910 11 6 0.000727096 0.000060136 -0.000077445 12 1 0.000046602 -0.000038747 0.000099527 13 1 0.000077902 -0.000038595 -0.000112419 14 6 0.000727249 -0.000058493 -0.000077329 15 1 0.000077810 0.000038709 -0.000112426 16 1 0.000046511 0.000038916 0.000099522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727249 RMS 0.000191466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064440958 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83792 # 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 -1.385092 -0.735592 -0.248251 2 1 0 -1.934838 -1.186888 -1.079962 3 6 0 -0.782992 -1.506349 0.661214 4 1 0 -0.223387 -1.117646 1.500585 5 1 0 -0.805014 -2.585566 0.627160 6 6 0 -0.786233 1.504606 0.661332 7 1 0 -0.225521 1.117043 1.500491 8 1 0 -0.810744 2.583775 0.627472 9 6 0 -1.386784 0.732625 -0.248120 10 1 0 -1.937769 1.182801 -1.079618 11 6 0 2.071611 0.666021 -0.429331 12 1 0 1.597719 1.260017 -1.199785 13 1 0 2.536133 1.264937 0.341738 14 6 0 2.073247 -0.661521 -0.428899 15 1 0 2.539245 -1.258786 0.342559 16 1 0 1.600823 -1.257184 -1.198967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.335559 2.111989 0.000000 4 H 2.133998 3.097270 1.081107 0.000000 5 H 2.127260 2.479328 1.079978 1.804425 0.000000 6 C 2.490875 3.405222 3.010957 2.810222 4.090357 7 H 2.799100 3.858575 2.810222 2.234690 3.848094 8 H 3.480655 4.289150 4.090357 3.848094 5.169343 9 C 1.468218 2.162604 2.490875 2.799100 3.480655 10 H 2.162604 2.369690 3.405222 3.858576 4.289150 11 C 3.734448 4.461863 3.749299 3.488991 4.468105 12 H 3.712820 4.298913 4.096814 4.032580 4.888697 13 H 4.441420 5.293605 4.335745 3.825517 5.105987 14 C 3.463846 4.094464 3.171780 3.034054 3.619613 15 H 4.002900 4.695334 3.346654 2.998847 3.609074 16 H 3.176729 3.538361 3.033963 3.261103 3.299605 6 7 8 9 10 6 C 0.000000 7 H 1.081107 0.000000 8 H 1.079978 1.804426 0.000000 9 C 1.335559 2.133998 2.127260 0.000000 10 H 2.111990 3.097270 2.479328 1.094364 0.000000 11 C 3.171757 3.033884 3.619749 3.463779 4.094516 12 H 3.034272 3.261309 3.300287 3.176644 3.538372 13 H 3.346297 2.998553 3.608679 4.002570 4.694976 14 C 3.749311 3.488577 4.468251 3.734721 4.462422 15 H 4.335523 3.824827 5.105769 4.441658 5.294109 16 H 4.097100 4.032315 4.889223 3.713387 4.299931 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804700 0.000000 14 C 1.327543 2.124312 2.125884 0.000000 15 H 2.125883 3.099946 2.523725 1.081216 0.000000 16 H 2.124311 2.517203 3.099947 1.082129 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933203 2.3153443 1.6961708 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9904786583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722628733065E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403951 -0.000006082 0.000080965 2 1 -0.000043493 0.000001452 0.000020968 3 6 -0.000248622 0.000008542 -0.000031582 4 1 -0.000012487 -0.000001389 -0.000016958 5 1 -0.000022263 0.000000743 -0.000000673 6 6 -0.000248325 -0.000009183 -0.000031756 7 1 -0.000012427 0.000001384 -0.000017120 8 1 -0.000022273 -0.000000805 -0.000000643 9 6 -0.000404276 0.000005263 0.000081282 10 1 -0.000043558 -0.000001577 0.000021129 11 6 0.000624166 0.000088743 -0.000045082 12 1 0.000057972 -0.000058100 0.000142061 13 1 0.000048729 -0.000058422 -0.000149826 14 6 0.000624386 -0.000087333 -0.000044962 15 1 0.000048589 0.000058436 -0.000149846 16 1 0.000057833 0.000058328 0.000142043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624386 RMS 0.000169641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106134728 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09904 # 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 -1.397594 -0.735609 -0.245881 2 1 0 -1.952671 -1.186918 -1.074054 3 6 0 -0.790076 -1.506292 0.660009 4 1 0 -0.224942 -1.117568 1.495695 5 1 0 -0.812712 -2.585521 0.626467 6 6 0 -0.793306 1.504531 0.660121 7 1 0 -0.227026 1.116960 1.495567 8 1 0 -0.818450 2.583712 0.626789 9 6 0 -1.399298 0.732614 -0.245739 10 1 0 -1.955653 1.182793 -1.073671 11 6 0 2.090320 0.666032 -0.430362 12 1 0 1.592381 1.259935 -1.185810 13 1 0 2.578994 1.264980 0.325783 14 6 0 2.091957 -0.661489 -0.429927 15 1 0 2.582107 -1.258735 0.326608 16 1 0 1.595486 -1.257112 -1.184988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094378 0.000000 3 C 1.335539 2.112013 0.000000 4 H 2.134031 3.097332 1.081135 0.000000 5 H 2.127264 2.479389 1.079988 1.804415 0.000000 6 C 2.490829 3.405201 3.010825 2.810094 4.090237 7 H 2.799085 3.858582 2.810094 2.234529 3.847951 8 H 3.480639 4.289169 4.090237 3.847951 5.169236 9 C 1.468224 2.162621 2.490829 2.799085 3.480639 10 H 2.162622 2.369713 3.405201 3.858583 4.289169 11 C 3.763532 4.493722 3.768896 3.500195 4.485207 12 H 3.715590 4.308941 4.090863 4.018165 4.884297 13 H 4.488029 5.339226 4.375190 3.860996 5.140082 14 C 3.495186 4.129163 3.194959 3.046974 3.640737 15 H 4.054555 4.746706 3.397654 3.044046 3.657194 16 H 3.180002 3.550584 3.026054 3.243376 3.293244 6 7 8 9 10 6 C 0.000000 7 H 1.081135 0.000000 8 H 1.079988 1.804417 0.000000 9 C 1.335539 2.134031 2.127264 0.000000 10 H 2.112014 3.097332 2.479389 1.094378 0.000000 11 C 3.194923 3.046741 3.640880 3.495133 4.129260 12 H 3.026350 3.243526 3.293935 3.179928 3.550644 13 H 3.397290 3.043691 3.656814 4.054240 4.746394 14 C 3.768898 3.499727 4.485359 3.763816 4.494321 15 H 4.374961 3.860261 5.139873 4.488277 5.339766 16 H 4.091140 4.017852 4.884828 3.716171 4.310001 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081340 1.805088 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125931 3.100107 2.523717 1.081339 0.000000 16 H 2.124336 2.517049 3.100107 1.082296 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000268 2.2802782 1.6761649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7775239782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721692214175E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367770 -0.000010579 0.000079252 2 1 -0.000039729 0.000002294 0.000024687 3 6 -0.000198788 0.000013126 -0.000056284 4 1 -0.000009087 -0.000002150 -0.000023094 5 1 -0.000017621 0.000001017 -0.000002577 6 6 -0.000198459 -0.000013698 -0.000056525 7 1 -0.000009044 0.000002172 -0.000023334 8 1 -0.000017636 -0.000001074 -0.000002538 9 6 -0.000368175 0.000009895 0.000079668 10 1 -0.000039784 -0.000002433 0.000024922 11 6 0.000540787 0.000126994 -0.000018410 12 1 0.000081453 -0.000083887 0.000195166 13 1 0.000010854 -0.000084825 -0.000198873 14 6 0.000541097 -0.000125772 -0.000018279 15 1 0.000010651 0.000084708 -0.000198910 16 1 0.000081252 0.000084212 0.000195130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541097 RMS 0.000157498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169630996 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36014 # 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 -1.410132 -0.735625 -0.243486 2 1 0 -1.971456 -1.186945 -1.067453 3 6 0 -0.796140 -1.506248 0.658057 4 1 0 -0.224610 -1.117513 1.489421 5 1 0 -0.819370 -2.585491 0.625013 6 6 0 -0.799357 1.504474 0.658162 7 1 0 -0.226627 1.116905 1.489245 8 1 0 -0.825121 2.583666 0.625346 9 6 0 -1.411854 0.732603 -0.243332 10 1 0 -1.974508 1.182778 -1.067018 11 6 0 2.108047 0.666043 -0.430668 12 1 0 1.582583 1.259823 -1.167632 13 1 0 2.624362 1.265035 0.307055 14 6 0 2.109684 -0.661460 -0.430232 15 1 0 2.627474 -1.258692 0.307883 16 1 0 1.585688 -1.257018 -1.166806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 C 1.335525 2.112039 0.000000 4 H 2.134074 3.097402 1.081170 0.000000 5 H 2.127274 2.479451 1.079999 1.804411 0.000000 6 C 2.490795 3.405186 3.010724 2.810008 4.090148 7 H 2.799091 3.858608 2.810009 2.234419 3.847853 8 H 3.480633 4.289191 4.090148 3.847853 5.169161 9 C 1.468229 2.162636 2.490795 2.799091 3.480633 10 H 2.162636 2.369724 3.405186 3.858609 4.289191 11 C 3.791740 4.525639 3.786617 3.508433 4.500745 12 H 3.713786 4.316006 4.079536 3.997200 4.875387 13 H 4.536836 5.387302 4.416225 3.897585 5.175610 14 C 3.525547 4.163879 3.215874 3.056465 3.659890 15 H 4.108512 4.800714 3.450367 3.090363 3.706980 16 H 3.177940 3.559221 3.010871 3.217480 3.280207 6 7 8 9 10 6 C 0.000000 7 H 1.081171 0.000000 8 H 1.079999 1.804413 0.000000 9 C 1.335525 2.134074 2.127274 0.000000 10 H 2.112040 3.097404 2.479451 1.094393 0.000000 11 C 3.215823 3.056148 3.660044 3.525511 4.164038 12 H 3.011149 3.217555 3.280910 3.177884 3.559348 13 H 3.449994 3.089927 3.706620 4.108217 4.800463 14 C 3.786607 3.507894 4.500908 3.792040 4.526293 15 H 4.415988 3.896789 5.175414 4.537098 5.387890 16 H 4.079802 3.996823 4.875927 3.714384 4.317123 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081484 1.805555 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100300 2.523730 1.081483 0.000000 16 H 2.124364 2.516843 3.100300 1.082498 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082443 2.2479837 1.6572946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5851154674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720829617435E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337361 -0.000015417 0.000078905 2 1 -0.000035897 0.000003179 0.000028517 3 6 -0.000161050 0.000018330 -0.000077152 4 1 -0.000007220 -0.000002898 -0.000028793 5 1 -0.000014039 0.000001328 -0.000004073 6 6 -0.000160666 -0.000018878 -0.000077490 7 1 -0.000007194 0.000002950 -0.000029143 8 1 -0.000014064 -0.000001384 -0.000004016 9 6 -0.000337870 0.000014876 0.000079462 10 1 -0.000035942 -0.000003342 0.000028860 11 6 0.000474731 0.000172563 0.000003122 12 1 0.000117171 -0.000114544 0.000254488 13 1 -0.000036177 -0.000116219 -0.000255167 14 6 0.000475143 -0.000171489 0.000003272 15 1 -0.000036455 0.000115945 -0.000255224 16 1 0.000116891 0.000115000 0.000254432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475143 RMS 0.000155808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248355873 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62126 # 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 -1.422534 -0.735642 -0.241101 2 1 0 -1.990799 -1.186967 -1.060313 3 6 0 -0.801254 -1.506217 0.655460 4 1 0 -0.222678 -1.117479 1.481986 5 1 0 -0.825057 -2.585474 0.622898 6 6 0 -0.804455 1.504431 0.655553 7 1 0 -0.224603 1.116873 1.481742 8 1 0 -0.830828 2.583635 0.623250 9 6 0 -1.424280 0.732591 -0.240927 10 1 0 -1.993948 1.182757 -1.059804 11 6 0 2.124701 0.666054 -0.430321 12 1 0 1.568945 1.259682 -1.145178 13 1 0 2.671426 1.265101 0.285333 14 6 0 2.126337 -0.661433 -0.429884 15 1 0 2.674537 -1.258658 0.286166 16 1 0 1.572048 -1.256900 -1.144349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094408 0.000000 3 C 1.335514 2.112064 0.000000 4 H 2.134124 3.097478 1.081209 0.000000 5 H 2.127288 2.479511 1.080010 1.804412 0.000000 6 C 2.490770 3.405177 3.010649 2.809958 4.090086 7 H 2.799114 3.858649 2.809959 2.234353 3.847796 8 H 3.480635 4.289215 4.090086 3.847795 5.169112 9 C 1.468234 2.162647 2.490770 2.799114 3.480635 10 H 2.162647 2.369727 3.405177 3.858651 4.289214 11 C 3.818826 4.557183 3.802485 3.513986 4.514729 12 H 3.707779 4.320310 4.063291 3.970240 4.862362 13 H 4.587005 5.436888 4.458329 3.935035 5.212127 14 C 3.554664 4.198147 3.234566 3.062858 3.677093 15 H 4.163839 4.856286 3.504110 3.137479 3.757790 16 H 3.170977 3.564525 2.988986 3.184042 3.261040 6 7 8 9 10 6 C 0.000000 7 H 1.081211 0.000000 8 H 1.080010 1.804414 0.000000 9 C 1.335514 2.134125 2.127287 0.000000 10 H 2.112065 3.097480 2.479512 1.094409 0.000000 11 C 3.234494 3.062426 3.677266 3.554654 4.198393 12 H 2.989241 3.184010 3.261764 3.170945 3.564747 13 H 3.503725 3.136933 3.757460 4.163572 4.856119 14 C 3.802457 3.513347 4.514907 3.819149 4.557916 15 H 4.458082 3.934154 5.211951 4.587288 5.437546 16 H 4.063541 3.969775 4.862914 3.708401 4.321506 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 H 1.081632 1.806061 0.000000 14 C 1.327488 2.124386 2.126074 0.000000 15 H 2.126073 3.100502 2.523761 1.081631 0.000000 16 H 2.124386 2.516584 3.100502 1.082718 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178712 2.2184519 1.6396202 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4138529373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720014887525E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312212 -0.000019783 0.000079079 2 1 -0.000032312 0.000003953 0.000031809 3 6 -0.000133605 0.000023109 -0.000093575 4 1 -0.000006387 -0.000003520 -0.000033387 5 1 -0.000011373 0.000001603 -0.000005212 6 6 -0.000133160 -0.000023695 -0.000094038 7 1 -0.000006409 0.000003613 -0.000033891 8 1 -0.000011398 -0.000001663 -0.000005137 9 6 -0.000312847 0.000019418 0.000079832 10 1 -0.000032321 -0.000004157 0.000032305 11 6 0.000423740 0.000219813 0.000019776 12 1 0.000161994 -0.000146262 0.000311504 13 1 -0.000089628 -0.000148792 -0.000310184 14 6 0.000424259 -0.000218852 0.000019947 15 1 -0.000089983 0.000148341 -0.000310259 16 1 0.000161639 0.000146874 0.000311431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424259 RMS 0.000162567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333183838 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88241 # 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 -1.434692 -0.735658 -0.238742 2 1 0 -2.010330 -1.186987 -1.052808 3 6 0 -0.805595 -1.506196 0.652368 4 1 0 -0.219587 -1.117465 1.473700 5 1 0 -0.829944 -2.585468 0.620269 6 6 0 -0.808775 1.504400 0.652447 7 1 0 -0.221394 1.116866 1.473366 8 1 0 -0.835741 2.583618 0.620644 9 6 0 -1.436469 0.732581 -0.238544 10 1 0 -2.013606 1.182734 -1.052202 11 6 0 2.140358 0.666064 -0.429456 12 1 0 1.552599 1.259516 -1.118733 13 1 0 2.719207 1.265174 0.260626 14 6 0 2.141993 -0.661408 -0.429016 15 1 0 2.722317 -1.258632 0.261462 16 1 0 1.555701 -1.256762 -1.117901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094423 0.000000 3 C 1.335504 2.112086 0.000000 4 H 2.134178 3.097554 1.081251 0.000000 5 H 2.127303 2.479566 1.080023 1.804415 0.000000 6 C 2.490753 3.405172 3.010598 2.809942 4.090049 7 H 2.799152 3.858703 2.809944 2.234331 3.847776 8 H 3.480643 4.289238 4.090049 3.847774 5.169089 9 C 1.468240 2.162657 2.490753 2.799152 3.480643 10 H 2.162657 2.369723 3.405172 3.858704 4.289238 11 C 3.844759 4.588091 3.816765 3.517430 4.527369 12 H 3.698514 4.322521 4.043148 3.938450 4.846085 13 H 4.637626 5.486960 4.500909 3.973037 5.249120 14 C 3.582512 4.231683 3.251359 3.066819 3.692616 15 H 4.219529 4.912270 3.558126 3.185004 3.808910 16 H 3.160208 3.567308 2.961720 3.144431 3.236973 6 7 8 9 10 6 C 0.000000 7 H 1.081253 0.000000 8 H 1.080023 1.804417 0.000000 9 C 1.335504 2.134179 2.127303 0.000000 10 H 2.112088 3.097557 2.479567 1.094424 0.000000 11 C 3.251262 3.066239 3.692815 3.582536 4.232041 12 H 2.961948 3.144261 3.237723 3.160210 3.567652 13 H 3.557726 3.184316 3.808617 4.219298 4.912213 14 C 3.816716 3.516662 4.527569 3.845111 4.588924 15 H 4.500647 3.972044 5.248969 4.637935 5.487709 16 H 4.043377 3.937872 4.846654 3.699167 4.323819 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081763 1.806554 0.000000 14 C 1.327473 2.124392 2.126147 0.000000 15 H 2.126146 3.100684 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 3.100684 1.082935 1.806555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286887 2.1913694 1.6230462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2618167197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230368695E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291493 -0.000023002 0.000078952 2 1 -0.000029186 0.000004495 0.000034008 3 6 -0.000114899 0.000026613 -0.000104729 4 1 -0.000006178 -0.000003922 -0.000036308 5 1 -0.000009506 0.000001783 -0.000006003 6 6 -0.000114379 -0.000027265 -0.000105345 7 1 -0.000006241 0.000004055 -0.000036981 8 1 -0.000009536 -0.000001849 -0.000005906 9 6 -0.000292268 0.000022811 0.000079932 10 1 -0.000029165 -0.000004743 0.000034675 11 6 0.000385589 0.000261725 0.000031597 12 1 0.000210106 -0.000174293 0.000356585 13 1 -0.000144148 -0.000177783 -0.000354341 14 6 0.000386194 -0.000260848 0.000031793 15 1 -0.000144572 0.000177161 -0.000354430 16 1 0.000209683 0.000175061 0.000356501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386194 RMS 0.000173002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420198658 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434326 -0.735658 -0.238867 2 1 0 -2.009659 -1.186989 -1.053099 3 6 0 -0.805544 -1.506194 0.652421 4 1 0 -0.219868 -1.117463 1.473940 5 1 0 -0.829866 -2.585466 0.620310 6 6 0 -0.808725 1.504398 0.652500 7 1 0 -0.221678 1.116863 1.473608 8 1 0 -0.835663 2.583617 0.620684 9 6 0 -1.436103 0.732582 -0.238669 10 1 0 -2.012931 1.182737 -1.052495 11 6 0 2.139967 0.666064 -0.429392 12 1 0 1.551249 1.259494 -1.116671 13 1 0 2.719780 1.265165 0.258678 14 6 0 2.141603 -0.661409 -0.428952 15 1 0 2.722890 -1.258623 0.259513 16 1 0 1.554350 -1.256742 -1.115839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.335472 2.112009 0.000000 4 H 2.134102 3.097437 1.081214 0.000000 5 H 2.127286 2.479506 1.080024 1.804388 0.000000 6 C 2.490735 3.405125 3.010594 2.809924 4.090046 7 H 2.799093 3.858609 2.809925 2.234327 3.847759 8 H 3.480634 4.289206 4.090045 3.847758 5.169086 9 C 1.468241 2.162641 2.490735 2.799093 3.480634 10 H 2.162641 2.369728 3.405124 3.858610 4.289205 11 C 3.844047 4.587180 3.816420 3.517451 4.527056 12 H 3.696597 4.320808 4.041434 3.936755 4.844639 13 H 4.637611 5.486475 4.501486 3.974331 5.249583 14 C 3.581747 4.230694 3.250955 3.066844 3.692232 15 H 4.219516 4.911731 3.558864 3.186625 3.809562 16 H 3.157973 3.565244 2.959403 3.142324 3.234843 6 7 8 9 10 6 C 0.000000 7 H 1.081215 0.000000 8 H 1.080024 1.804390 0.000000 9 C 1.335472 2.134102 2.127286 0.000000 10 H 2.112009 3.097438 2.479506 1.094387 0.000000 11 C 3.250858 3.066268 3.692430 3.581770 4.231048 12 H 2.959631 3.142158 3.235591 3.157973 3.565584 13 H 3.558465 3.185942 3.809270 4.219284 4.911672 14 C 3.816372 3.516687 4.527256 3.844398 4.588010 15 H 4.501225 3.973341 5.249433 4.637920 5.487221 16 H 4.041663 3.936180 4.845207 3.697248 4.322102 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516238 3.099602 1.082174 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288947 2.1921461 1.6234417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2731242377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719215519657E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306033 -0.000000469 0.000059184 2 1 -0.000041590 -0.000000027 0.000016256 3 6 -0.000104215 0.000000411 -0.000083510 4 1 0.000007185 -0.000000013 -0.000018351 5 1 -0.000009866 0.000000001 -0.000006062 6 6 -0.000103618 -0.000000656 -0.000083938 7 1 0.000007469 0.000000028 -0.000018570 8 1 -0.000009931 -0.000000024 -0.000006006 9 6 -0.000306947 -0.000000215 0.000059908 10 1 -0.000041894 -0.000000066 0.000016496 11 6 0.000389087 0.000000760 0.000027687 12 1 -0.000037598 -0.000000801 0.000063635 13 1 0.000103246 -0.000000254 -0.000059059 14 6 0.000389067 0.000000121 0.000027737 15 1 0.000103242 0.000000464 -0.000059051 16 1 -0.000037604 0.000000740 0.000063643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389087 RMS 0.000109847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625378 Magnitude of analytic gradient = 0.0007610401 Magnitude of difference = 0.0000048475 Angle between gradients (degrees)= 0.3468 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693030459 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14362 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446587 -0.735674 -0.236424 2 1 0 -2.029763 -1.187005 -1.045128 3 6 0 -0.809438 -1.506186 0.648956 4 1 0 -0.215883 -1.117473 1.464915 5 1 0 -0.834295 -2.585473 0.617288 6 6 0 -0.812591 1.504381 0.649016 7 1 0 -0.217538 1.116881 1.464464 8 1 0 -0.840127 2.583613 0.617692 9 6 0 -1.448406 0.732571 -0.236193 10 1 0 -2.033202 1.182709 -1.044393 11 6 0 2.155273 0.666074 -0.428230 12 1 0 1.535050 1.259334 -1.088901 13 1 0 2.766723 1.265252 0.233203 14 6 0 2.156908 -0.661384 -0.427788 15 1 0 2.769830 -1.258613 0.234044 16 1 0 1.538148 -1.256609 -1.088064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094438 0.000000 3 C 1.335494 2.112105 0.000000 4 H 2.134235 3.097630 1.081293 0.000000 5 H 2.127318 2.479613 1.080037 1.804419 0.000000 6 C 2.490743 3.405171 3.010569 2.809959 4.090035 7 H 2.799204 3.858769 2.809961 2.234355 3.847795 8 H 3.480657 4.289261 4.090034 3.847792 5.169089 9 C 1.468246 2.162665 2.490743 2.799204 3.480657 10 H 2.162666 2.369716 3.405170 3.858771 4.289260 11 C 3.869766 4.618332 3.829955 3.519577 4.539073 12 H 3.687402 4.323700 4.020556 3.903454 4.827775 13 H 4.687882 5.536602 4.543418 4.011288 5.286107 14 C 3.609337 4.264457 3.266845 3.069280 3.706966 15 H 4.274690 4.967645 3.611732 3.232561 3.859682 16 H 3.147270 3.568848 2.930988 3.100595 3.209765 6 7 8 9 10 6 C 0.000000 7 H 1.081296 0.000000 8 H 1.080037 1.804423 0.000000 9 C 1.335495 2.134237 2.127318 0.000000 10 H 2.112107 3.097634 2.479614 1.094439 0.000000 11 C 3.266717 3.068510 3.707200 3.609405 4.264961 12 H 2.931181 3.100247 3.210552 3.147317 3.569352 13 H 3.611312 3.231692 3.859440 4.274505 4.967730 14 C 3.829879 3.518642 4.539301 3.870156 4.619296 15 H 4.543136 4.010147 5.285989 4.688225 5.537470 16 H 4.020757 3.902729 4.828364 3.688093 4.325126 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 H 1.081840 1.806935 0.000000 14 C 1.327459 2.124367 2.126196 0.000000 15 H 2.126195 3.100794 2.523867 1.081840 0.000000 16 H 2.124366 2.515944 3.100794 1.083107 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403875 2.1661314 1.6073199 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1246301732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467198891E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273790 -0.000025057 0.000078224 2 1 -0.000026397 0.000004797 0.000035009 3 6 -0.000103833 0.000028788 -0.000110226 4 1 -0.000006506 -0.000004107 -0.000037489 5 1 -0.000008337 0.000001878 -0.000006440 6 6 -0.000103229 -0.000029556 -0.000111026 7 1 -0.000006626 0.000004290 -0.000038373 8 1 -0.000008372 -0.000001956 -0.000006313 9 6 -0.000274730 0.000025073 0.000079495 10 1 -0.000026334 -0.000005104 0.000035891 11 6 0.000358060 0.000285774 0.000038415 12 1 0.000247435 -0.000190075 0.000374836 13 1 -0.000186277 -0.000194552 -0.000372656 14 6 0.000358689 -0.000284958 0.000038635 15 1 -0.000186734 0.000193797 -0.000372744 16 1 0.000246981 0.000190966 0.000374762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374836 RMS 0.000179129 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462231405 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446147 -0.735675 -0.236583 2 1 0 -2.028945 -1.187007 -1.045505 3 6 0 -0.809393 -1.506184 0.649032 4 1 0 -0.216244 -1.117471 1.465235 5 1 0 -0.834221 -2.585472 0.617349 6 6 0 -0.812548 1.504379 0.649092 7 1 0 -0.217905 1.116879 1.464786 8 1 0 -0.840052 2.583611 0.617753 9 6 0 -1.447965 0.732572 -0.236352 10 1 0 -2.032378 1.182712 -1.044774 11 6 0 2.154819 0.666074 -0.428158 12 1 0 1.533658 1.259310 -1.086605 13 1 0 2.767215 1.265240 0.231028 14 6 0 2.156454 -0.661385 -0.427716 15 1 0 2.770323 -1.258602 0.231869 16 1 0 1.536755 -1.256586 -1.085768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.335460 2.112021 0.000000 4 H 2.134154 3.097504 1.081254 0.000000 5 H 2.127299 2.479547 1.080038 1.804392 0.000000 6 C 2.490724 3.405119 3.010564 2.809940 4.090031 7 H 2.799141 3.858668 2.809941 2.234350 3.847777 8 H 3.480647 4.289226 4.090030 3.847775 5.169086 9 C 1.468248 2.162648 2.490724 2.799142 3.480647 10 H 2.162648 2.369722 3.405118 3.858669 4.289224 11 C 3.868922 4.617241 3.829569 3.519646 4.538722 12 H 3.685341 4.321839 4.018741 3.901683 4.826246 13 H 4.687723 5.535902 4.543968 4.012681 5.286546 14 C 3.608432 4.263274 3.266392 3.069360 3.706535 15 H 4.274520 4.966868 3.612435 3.234299 3.860299 16 H 3.144864 3.566607 2.928522 3.098383 3.207502 6 7 8 9 10 6 C 0.000000 7 H 1.081255 0.000000 8 H 1.080038 1.804394 0.000000 9 C 1.335460 2.134154 2.127299 0.000000 10 H 2.112022 3.097505 2.479547 1.094399 0.000000 11 C 3.266265 3.068597 3.706768 3.608499 4.263772 12 H 2.928717 3.098041 3.208287 3.144909 3.567103 13 H 3.612017 3.233437 3.860056 4.274333 4.966948 14 C 3.829493 3.518717 4.538948 3.869311 4.618199 15 H 4.543688 4.011546 5.286427 4.688065 5.536765 16 H 4.018942 3.900961 4.826833 3.686029 4.323259 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125761 0.000000 15 H 2.125760 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515898 3.099612 1.082277 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405695 2.1670127 1.6077794 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1372201231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718449704154E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290155 -0.000000494 0.000056633 2 1 -0.000039853 -0.000000016 0.000016003 3 6 -0.000091761 0.000000186 -0.000086619 4 1 0.000007716 -0.000000066 -0.000018484 5 1 -0.000008691 -0.000000019 -0.000006433 6 6 -0.000091032 -0.000000405 -0.000087157 7 1 0.000008067 0.000000082 -0.000018761 8 1 -0.000008774 -0.000000002 -0.000006362 9 6 -0.000291298 -0.000000154 0.000057551 10 1 -0.000040230 -0.000000074 0.000016307 11 6 0.000361915 0.000000928 0.000033243 12 1 -0.000037652 -0.000000955 0.000068697 13 1 0.000098774 -0.000000403 -0.000063329 14 6 0.000361872 -0.000000105 0.000033317 15 1 0.000098765 0.000000599 -0.000063316 16 1 -0.000037663 0.000000897 0.000068709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361915 RMS 0.000103693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206181 Magnitude of analytic gradient = 0.0007184083 Magnitude of difference = 0.0000063885 Angle between gradients (degrees)= 0.4773 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765800613 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40484 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458256 -0.735692 -0.234135 2 1 0 -2.048909 -1.187022 -1.037413 3 6 0 -0.813061 -1.506185 0.645399 4 1 0 -0.212070 -1.117503 1.455966 5 1 0 -0.838376 -2.585488 0.614117 6 6 0 -0.816180 1.504371 0.645434 7 1 0 -0.213531 1.116919 1.455362 8 1 0 -0.844254 2.583618 0.614560 9 6 0 -1.460129 0.732562 -0.233862 10 1 0 -2.052558 1.182683 -1.036512 11 6 0 2.169760 0.666083 -0.426831 12 1 0 1.517558 1.259144 -1.056419 13 1 0 2.813348 1.265329 0.203411 14 6 0 2.171392 -0.661361 -0.426385 15 1 0 2.816449 -1.258598 0.204260 16 1 0 1.520649 -1.256445 -1.055573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094452 0.000000 3 C 1.335485 2.112118 0.000000 4 H 2.134292 3.097700 1.081333 0.000000 5 H 2.127330 2.479647 1.080053 1.804425 0.000000 6 C 2.490740 3.405171 3.010558 2.810006 4.090040 7 H 2.799270 3.858845 2.810009 2.234423 3.847850 8 H 3.480675 4.289281 4.090038 3.847846 5.169109 9 C 1.468254 2.162674 2.490740 2.799269 3.480675 10 H 2.162675 2.369708 3.405171 3.858846 4.289280 11 C 3.894176 4.648008 3.842610 3.521252 4.550294 12 H 3.675729 4.324785 3.996875 3.866799 4.808566 13 H 4.737313 5.585267 4.585573 4.049683 5.322834 14 C 3.635496 4.296582 3.281678 3.071189 3.720701 15 H 4.328826 5.021811 3.664594 3.280031 3.909779 16 H 3.133660 3.570279 2.898600 3.054414 3.181072 6 7 8 9 10 6 C 0.000000 7 H 1.081337 0.000000 8 H 1.080053 1.804429 0.000000 9 C 1.335485 2.134295 2.127330 0.000000 10 H 2.112121 3.097706 2.479648 1.094453 0.000000 11 C 3.281512 3.070176 3.720983 3.635623 4.297273 12 H 2.898754 3.053839 3.181911 3.133769 3.570990 13 H 3.664151 3.278932 3.909601 4.328701 5.022079 14 C 3.842497 3.520100 4.550557 3.894616 4.649140 15 H 4.585263 4.048348 5.322755 4.737699 5.586287 16 H 3.997037 3.865881 4.809178 3.676465 4.326375 11 12 13 14 15 11 C 0.000000 12 H 1.083268 0.000000 13 H 1.081899 1.807285 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126236 3.100879 2.523929 1.081899 0.000000 16 H 2.124330 2.515591 3.100880 1.083268 1.807286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526349 2.1420715 1.5921459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967616635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727578903E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258293 -0.000025330 0.000076085 2 1 -0.000024134 0.000004757 0.000034337 3 6 -0.000099090 0.000028938 -0.000109222 4 1 -0.000007015 -0.000003999 -0.000036467 5 1 -0.000007775 0.000001835 -0.000006496 6 6 -0.000098388 -0.000029854 -0.000110230 7 1 -0.000007192 0.000004235 -0.000037589 8 1 -0.000007820 -0.000001926 -0.000006333 9 6 -0.000259435 0.000025568 0.000077703 10 1 -0.000024028 -0.000005130 0.000035465 11 6 0.000339147 0.000303581 0.000040182 12 1 0.000284097 -0.000201586 0.000380842 13 1 -0.000226495 -0.000207230 -0.000379728 14 6 0.000339748 -0.000302808 0.000040440 15 1 -0.000226963 0.000206335 -0.000379795 16 1 0.000283637 0.000202615 0.000380805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380842 RMS 0.000184075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511774682 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457757 -0.735692 -0.234321 2 1 0 -2.047975 -1.187024 -1.037864 3 6 0 -0.813019 -1.506183 0.645498 4 1 0 -0.212494 -1.117502 1.456359 5 1 0 -0.838302 -2.585487 0.614197 6 6 0 -0.816140 1.504369 0.645533 7 1 0 -0.213964 1.116918 1.455760 8 1 0 -0.844178 2.583617 0.614639 9 6 0 -1.459627 0.732563 -0.234049 10 1 0 -2.051614 1.182686 -1.036968 11 6 0 2.169253 0.666083 -0.426756 12 1 0 1.516144 1.259121 -1.053905 13 1 0 2.813761 1.265316 0.201014 14 6 0 2.170885 -0.661362 -0.426310 15 1 0 2.816863 -1.258586 0.201862 16 1 0 1.519236 -1.256423 -1.053059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.335449 2.112034 0.000000 4 H 2.134211 3.097575 1.081295 0.000000 5 H 2.127311 2.479580 1.080054 1.804398 0.000000 6 C 2.490721 3.405120 3.010554 2.809989 4.090037 7 H 2.799206 3.858744 2.809991 2.234421 3.847834 8 H 3.480664 4.289245 4.090035 3.847831 5.169108 9 C 1.468256 2.162657 2.490720 2.799207 3.480664 10 H 2.162657 2.369713 3.405118 3.858745 4.289243 11 C 3.893225 4.646769 3.842189 3.521365 4.549910 12 H 3.673565 4.322825 3.994981 3.864964 4.806973 13 H 4.737026 5.584377 4.586100 4.051165 5.323249 14 C 3.634477 4.295241 3.281185 3.071318 3.720231 15 H 4.328516 5.020826 3.665264 3.281870 3.910361 16 H 3.131130 3.567918 2.896012 3.052108 3.178701 6 7 8 9 10 6 C 0.000000 7 H 1.081297 0.000000 8 H 1.080054 1.804401 0.000000 9 C 1.335449 2.134211 2.127310 0.000000 10 H 2.112034 3.097576 2.479580 1.094413 0.000000 11 C 3.281021 3.070315 3.720512 3.634601 4.295923 12 H 2.896167 3.051542 3.179536 3.131236 3.568617 13 H 3.664823 3.280782 3.910183 4.328389 5.021086 14 C 3.842077 3.520222 4.550172 3.893662 4.647893 15 H 4.585791 4.049838 5.323170 4.737411 5.585390 16 H 3.995143 3.864052 4.807583 3.674298 4.324406 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805179 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099624 2.523904 1.081002 0.000000 16 H 2.123867 2.515546 3.099623 1.082386 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527888 2.1430324 1.5926557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0103222105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708016950E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275304 -0.000000519 0.000054266 2 1 -0.000037700 -0.000000007 0.000015386 3 6 -0.000086854 -0.000000007 -0.000084689 4 1 0.000007115 -0.000000118 -0.000017813 5 1 -0.000008127 -0.000000036 -0.000006408 6 6 -0.000085970 -0.000000207 -0.000085352 7 1 0.000007546 0.000000132 -0.000018161 8 1 -0.000008231 0.000000017 -0.000006318 9 6 -0.000276724 -0.000000094 0.000055429 10 1 -0.000038167 -0.000000078 0.000015770 11 6 0.000343234 0.000001142 0.000033592 12 1 -0.000034312 -0.000001101 0.000071045 13 1 0.000092348 -0.000000589 -0.000065782 14 6 0.000343146 -0.000000357 0.000033728 15 1 0.000092331 0.000000768 -0.000065761 16 1 -0.000034332 0.000001054 0.000071068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343234 RMS 0.000098753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870753 Magnitude of analytic gradient = 0.0006841774 Magnitude of difference = 0.0000079459 Angle between gradients (degrees)= 0.6183 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822107811 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66605 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469808 -0.735709 -0.231852 2 1 0 -2.067682 -1.187038 -1.029788 3 6 0 -0.816778 -1.506192 0.641874 4 1 0 -0.208657 -1.117556 1.447177 5 1 0 -0.842489 -2.585513 0.610919 6 6 0 -0.819855 1.504369 0.641878 7 1 0 -0.209868 1.116978 1.446374 8 1 0 -0.848428 2.583631 0.611416 9 6 0 -1.471750 0.732553 -0.231522 10 1 0 -2.071604 1.182658 -1.028666 11 6 0 2.184234 0.666093 -0.425459 12 1 0 1.501551 1.258959 -1.022261 13 1 0 2.858492 1.265403 0.171816 14 6 0 2.185860 -0.661337 -0.425005 15 1 0 2.861584 -1.258583 0.172681 16 1 0 1.504631 -1.256282 -1.021399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094465 0.000000 3 C 1.335474 2.112126 0.000000 4 H 2.134349 3.097766 1.081370 0.000000 5 H 2.127338 2.479667 1.080070 1.804430 0.000000 6 C 2.490742 3.405174 3.010563 2.810082 4.090061 7 H 2.799347 3.858930 2.810086 2.234534 3.847938 8 H 3.480695 4.289298 4.090060 3.847933 5.169147 9 C 1.468264 2.162683 2.490741 2.799346 3.480695 10 H 2.162684 2.369700 3.405174 3.858931 4.289297 11 C 3.918489 4.677403 3.855398 3.523364 4.561586 12 H 3.665027 4.326937 3.973671 3.830243 4.789756 13 H 4.785560 5.632541 4.627127 4.088086 5.359070 14 C 3.661523 4.328365 3.296642 3.073583 3.734500 15 H 4.381552 5.074319 3.716423 3.327253 3.958908 16 H 3.121164 3.572994 2.866683 3.008067 3.152822 6 7 8 9 10 6 C 0.000000 7 H 1.081374 0.000000 8 H 1.080070 1.804435 0.000000 9 C 1.335475 2.134353 2.127337 0.000000 10 H 2.112129 3.097773 2.479668 1.094467 0.000000 11 C 3.296432 3.072260 3.734850 3.661727 4.329302 12 H 2.866794 3.007204 3.153737 3.121360 3.573975 13 H 3.715952 3.325863 3.958817 4.381508 5.074825 14 C 3.855236 3.521928 4.561896 3.918990 4.678752 15 H 4.626775 4.086491 5.359038 4.785999 5.633758 16 H 3.973779 3.829070 4.790397 3.665817 4.328733 11 12 13 14 15 11 C 0.000000 12 H 1.083384 0.000000 13 H 1.081912 1.807527 0.000000 14 C 1.327431 2.124272 2.126254 0.000000 15 H 2.126253 3.100902 2.523988 1.081912 0.000000 16 H 2.124272 2.515243 3.100903 1.083384 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650611 2.1183960 1.5771524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8716294091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717017700239E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243414 -0.000024271 0.000072597 2 1 -0.000022080 0.000004460 0.000032283 3 6 -0.000099497 0.000027615 -0.000102179 4 1 -0.000007773 -0.000003676 -0.000033686 5 1 -0.000007698 0.000001712 -0.000006181 6 6 -0.000098688 -0.000028725 -0.000103425 7 1 -0.000008016 0.000003971 -0.000035085 8 1 -0.000007754 -0.000001820 -0.000005974 9 6 -0.000244800 0.000024765 0.000074643 10 1 -0.000021925 -0.000004914 0.000033708 11 6 0.000326285 0.000305967 0.000037008 12 1 0.000307398 -0.000202633 0.000365850 13 1 -0.000252672 -0.000209385 -0.000366382 14 6 0.000326756 -0.000305223 0.000037323 15 1 -0.000253105 0.000208363 -0.000366391 16 1 0.000306983 0.000203792 0.000365890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366391 RMS 0.000182857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553040075 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469271 -0.735709 -0.232060 2 1 0 -2.066680 -1.187040 -1.030293 3 6 0 -0.816734 -1.506191 0.641985 4 1 0 -0.209113 -1.117557 1.447618 5 1 0 -0.842412 -2.585513 0.611007 6 6 0 -0.819813 1.504368 0.641989 7 1 0 -0.210337 1.116978 1.446822 8 1 0 -0.848348 2.583632 0.611502 9 6 0 -1.471210 0.732555 -0.231731 10 1 0 -2.070588 1.182661 -1.029179 11 6 0 2.183689 0.666093 -0.425374 12 1 0 1.500123 1.258939 -1.019570 13 1 0 2.858853 1.265388 0.169248 14 6 0 2.185316 -0.661338 -0.424920 15 1 0 2.861945 -1.258570 0.170112 16 1 0 1.503203 -1.256263 -1.018707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.335440 2.112045 0.000000 4 H 2.134273 3.097648 1.081334 0.000000 5 H 2.127319 2.479601 1.080071 1.804406 0.000000 6 C 2.490723 3.405125 3.010560 2.810067 4.090060 7 H 2.799287 3.858835 2.810070 2.234535 3.847927 8 H 3.480685 4.289264 4.090058 3.847922 5.169148 9 C 1.468265 2.162667 2.490723 2.799288 3.480684 10 H 2.162666 2.369704 3.405123 3.858836 4.289261 11 C 3.917466 4.676074 3.854946 3.523493 4.561175 12 H 3.662799 4.324929 3.971716 3.828346 4.788117 13 H 4.785196 5.631534 4.627642 4.089630 5.359473 14 C 3.660428 4.326928 3.296113 3.073731 3.733996 15 H 4.381159 5.073207 3.717076 3.329159 3.959473 16 H 3.118556 3.570572 2.863995 3.005665 3.150362 6 7 8 9 10 6 C 0.000000 7 H 1.081336 0.000000 8 H 1.080071 1.804409 0.000000 9 C 1.335440 2.134273 2.127319 0.000000 10 H 2.112045 3.097649 2.479601 1.094428 0.000000 11 C 3.295906 3.072422 3.734343 3.660629 4.327851 12 H 2.864108 3.004815 3.151273 3.118748 3.571538 13 H 3.716608 3.327784 3.959380 4.381112 5.073702 14 C 3.854786 3.522070 4.561481 3.917963 4.677411 15 H 4.627292 4.088047 5.359441 4.785633 5.632742 16 H 3.971825 3.827182 4.788753 3.663585 4.326712 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081007 1.805402 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099638 2.523961 1.081007 0.000000 16 H 2.123807 2.515204 3.099637 1.082496 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651917 2.1194045 1.5776937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856601415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716997980618E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260158 -0.000000530 0.000051679 2 1 -0.000035039 -0.000000002 0.000014349 3 6 -0.000088012 -0.000000152 -0.000077850 4 1 0.000005537 -0.000000158 -0.000016337 5 1 -0.000008049 -0.000000049 -0.000005997 6 6 -0.000086946 -0.000000075 -0.000078648 7 1 0.000006066 0.000000168 -0.000016770 8 1 -0.000008180 0.000000028 -0.000005880 9 6 -0.000261916 -0.000000046 0.000053146 10 1 -0.000035616 -0.000000077 0.000014831 11 6 0.000330355 0.000001382 0.000029201 12 1 -0.000028175 -0.000001215 0.000070045 13 1 0.000084092 -0.000000785 -0.000065676 14 6 0.000330188 -0.000000618 0.000029453 15 1 0.000084062 0.000000945 -0.000065636 16 1 -0.000028209 0.000001184 0.000070089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330355 RMS 0.000094331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568745 Magnitude of analytic gradient = 0.0006535463 Magnitude of difference = 0.0000090742 Angle between gradients (degrees)= 0.7382 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856038245 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92720 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481328 -0.735727 -0.229571 2 1 0 -2.085976 -1.187055 -1.022403 3 6 0 -0.820882 -1.506205 0.638551 4 1 0 -0.206129 -1.117627 1.438873 5 1 0 -0.846914 -2.585543 0.607850 6 6 0 -0.823904 1.504371 0.638514 7 1 0 -0.207015 1.117052 1.437809 8 1 0 -0.852934 2.583650 0.608420 9 6 0 -1.483361 0.732546 -0.229165 10 1 0 -2.090254 1.182635 -1.020989 11 6 0 2.199070 0.666103 -0.424289 12 1 0 1.488122 1.258793 -0.987447 13 1 0 2.901816 1.265468 0.139084 14 6 0 2.200685 -0.661313 -0.423819 15 1 0 2.904887 -1.258565 0.139978 16 1 0 1.491179 -1.256130 -0.986553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094476 0.000000 3 C 1.335463 2.112128 0.000000 4 H 2.134405 3.097825 1.081401 0.000000 5 H 2.127340 2.479671 1.080088 1.804434 0.000000 6 C 2.490746 3.405179 3.010578 2.810177 4.090094 7 H 2.799432 3.859022 2.810183 2.234680 3.848054 8 H 3.480714 4.289312 4.090092 3.848046 5.169197 9 C 1.468275 2.162693 2.490746 2.799431 3.480715 10 H 2.162694 2.369694 3.405178 3.859022 4.289310 11 C 3.943142 4.706756 3.868935 3.526762 4.573460 12 H 3.656518 4.331001 3.952288 3.795378 4.772451 13 H 4.832457 5.678203 4.667989 4.126490 5.394721 14 C 3.687885 4.360066 3.312453 3.077434 3.748983 15 H 4.432698 5.124935 3.767128 3.374228 4.006968 16 H 3.111212 3.578001 2.837098 2.963567 3.126682 6 7 8 9 10 6 C 0.000000 7 H 1.081407 0.000000 8 H 1.080088 1.804440 0.000000 9 C 1.335464 2.134410 2.127339 0.000000 10 H 2.112133 3.097834 2.479673 1.094479 0.000000 11 C 3.312192 3.075712 3.749426 3.688195 4.361325 12 H 2.837168 2.962338 3.127711 3.111533 3.579344 13 H 3.766629 3.372468 4.006997 4.432763 5.125758 14 C 3.868705 3.524949 4.573827 3.943720 4.708388 15 H 4.667573 4.124543 5.394745 4.832961 5.679678 16 H 3.952318 3.793862 4.773124 3.657370 4.333062 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807663 0.000000 14 C 1.327417 2.124201 2.126248 0.000000 15 H 2.126247 3.100872 2.524036 1.081886 0.000000 16 H 2.124201 2.514925 3.100873 1.083456 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772807 2.0944354 1.5620282 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430585444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347494754E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228162 -0.000021901 0.000067426 2 1 -0.000020232 0.000003923 0.000028903 3 6 -0.000103041 0.000024873 -0.000089854 4 1 -0.000008512 -0.000003160 -0.000029385 5 1 -0.000007942 0.000001519 -0.000005541 6 6 -0.000102102 -0.000026225 -0.000091370 7 1 -0.000008826 0.000003523 -0.000031110 8 1 -0.000008014 -0.000001646 -0.000005278 9 6 -0.000229859 0.000022690 0.000070000 10 1 -0.000020027 -0.000004471 0.000030679 11 6 0.000316468 0.000295231 0.000029708 12 1 0.000316318 -0.000194877 0.000335047 13 1 -0.000264214 -0.000202482 -0.000337326 14 6 0.000316676 -0.000294503 0.000030115 15 1 -0.000264547 0.000201319 -0.000337230 16 1 0.000316017 0.000196185 0.000335216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337326 RMS 0.000175884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579996611 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480788 -0.735727 -0.229787 2 1 0 -2.084976 -1.187056 -1.022924 3 6 0 -0.820830 -1.506205 0.638659 4 1 0 -0.206574 -1.117630 1.439321 5 1 0 -0.846830 -2.585544 0.607932 6 6 0 -0.823856 1.504371 0.638624 7 1 0 -0.207477 1.117054 1.438268 8 1 0 -0.852845 2.583651 0.608500 9 6 0 -1.482817 0.732547 -0.229384 10 1 0 -2.089236 1.182638 -1.021521 11 6 0 2.198514 0.666103 -0.424192 12 1 0 1.486717 1.258778 -0.984643 13 1 0 2.902135 1.265453 0.136419 14 6 0 2.200130 -0.661314 -0.423722 15 1 0 2.905207 -1.258552 0.137313 16 1 0 1.489775 -1.256115 -0.983749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.335432 2.112056 0.000000 4 H 2.134337 3.097720 1.081370 0.000000 5 H 2.127322 2.479611 1.080090 1.804413 0.000000 6 C 2.490730 3.405136 3.010577 2.810168 4.090095 7 H 2.799380 3.858937 2.810172 2.234685 3.848047 8 H 3.480705 4.289280 4.090093 3.848040 5.169199 9 C 1.468276 2.162679 2.490730 2.799380 3.480705 10 H 2.162678 2.369699 3.405132 3.858937 4.289276 11 C 3.942105 4.705419 3.868464 3.526873 4.573031 12 H 3.654306 4.329037 3.950318 3.793436 4.770802 13 H 4.832065 5.677162 4.668491 4.128040 5.395113 14 C 3.686775 4.358622 3.311902 3.077561 3.748459 15 H 4.432275 5.123787 3.767762 3.376132 4.007514 16 H 3.108618 3.575633 2.834369 2.961088 3.124188 6 7 8 9 10 6 C 0.000000 7 H 1.081373 0.000000 8 H 1.080090 1.804417 0.000000 9 C 1.335432 2.134338 2.127322 0.000000 10 H 2.112056 3.097722 2.479610 1.094444 0.000000 11 C 3.311645 3.075859 3.748898 3.687081 4.359864 12 H 2.834442 2.959878 3.125211 3.108934 3.576954 13 H 3.767267 3.374392 4.007541 4.432336 5.124595 14 C 3.868237 3.525077 4.573394 3.942678 4.707035 15 H 4.668079 4.126111 5.395137 4.832566 5.678624 16 H 3.950349 3.791933 4.771470 3.655153 4.331081 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805612 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123755 2.514894 3.099652 1.082600 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774010 2.0954441 1.5625724 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569807549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329291763E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243683 -0.000000512 0.000048485 2 1 -0.000031878 -0.000000002 0.000012896 3 6 -0.000093133 -0.000000239 -0.000066931 4 1 0.000003265 -0.000000180 -0.000014175 5 1 -0.000008291 -0.000000055 -0.000005255 6 6 -0.000091845 -0.000000020 -0.000067879 7 1 0.000003914 0.000000181 -0.000014711 8 1 -0.000008456 0.000000031 -0.000005102 9 6 -0.000245864 -0.000000022 0.000050334 10 1 -0.000032590 -0.000000068 0.000013501 11 6 0.000320248 0.000001556 0.000021200 12 1 -0.000020423 -0.000001243 0.000065736 13 1 0.000074657 -0.000000924 -0.000062816 14 6 0.000319952 -0.000000800 0.000021647 15 1 0.000074606 0.000001062 -0.000062745 16 1 -0.000020479 0.000001233 0.000065815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320248 RMS 0.000089947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264405 Magnitude of analytic gradient = 0.0006231708 Magnitude of difference = 0.0000093228 Angle between gradients (degrees)= 0.8006 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872913804 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18827 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492871 -0.735746 -0.227298 2 1 0 -2.103675 -1.187073 -1.015412 3 6 0 -0.825608 -1.506221 0.635578 4 1 0 -0.204881 -1.117713 1.431344 5 1 0 -0.851873 -2.585577 0.605050 6 6 0 -0.828559 1.504373 0.635490 7 1 0 -0.205335 1.117134 1.429930 8 1 0 -0.858002 2.583669 0.605722 9 6 0 -1.495026 0.732539 -0.226788 10 1 0 -2.108431 1.182616 -1.013602 11 6 0 2.214555 0.666115 -0.423470 12 1 0 1.478055 1.258657 -0.952997 13 1 0 2.943099 1.265523 0.105953 14 6 0 2.216152 -0.661287 -0.422972 15 1 0 2.946134 -1.258541 0.106902 16 1 0 1.481072 -1.255997 -0.952043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094487 0.000000 3 C 1.335450 2.112127 0.000000 4 H 2.134457 3.097877 1.081426 0.000000 5 H 2.127335 2.479661 1.080107 1.804435 0.000000 6 C 2.490752 3.405185 3.010596 2.810283 4.090130 7 H 2.799521 3.859115 2.810290 2.234847 3.848183 8 H 3.480732 4.289321 4.090127 3.848174 5.169249 9 C 1.468287 2.162705 2.490751 2.799519 3.480732 10 H 2.162707 2.369695 3.405183 3.859115 4.289318 11 C 3.968464 4.736224 3.883712 3.532145 4.586321 12 H 3.651120 4.337543 3.933825 3.763573 4.757542 13 H 4.877905 5.722117 4.708101 4.164884 5.429722 14 C 3.714926 4.391849 3.329676 3.083539 3.764637 15 H 4.482161 5.173516 3.816658 3.420947 4.053891 16 H 3.104875 3.585970 2.811392 2.922687 3.104022 6 7 8 9 10 6 C 0.000000 7 H 1.081433 0.000000 8 H 1.080107 1.804444 0.000000 9 C 1.335451 2.134463 2.127335 0.000000 10 H 2.112132 3.097888 2.479663 1.094491 0.000000 11 C 3.329357 3.081295 3.765217 3.715385 4.393545 12 H 2.811429 2.920988 3.105225 3.105380 3.587803 13 H 3.816132 3.418709 4.054090 4.482381 5.174768 14 C 3.883386 3.529820 4.586760 3.969141 4.738231 15 H 4.707590 4.162450 5.429811 4.878488 5.723932 16 H 3.933738 3.761585 4.758249 3.652044 4.339948 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807699 0.000000 14 C 1.327404 2.124123 2.126220 0.000000 15 H 2.126218 3.100794 2.524066 1.081828 0.000000 16 H 2.124124 2.514655 3.100797 1.083484 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889303 2.0697145 1.5465570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6061193026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725434898E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211708 -0.000018562 0.000060614 2 1 -0.000018509 0.000003220 0.000024560 3 6 -0.000107281 0.000021122 -0.000074086 4 1 -0.000009039 -0.000002530 -0.000024167 5 1 -0.000008291 0.000001288 -0.000004684 6 6 -0.000106167 -0.000022771 -0.000075923 7 1 -0.000009420 0.000002972 -0.000026288 8 1 -0.000008385 -0.000001435 -0.000004349 9 6 -0.000213815 0.000019696 0.000063858 10 1 -0.000018258 -0.000003880 0.000026767 11 6 0.000306287 0.000273252 0.000019918 12 1 0.000309802 -0.000179718 0.000293597 13 1 -0.000260417 -0.000187703 -0.000297249 14 6 0.000306071 -0.000272530 0.000020470 15 1 -0.000260569 0.000186362 -0.000296990 16 1 0.000309698 0.000181218 0.000293953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309802 RMS 0.000163733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587871808 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492359 -0.735746 -0.227511 2 1 0 -2.102740 -1.187074 -1.015915 3 6 0 -0.825546 -1.506222 0.635672 4 1 0 -0.205280 -1.117717 1.431764 5 1 0 -0.851780 -2.585579 0.605116 6 6 0 -0.828500 1.504374 0.635586 7 1 0 -0.205756 1.117138 1.430364 8 1 0 -0.857904 2.583671 0.605785 9 6 0 -1.494508 0.732540 -0.227005 10 1 0 -2.107471 1.182619 -1.014120 11 6 0 2.214015 0.666115 -0.423361 12 1 0 1.476704 1.258646 -0.950148 13 1 0 2.943396 1.265508 0.103263 14 6 0 2.215611 -0.661288 -0.422863 15 1 0 2.946432 -1.258529 0.104212 16 1 0 1.479721 -1.255985 -0.949194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094460 0.000000 3 C 1.335424 2.112065 0.000000 4 H 2.134401 3.097789 1.081401 0.000000 5 H 2.127320 2.479608 1.080108 1.804419 0.000000 6 C 2.490739 3.405148 3.010598 2.810279 4.090133 7 H 2.799478 3.859045 2.810284 2.234856 3.848181 8 H 3.480724 4.289294 4.090130 3.848173 5.169254 9 C 1.468288 2.162694 2.490738 2.799478 3.480724 10 H 2.162693 2.369698 3.405144 3.859044 4.289289 11 C 3.967465 4.734955 3.883237 3.532214 4.585889 12 H 3.648991 4.335699 3.931879 3.761605 4.755918 13 H 4.877535 5.721119 4.708595 4.166394 5.430110 14 C 3.713859 4.390480 3.329121 3.083615 3.764111 15 H 4.481763 5.172419 3.817278 3.422793 4.054427 16 H 3.102376 3.583744 2.808678 2.920155 3.101548 6 7 8 9 10 6 C 0.000000 7 H 1.081404 0.000000 8 H 1.080108 1.804424 0.000000 9 C 1.335424 2.134401 2.127319 0.000000 10 H 2.112065 3.097791 2.479608 1.094461 0.000000 11 C 3.328806 3.081397 3.764684 3.714311 4.392153 12 H 2.808718 2.918481 3.102742 3.102873 3.585551 13 H 3.816757 3.420580 4.054623 4.481978 5.173652 14 C 3.882915 3.529911 4.586325 3.968136 4.736942 15 H 4.708090 4.163984 5.430198 4.878115 5.722919 16 H 3.931793 3.759634 4.756618 3.649908 4.338081 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805799 0.000000 14 C 1.327404 2.123714 2.125800 0.000000 15 H 2.125800 3.099669 2.524040 1.081019 0.000000 16 H 2.123713 2.514634 3.099668 1.082693 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890531 2.0706783 1.5470772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6194002552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715709933877E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225244 -0.000000467 0.000044422 2 1 -0.000028324 -0.000000006 0.000011122 3 6 -0.000099506 -0.000000260 -0.000053580 4 1 0.000000696 -0.000000182 -0.000011589 5 1 -0.000008640 -0.000000053 -0.000004305 6 6 -0.000097928 -0.000000049 -0.000054707 7 1 0.000001501 0.000000172 -0.000012255 8 1 -0.000008848 0.000000026 -0.000004105 9 6 -0.000227971 -0.000000020 0.000046771 10 1 -0.000029213 -0.000000053 0.000011882 11 6 0.000309637 0.000001645 0.000011429 12 1 -0.000012515 -0.000001192 0.000059062 13 1 0.000064945 -0.000000986 -0.000057814 14 6 0.000309148 -0.000000882 0.000012173 15 1 0.000064864 0.000001103 -0.000057695 16 1 -0.000012602 0.000001206 0.000059190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309637 RMS 0.000085240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933434 Magnitude of analytic gradient = 0.0005905569 Magnitude of difference = 0.0000087749 Angle between gradients (degrees)= 0.8054 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868924228 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44928 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504415 -0.735764 -0.225064 2 1 0 -2.120615 -1.187093 -1.008981 3 6 0 -0.831088 -1.506237 0.633069 4 1 0 -0.205181 -1.117805 1.424828 5 1 0 -0.857487 -2.585611 0.602622 6 6 0 -0.833942 1.504371 0.632914 7 1 0 -0.205042 1.117214 1.422936 8 1 0 -0.863768 2.583683 0.603442 9 6 0 -1.506739 0.732533 -0.224410 10 1 0 -2.126024 1.182604 -1.006622 11 6 0 2.230811 0.666130 -0.423098 12 1 0 1.471601 1.258555 -0.919654 13 1 0 2.982316 1.265566 0.073001 14 6 0 2.232374 -0.661261 -0.422548 15 1 0 2.985287 -1.258511 0.074046 16 1 0 1.474550 -1.255884 -0.918599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094497 0.000000 3 C 1.335436 2.112122 0.000000 4 H 2.134505 3.097921 1.081444 0.000000 5 H 2.127325 2.479639 1.080126 1.804434 0.000000 6 C 2.490756 3.405191 3.010609 2.810387 4.090161 7 H 2.799608 3.859206 2.810395 2.235020 3.848313 8 H 3.480744 4.289326 4.090157 3.848301 5.169297 9 C 1.468299 2.162720 2.490755 2.799605 3.480745 10 H 2.162722 2.369704 3.405189 3.859206 4.289323 11 C 3.994551 4.765774 3.899986 3.539958 4.600380 12 H 3.649170 4.346629 3.918852 3.735677 4.745480 13 H 4.921882 5.764210 4.747485 4.203335 5.464078 14 C 3.742745 4.423676 3.348598 3.092394 3.781711 15 H 4.529918 5.219988 3.865048 3.467491 4.099695 16 H 3.102540 3.596959 2.790398 2.886557 3.085561 6 7 8 9 10 6 C 0.000000 7 H 1.081453 0.000000 8 H 1.080126 1.804444 0.000000 9 C 1.335438 2.134513 2.127324 0.000000 10 H 2.112129 3.097935 2.479641 1.094502 0.000000 11 C 3.348211 3.089449 3.782487 3.743416 4.425975 12 H 2.790417 2.884240 3.087027 3.103316 3.599478 13 H 3.864500 3.464619 4.100142 4.530363 5.221839 14 C 3.899519 3.536917 4.600913 3.995357 4.768292 15 H 4.746827 4.200212 5.464242 4.922563 5.766488 16 H 3.918589 3.733017 4.746221 3.650176 4.349495 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081756 1.807670 0.000000 14 C 1.327391 2.124048 2.126180 0.000000 15 H 2.126177 3.100694 2.524079 1.081754 0.000000 16 H 2.124050 2.514440 3.100699 1.083484 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997249 2.0440752 1.5306800 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4583203824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156535083E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-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 -0.000193757 -0.000014640 0.000052421 2 1 -0.000016886 0.000002433 0.000019695 3 6 -0.000109925 0.000016769 -0.000057115 4 1 -0.000009182 -0.000001863 -0.000018640 5 1 -0.000008540 0.000001034 -0.000003755 6 6 -0.000108542 -0.000018787 -0.000059366 7 1 -0.000009616 0.000002395 -0.000021254 8 1 -0.000008667 -0.000001207 -0.000003325 9 6 -0.000196437 0.000016183 0.000056547 10 1 -0.000016606 -0.000003227 0.000022442 11 6 0.000293000 0.000245938 0.000009732 12 1 0.000292800 -0.000161179 0.000249706 13 1 -0.000246464 -0.000169097 -0.000254199 14 6 0.000292168 -0.000245203 0.000010507 15 1 -0.000246339 0.000167490 -0.000253708 16 1 0.000292992 0.000162960 0.000250313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293000 RMS 0.000148932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573481587 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503954 -0.735764 -0.225263 2 1 0 -2.119785 -1.187093 -1.009440 3 6 0 -0.831018 -1.506239 0.633143 4 1 0 -0.205514 -1.117811 1.425197 5 1 0 -0.857390 -2.585614 0.602668 6 6 0 -0.833877 1.504373 0.632990 7 1 0 -0.205404 1.117220 1.423322 8 1 0 -0.863664 2.583686 0.603484 9 6 0 -1.506270 0.732533 -0.224614 10 1 0 -2.125164 1.182605 -1.007100 11 6 0 2.230309 0.666130 -0.422982 12 1 0 1.470348 1.258549 -0.916839 13 1 0 2.982591 1.265551 0.070359 14 6 0 2.231872 -0.661261 -0.422433 15 1 0 2.985563 -1.258501 0.071404 16 1 0 1.473298 -1.255876 -0.915783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.335416 2.112073 0.000000 4 H 2.134461 3.097853 1.081425 0.000000 5 H 2.127313 2.479596 1.080127 1.804422 0.000000 6 C 2.490747 3.405162 3.010613 2.810388 4.090167 7 H 2.799575 3.859151 2.810394 2.235033 3.848317 8 H 3.480739 4.289305 4.090163 3.848306 5.169304 9 C 1.468300 2.162711 2.490745 2.799574 3.480739 10 H 2.162710 2.369706 3.405157 3.859150 4.289298 11 C 3.993635 4.764628 3.899526 3.539978 4.599965 12 H 3.647196 4.344974 3.916987 3.733730 4.743929 13 H 4.921559 5.763304 4.747964 4.204762 5.464456 14 C 3.741768 4.422442 3.348063 3.092414 3.781204 15 H 4.529573 5.218994 3.865645 3.469225 4.100214 16 H 3.100220 3.594961 2.787781 2.884035 3.083181 6 7 8 9 10 6 C 0.000000 7 H 1.081429 0.000000 8 H 1.080127 1.804429 0.000000 9 C 1.335415 2.134462 2.127311 0.000000 10 H 2.112073 3.097855 2.479595 1.094477 0.000000 11 C 3.347680 3.089502 3.781973 3.742430 4.424713 12 H 2.787805 2.881749 3.084636 3.100988 3.597447 13 H 3.865102 3.466385 4.100656 4.530010 5.220820 14 C 3.899065 3.536966 4.600493 3.994434 4.767121 15 H 4.747312 4.201667 5.464619 4.922236 5.765562 16 H 3.916724 3.731091 4.744660 3.648193 4.347811 11 12 13 14 15 11 C 0.000000 12 H 1.082773 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123683 2.125801 0.000000 15 H 2.125801 3.099685 2.524055 1.081027 0.000000 16 H 2.123682 2.514427 3.099683 1.082772 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998552 2.0449547 1.5311536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4705378732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143984083E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204774 -0.000000406 0.000039453 2 1 -0.000024564 -0.000000011 0.000009174 3 6 -0.000104534 -0.000000237 -0.000039792 4 1 -0.000001766 -0.000000169 -0.000008897 5 1 -0.000008886 -0.000000047 -0.000003304 6 6 -0.000102547 -0.000000143 -0.000041156 7 1 -0.000000745 0.000000144 -0.000009740 8 1 -0.000009151 0.000000015 -0.000003040 9 6 -0.000208238 -0.000000031 0.000042476 10 1 -0.000025692 -0.000000036 0.000010145 11 6 0.000295881 0.000001630 0.000001890 12 1 -0.000005743 -0.000001069 0.000051436 13 1 0.000055819 -0.000000959 -0.000051762 14 6 0.000295121 -0.000000843 0.000003057 15 1 0.000055694 0.000001053 -0.000051575 16 1 -0.000005876 0.000001109 0.000051635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295881 RMS 0.000079946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005559776 Magnitude of analytic gradient = 0.0005538837 Magnitude of difference = 0.0000076806 Angle between gradients (degrees)= 0.7630 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854587932 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71027 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515886 -0.735783 -0.222917 2 1 0 -2.136614 -1.187113 -1.003264 3 6 0 -0.837348 -1.506251 0.631085 4 1 0 -0.207144 -1.117900 1.419483 5 1 0 -0.863768 -2.585642 0.600618 6 6 0 -0.840065 1.504360 0.630838 7 1 0 -0.206166 1.117284 1.416913 8 1 0 -0.870264 2.583688 0.601655 9 6 0 -1.518448 0.732526 -0.222055 10 1 0 -2.142952 1.182598 -1.000121 11 6 0 2.247800 0.666149 -0.423202 12 1 0 1.468547 1.258489 -0.887751 13 1 0 3.019599 1.265598 0.040514 14 6 0 2.249306 -0.661231 -0.422567 15 1 0 3.022463 -1.258478 0.041722 16 1 0 1.471384 -1.255786 -0.886524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.335423 2.112117 0.000000 4 H 2.134548 3.097959 1.081455 0.000000 5 H 2.127310 2.479609 1.080144 1.804428 0.000000 6 C 2.490758 3.405196 3.010613 2.810480 4.090183 7 H 2.799690 3.859292 2.810490 2.235186 3.848433 8 H 3.480752 4.289330 4.090177 3.848418 5.169334 9 C 1.468311 2.162737 2.490756 2.799686 3.480752 10 H 2.162740 2.369722 3.405194 3.859291 4.289325 11 C 4.021301 4.795220 3.917777 3.550361 4.615648 12 H 3.650475 4.357924 3.907404 3.711939 4.736273 13 H 4.964428 5.804464 4.786226 4.241991 5.497845 14 C 3.771219 4.455340 3.369225 3.104165 3.800196 15 H 4.576009 5.264330 3.912402 3.514022 4.144457 16 H 3.103959 3.610539 2.774187 2.855544 3.071325 6 7 8 9 10 6 C 0.000000 7 H 1.081466 0.000000 8 H 1.080144 1.804442 0.000000 9 C 1.335425 2.134558 2.127308 0.000000 10 H 2.112125 3.097976 2.479612 1.094512 0.000000 11 C 3.368755 3.100241 3.801264 3.772199 4.458504 12 H 2.774213 2.852381 3.073194 3.105145 3.614044 13 H 3.911841 3.510275 4.145272 4.576787 5.267043 14 C 3.917099 3.546286 4.616303 4.022280 4.798459 15 H 4.785338 4.237858 5.498099 4.965234 5.807392 16 H 3.906864 3.708295 4.737040 3.651574 4.361427 11 12 13 14 15 11 C 0.000000 12 H 1.083470 0.000000 13 H 1.081687 1.807620 0.000000 14 C 1.327381 2.123984 2.126139 0.000000 15 H 2.126134 3.100596 2.524077 1.081683 0.000000 16 H 2.123987 2.514277 3.100604 1.083473 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095055 2.0176376 1.5144707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996657352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 -0.000001 -0.000243 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642020340E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174360 -0.000010650 0.000043415 2 1 -0.000015267 0.000001657 0.000014815 3 6 -0.000109661 0.000012353 -0.000041021 4 1 -0.000008966 -0.000001238 -0.000013369 5 1 -0.000008552 0.000000784 -0.000002888 6 6 -0.000107849 -0.000014852 -0.000043848 7 1 -0.000009422 0.000001880 -0.000016637 8 1 -0.000008726 -0.000000987 -0.000002330 9 6 -0.000177878 0.000012698 0.000048764 10 1 -0.000014992 -0.000002620 0.000018279 11 6 0.000275339 0.000219295 0.000000921 12 1 0.000272100 -0.000143214 0.000209910 13 1 -0.000229323 -0.000150883 -0.000214849 14 6 0.000273637 -0.000218519 0.000002033 15 1 -0.000228794 0.000148857 -0.000214046 16 1 0.000272716 0.000145440 0.000210850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275339 RMS 0.000134086 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543349548 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515481 -0.735783 -0.223097 2 1 0 -2.135898 -1.187113 -1.003672 3 6 0 -0.837274 -1.506254 0.631140 4 1 0 -0.207413 -1.117908 1.419797 5 1 0 -0.863671 -2.585646 0.600647 6 6 0 -0.839997 1.504364 0.630897 7 1 0 -0.206471 1.117292 1.417249 8 1 0 -0.870159 2.583692 0.601678 9 6 0 -1.518033 0.732527 -0.222242 10 1 0 -2.142198 1.182599 -1.000552 11 6 0 2.247346 0.666148 -0.423085 12 1 0 1.467421 1.258488 -0.885025 13 1 0 3.019841 1.265584 0.037967 14 6 0 2.248854 -0.661232 -0.422450 15 1 0 3.022706 -1.258471 0.039175 16 1 0 1.470259 -1.255780 -0.883796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.335408 2.112081 0.000000 4 H 2.134517 3.097910 1.081442 0.000000 5 H 2.127300 2.479576 1.080145 1.804421 0.000000 6 C 2.490751 3.405176 3.010619 2.810487 4.090190 7 H 2.799666 3.859252 2.810493 2.235202 3.848442 8 H 3.480748 4.289314 4.090184 3.848428 5.169342 9 C 1.468312 2.162731 2.490750 2.799665 3.480748 10 H 2.162729 2.369722 3.405169 3.859250 4.289305 11 C 4.020482 4.794215 3.917347 3.550340 4.615260 12 H 3.648695 4.356484 3.905660 3.710058 4.734826 13 H 4.964148 5.803652 4.786677 4.243307 5.498204 14 C 3.770347 4.454258 3.368724 3.104138 3.799725 15 H 4.575711 5.263442 3.912961 3.515614 4.144945 16 H 3.101865 3.608802 2.771728 2.853092 3.069095 6 7 8 9 10 6 C 0.000000 7 H 1.081448 0.000000 8 H 1.080145 1.804430 0.000000 9 C 1.335407 2.134519 2.127298 0.000000 10 H 2.112081 3.097913 2.479574 1.094492 0.000000 11 C 3.368260 3.100255 3.800783 3.771317 4.457386 12 H 2.771760 2.849968 3.070950 3.103040 3.612265 13 H 3.912407 3.511908 4.145754 4.576479 5.266123 14 C 3.916675 3.546302 4.615908 4.021453 4.797421 15 H 4.785798 4.239212 5.498456 4.964949 5.806555 16 H 3.905121 3.706441 4.735582 3.649782 4.359950 11 12 13 14 15 11 C 0.000000 12 H 1.082838 0.000000 13 H 1.081036 1.806093 0.000000 14 C 1.327381 2.123661 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081036 0.000000 16 H 2.123659 2.514270 3.099698 1.082837 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096392 2.0184189 1.5148903 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106757859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631969494E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182698 -0.000000346 0.000033734 2 1 -0.000020776 -0.000000013 0.000007197 3 6 -0.000106595 -0.000000213 -0.000027168 4 1 -0.000003853 -0.000000152 -0.000006355 5 1 -0.000008888 -0.000000041 -0.000002393 6 6 -0.000103990 -0.000000266 -0.000028885 7 1 -0.000002521 0.000000108 -0.000007449 8 1 -0.000009231 0.000000001 -0.000002038 9 6 -0.000187215 -0.000000044 0.000037719 10 1 -0.000022246 -0.000000020 0.000008467 11 6 0.000277778 0.000001564 -0.000005985 12 1 -0.000000732 -0.000000917 0.000044155 13 1 0.000047723 -0.000000881 -0.000045755 14 6 0.000276634 -0.000000722 -0.000004227 15 1 0.000047536 0.000000952 -0.000045472 16 1 -0.000000927 0.000000990 0.000044454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277778 RMS 0.000073944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005137644 Magnitude of analytic gradient = 0.0005123003 Magnitude of difference = 0.0000064993 Angle between gradients (degrees)= 0.7072 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847888212 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97131 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527172 -0.735801 -0.220916 2 1 0 -2.151480 -1.187132 -0.998414 3 6 0 -0.844341 -1.506265 0.629641 4 1 0 -0.210798 -1.118000 1.415406 5 1 0 -0.870642 -2.585673 0.599030 6 6 0 -0.846852 1.504339 0.629262 7 1 0 -0.208576 1.117338 1.411833 8 1 0 -0.877455 2.583681 0.600396 9 6 0 -1.530085 0.732519 -0.219744 10 1 0 -2.159190 1.182600 -0.994104 11 6 0 2.265386 0.666174 -0.423766 12 1 0 1.468375 1.258460 -0.857192 13 1 0 3.055197 1.265620 0.008431 14 6 0 2.266799 -0.661198 -0.422988 15 1 0 3.057884 -1.258445 0.009909 16 1 0 1.471027 -1.255692 -0.855680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094515 0.000000 3 C 1.335410 2.112113 0.000000 4 H 2.134588 3.097991 1.081459 0.000000 5 H 2.127291 2.479574 1.080162 1.804419 0.000000 6 C 2.490756 3.405202 3.010606 2.810560 4.090193 7 H 2.799766 3.859372 2.810572 2.235342 3.848541 8 H 3.480754 4.289332 4.090185 3.848521 5.169359 9 C 1.468324 2.162757 2.490754 2.799760 3.480755 10 H 2.162760 2.369749 3.405198 3.859369 4.289326 11 C 4.048478 4.824279 3.936948 3.563329 4.631986 12 H 3.654480 4.370837 3.899107 3.692138 4.729582 13 H 5.005636 5.842878 4.824484 4.281115 5.531137 14 C 3.800080 4.486526 3.391365 3.118790 3.819904 15 H 4.620516 5.306532 3.958894 3.560819 4.188307 16 H 3.108441 3.625966 2.762226 2.829369 3.060792 6 7 8 9 10 6 C 0.000000 7 H 1.081473 0.000000 8 H 1.080161 1.804437 0.000000 9 C 1.335412 2.134600 2.127289 0.000000 10 H 2.112123 3.098014 2.479577 1.094522 0.000000 11 C 3.390784 3.113432 3.821412 3.801530 4.490975 12 H 2.762296 2.824988 3.063282 3.110260 3.630941 13 H 3.958334 3.555804 4.189685 4.621804 5.310537 14 C 3.935938 3.557701 4.632805 4.049702 4.828576 15 H 4.823230 4.275453 5.531501 5.006610 5.846761 16 H 3.898126 3.686998 4.730360 3.655690 4.375260 11 12 13 14 15 11 C 0.000000 12 H 1.083461 0.000000 13 H 1.081634 1.807584 0.000000 14 C 1.327372 2.123935 2.126104 0.000000 15 H 2.126096 3.100518 2.524067 1.081628 0.000000 16 H 2.123941 2.514154 3.100532 1.083466 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182315 1.9906884 1.4980780 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1319438805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 -0.000219 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180847729E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153847 -0.000006945 0.000034098 2 1 -0.000013568 0.000000958 0.000010245 3 6 -0.000106337 0.000008240 -0.000026963 4 1 -0.000008517 -0.000000700 -0.000008649 5 1 -0.000008283 0.000000557 -0.000002168 6 6 -0.000103814 -0.000011401 -0.000030654 7 1 -0.000008936 0.000001480 -0.000012821 8 1 -0.000008531 -0.000000798 -0.000001430 9 6 -0.000158659 0.000009644 0.000041237 10 1 -0.000013362 -0.000002142 0.000014706 11 6 0.000253662 0.000197911 -0.000005667 12 1 0.000254045 -0.000128724 0.000177741 13 1 -0.000215487 -0.000136365 -0.000183006 14 6 0.000250687 -0.000197044 -0.000004054 15 1 -0.000214350 0.000133638 -0.000181765 16 1 0.000255298 0.000131690 0.000179148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255298 RMS 0.000121187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579886070 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526814 -0.735801 -0.221079 2 1 0 -2.150860 -1.187131 -0.998776 3 6 0 -0.844265 -1.506270 0.629683 4 1 0 -0.211014 -1.118010 1.415676 5 1 0 -0.870549 -2.585678 0.599048 6 6 0 -0.846785 1.504344 0.629310 7 1 0 -0.208841 1.117347 1.412135 8 1 0 -0.877350 2.583686 0.600407 9 6 0 -1.529714 0.732520 -0.219917 10 1 0 -2.158517 1.182601 -0.994500 11 6 0 2.264973 0.666174 -0.423651 12 1 0 1.467374 1.258463 -0.854558 13 1 0 3.055393 1.265606 0.005976 14 6 0 2.266387 -0.661198 -0.422874 15 1 0 3.058081 -1.258441 0.007455 16 1 0 1.470027 -1.255686 -0.853044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.335400 2.112089 0.000000 4 H 2.134568 3.097960 1.081451 0.000000 5 H 2.127284 2.479550 1.080163 1.804416 0.000000 6 C 2.490752 3.405189 3.010614 2.810572 4.090202 7 H 2.799750 3.859346 2.810580 2.235361 3.848553 8 H 3.480752 4.289321 4.090194 3.848535 5.169369 9 C 1.468324 2.162754 2.490750 2.799749 3.480752 10 H 2.162751 2.369748 3.405180 3.859342 4.289310 11 C 4.047742 4.823390 3.936544 3.563277 4.631625 12 H 3.652881 4.369593 3.897485 3.690334 4.728242 13 H 5.005377 5.842132 4.824897 4.282322 5.531468 14 C 3.799297 4.485570 3.390896 3.118727 3.819465 15 H 4.620242 5.305718 3.959405 3.562273 4.188756 16 H 3.106559 3.624466 2.759930 2.827002 3.058717 6 7 8 9 10 6 C 0.000000 7 H 1.081459 0.000000 8 H 1.080162 1.804427 0.000000 9 C 1.335399 2.134570 2.127282 0.000000 10 H 2.112089 3.097965 2.479548 1.094507 0.000000 11 C 3.390323 3.113426 3.820961 3.800731 4.489970 12 H 2.760009 2.822677 3.061187 3.108363 3.629384 13 H 3.958854 3.557314 4.190125 4.621516 5.309680 14 C 3.935543 3.557700 4.632436 4.048953 4.827642 15 H 4.823656 4.276713 5.531831 5.006344 5.845981 16 H 3.896505 3.685229 4.729003 3.654074 4.373966 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806204 0.000000 14 C 1.327372 2.123646 2.125797 0.000000 15 H 2.125797 3.099713 2.524049 1.081046 0.000000 16 H 2.123643 2.514151 3.099711 1.082891 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183612 1.9913863 1.4984529 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1419129891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172555425E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159653 -0.000000292 0.000027482 2 1 -0.000017062 -0.000000011 0.000005264 3 6 -0.000105390 -0.000000232 -0.000016435 4 1 -0.000005502 -0.000000143 -0.000004069 5 1 -0.000008606 -0.000000039 -0.000001649 6 6 -0.000101824 -0.000000393 -0.000018705 7 1 -0.000003698 0.000000072 -0.000005543 8 1 -0.000009065 -0.000000014 -0.000001162 9 6 -0.000165736 -0.000000057 0.000032891 10 1 -0.000019049 -0.000000006 0.000006983 11 6 0.000255670 0.000001530 -0.000011726 12 1 0.000002580 -0.000000780 0.000037904 13 1 0.000040675 -0.000000811 -0.000040438 14 6 0.000253968 -0.000000578 -0.000009122 15 1 0.000040399 0.000000853 -0.000040020 16 1 0.000002293 0.000000902 0.000038345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255670 RMS 0.000067300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673013 Magnitude of analytic gradient = 0.0004662698 Magnitude of difference = 0.0000055937 Angle between gradients (degrees)= 0.6748 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860148214 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23241 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538137 -0.735819 -0.219138 2 1 0 -2.164960 -1.187145 -0.994626 3 6 0 -0.852005 -1.506285 0.628737 4 1 0 -0.216199 -1.118114 1.412716 5 1 0 -0.877996 -2.585708 0.597810 6 6 0 -0.854192 1.504305 0.628156 7 1 0 -0.212035 1.117371 1.407583 8 1 0 -0.885293 2.583660 0.599694 9 6 0 -1.541596 0.732511 -0.217482 10 1 0 -2.174803 1.182611 -0.988496 11 6 0 2.283408 0.666209 -0.424756 12 1 0 1.470507 1.258476 -0.827623 13 1 0 3.089389 1.265629 -0.023567 14 6 0 2.284663 -0.661155 -0.423740 15 1 0 3.091777 -1.258420 -0.021637 16 1 0 1.472849 -1.255582 -0.825639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094524 0.000000 3 C 1.335398 2.112110 0.000000 4 H 2.134624 3.098020 1.081458 0.000000 5 H 2.127271 2.479537 1.080179 1.804406 0.000000 6 C 2.490752 3.405208 3.010592 2.810632 4.090196 7 H 2.799836 3.859445 2.810647 2.235494 3.848640 8 H 3.480752 4.289333 4.090184 3.848613 5.169374 9 C 1.468335 2.162779 2.490750 2.799829 3.480754 10 H 2.162783 2.369785 3.405202 3.859441 4.289325 11 C 4.075803 4.852592 3.957322 3.578847 4.649203 12 H 3.660520 4.384697 3.893450 3.675905 4.724942 13 H 5.045596 5.879391 4.862469 4.321117 5.564087 14 C 3.829000 4.516826 3.414768 3.136191 3.840558 15 H 4.663499 5.346501 4.004728 3.608291 4.231372 16 H 3.115130 3.642374 2.753726 2.807492 3.053181 6 7 8 9 10 6 C 0.000000 7 H 1.081477 0.000000 8 H 1.080178 1.804430 0.000000 9 C 1.335401 2.134640 2.127267 0.000000 10 H 2.112123 3.098049 2.479541 1.094533 0.000000 11 C 3.414024 3.128617 3.842757 3.831190 4.523286 12 H 2.753898 2.801251 3.056655 3.117961 3.649647 13 H 4.004191 3.601329 4.233646 4.665603 5.352542 14 C 3.955770 3.570770 4.650254 4.077390 4.858525 15 H 4.860613 4.313030 5.564595 5.046812 5.884753 16 H 3.891738 3.668381 4.725695 3.661864 4.390521 11 12 13 14 15 11 C 0.000000 12 H 1.083461 0.000000 13 H 1.081602 1.807577 0.000000 14 C 1.327365 2.123901 2.126081 0.000000 15 H 2.126068 3.100467 2.524052 1.081594 0.000000 16 H 2.123911 2.514060 3.100489 1.083471 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259235 1.9635485 1.4816638 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9576109568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000002 -0.000198 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771080209E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132585 -0.000003653 0.000024672 2 1 -0.000011697 0.000000375 0.000006076 3 6 -0.000100593 0.000004566 -0.000015127 4 1 -0.000008020 -0.000000275 -0.000004532 5 1 -0.000007750 0.000000380 -0.000001626 6 6 -0.000096866 -0.000008658 -0.000020168 7 1 -0.000008261 0.000001225 -0.000009996 8 1 -0.000008124 -0.000000669 -0.000000617 9 6 -0.000139505 0.000007206 0.000034557 10 1 -0.000011714 -0.000001850 0.000011981 11 6 0.000229315 0.000183480 -0.000010090 12 1 0.000241843 -0.000118620 0.000153348 13 1 -0.000208318 -0.000126881 -0.000159063 14 6 0.000224311 -0.000182442 -0.000007715 15 1 -0.000206186 0.000122934 -0.000157162 16 1 0.000244150 0.000122882 0.000155462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244150 RMS 0.000111062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575153545 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537808 -0.735819 -0.219290 2 1 0 -2.164405 -1.187144 -0.994956 3 6 0 -0.851924 -1.506290 0.628771 4 1 0 -0.216370 -1.118125 1.412954 5 1 0 -0.877905 -2.585714 0.597824 6 6 0 -0.854124 1.504311 0.628198 7 1 0 -0.212280 1.117382 1.407871 8 1 0 -0.885185 2.583666 0.599695 9 6 0 -1.541247 0.732512 -0.217649 10 1 0 -2.174169 1.182611 -0.988879 11 6 0 2.283016 0.666209 -0.424642 12 1 0 1.469597 1.258483 -0.825027 13 1 0 3.089533 1.265613 -0.025983 14 6 0 2.284273 -0.661156 -0.423627 15 1 0 3.091923 -1.258421 -0.024053 16 1 0 1.471941 -1.255575 -0.823041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094520 0.000000 3 C 1.335392 2.112096 0.000000 4 H 2.134614 3.098004 1.081454 0.000000 5 H 2.127266 2.479521 1.080179 1.804406 0.000000 6 C 2.490751 3.405200 3.010602 2.810648 4.090206 7 H 2.799826 3.859430 2.810657 2.235516 3.848655 8 H 3.480752 4.289327 4.090195 3.848631 5.169386 9 C 1.468335 2.162778 2.490748 2.799825 3.480752 10 H 2.162774 2.369782 3.405189 3.859425 4.289312 11 C 4.075113 4.851775 3.956928 3.578762 4.648856 12 H 3.659049 4.383599 3.891910 3.674141 4.723677 13 H 5.045332 5.878672 4.862842 4.322238 5.564388 14 C 3.828267 4.515951 3.414312 3.136091 3.840138 15 H 4.663222 5.345719 4.005190 3.609636 4.231781 16 H 3.113399 3.641051 2.751538 2.805167 3.051214 6 7 8 9 10 6 C 0.000000 7 H 1.081465 0.000000 8 H 1.080179 1.804422 0.000000 9 C 1.335391 2.134617 2.127262 0.000000 10 H 2.112096 3.098011 2.479517 1.094521 0.000000 11 C 3.413581 3.128604 3.842318 3.830435 4.522337 12 H 2.751722 2.799009 3.054659 3.116206 3.648238 13 H 4.004667 3.602760 4.234043 4.665304 5.351693 14 C 3.955391 3.570764 4.649894 4.076683 4.857643 15 H 4.861008 4.314232 5.564897 5.046539 5.883983 16 H 3.890198 3.666673 4.724404 3.660368 4.389348 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806298 0.000000 14 C 1.327366 2.123636 2.125794 0.000000 15 H 2.125795 3.099727 2.524036 1.081057 0.000000 16 H 2.123633 2.514060 3.099724 1.082935 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260444 1.9641966 1.4820135 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9669149320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763847575E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136135 -0.000000250 0.000020791 2 1 -0.000013427 -0.000000001 0.000003362 3 6 -0.000101584 -0.000000330 -0.000007546 4 1 -0.000006817 -0.000000147 -0.000002007 5 1 -0.000008069 -0.000000043 -0.000001094 6 6 -0.000096469 -0.000000528 -0.000010720 7 1 -0.000004265 0.000000038 -0.000004084 8 1 -0.000008704 -0.000000030 -0.000000404 9 6 -0.000144688 -0.000000072 0.000028439 10 1 -0.000016227 0.000000004 0.000005788 11 6 0.000230810 0.000001608 -0.000015630 12 1 0.000004616 -0.000000688 0.000032762 13 1 0.000034474 -0.000000796 -0.000035974 14 6 0.000228238 -0.000000448 -0.000011750 15 1 0.000034059 0.000000796 -0.000035349 16 1 0.000004188 0.000000886 0.000033415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230810 RMS 0.000060225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004180396 Magnitude of analytic gradient = 0.0004172486 Magnitude of difference = 0.0000051424 Angle between gradients (degrees)= 0.6971 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867367924 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49355 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 -1.234494 -0.701008 -0.283099 2 1 0 -1.823584 -1.227406 -1.033352 3 6 0 -0.334165 -1.405741 0.509385 4 1 0 -0.049596 -1.044202 1.493455 5 1 0 -0.231386 -2.477713 0.401590 6 6 0 -0.337326 1.405043 0.509485 7 1 0 -0.051400 1.043866 1.493279 8 1 0 -0.237023 2.477270 0.401959 9 6 0 -1.236162 0.698398 -0.282949 10 1 0 -1.826689 1.223576 -1.032928 11 6 0 1.466072 0.699735 -0.243517 12 1 0 1.327684 1.241578 -1.171893 13 1 0 2.019168 1.246820 0.510346 14 6 0 1.467759 -0.696644 -0.243098 15 1 0 2.022275 -1.241843 0.511097 16 1 0 1.330924 -1.239385 -1.171186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089496 0.000000 3 C 1.391141 2.151792 0.000000 4 H 2.162847 3.092789 1.086315 0.000000 5 H 2.152140 2.481414 1.082270 1.811123 0.000000 6 C 2.422509 3.393979 2.810785 2.655143 3.885699 7 H 2.756776 3.831863 2.654915 2.088069 3.691300 8 H 3.400838 4.278074 3.885711 3.691512 4.954986 9 C 1.399407 2.148695 2.422559 2.756847 3.400860 10 H 2.148711 2.450984 3.394063 3.831903 4.278127 11 C 3.042483 3.893527 2.870670 2.890613 3.659741 12 H 3.335917 4.005691 3.549188 3.771706 4.328934 13 H 3.874261 4.824058 3.546019 3.239610 4.353041 14 C 2.702552 3.426244 2.077494 2.332119 2.544587 15 H 3.395554 4.144413 2.362133 2.301464 2.572616 16 H 2.767656 3.157541 2.371606 3.007365 2.539271 6 7 8 9 10 6 C 0.000000 7 H 1.086303 0.000000 8 H 1.082263 1.811100 0.000000 9 C 1.391116 2.162868 2.152153 0.000000 10 H 2.151783 3.092842 2.481469 1.089496 0.000000 11 C 2.077671 2.331868 2.544956 2.702523 3.426348 12 H 2.371921 3.007341 2.540128 2.767412 3.157484 13 H 2.361800 2.300999 2.572188 3.395182 4.144014 14 C 2.870854 2.890021 3.660069 3.042847 3.894158 15 H 3.545945 3.238714 4.352946 3.874591 4.824606 16 H 3.549748 3.771396 4.329753 3.336750 4.006971 11 12 13 14 15 11 C 0.000000 12 H 1.083802 0.000000 13 H 1.083294 1.818820 0.000000 14 C 1.396380 2.153830 2.156103 0.000000 15 H 2.156045 3.079333 2.488665 1.083301 0.000000 16 H 2.153839 2.480965 3.079358 1.083807 1.818804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150245 3.9045599 2.4736190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1646255809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.002130 -0.000004 0.000321 Rot= 0.999953 -0.000002 0.009671 0.000005 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111554200491 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002112633 0.005642880 -0.002589574 2 1 -0.000445860 -0.000184589 0.000572674 3 6 0.015769855 0.003699824 -0.003227312 4 1 -0.001155778 -0.000426190 0.000482641 5 1 0.000254827 0.000205674 -0.000174228 6 6 0.015778667 -0.003665967 -0.003226546 7 1 -0.001171484 0.000426314 0.000496508 8 1 0.000257436 -0.000206516 -0.000179948 9 6 -0.002098655 -0.005655870 -0.002592579 10 1 -0.000442732 0.000182460 0.000569647 11 6 -0.013997206 0.008096979 0.005648622 12 1 0.000866550 -0.000316627 -0.000221949 13 1 0.000817170 -0.000326579 -0.000492200 14 6 -0.013987671 -0.008116372 0.005645403 15 1 0.000798716 0.000322707 -0.000486155 16 1 0.000868797 0.000321872 -0.000225003 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778667 RMS 0.005056503 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 = 0.000018747 at pt 46 Maximum DWI gradient std dev = 0.026594158 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236768 -0.694860 -0.285892 2 1 0 -1.830013 -1.230219 -1.025962 3 6 0 -0.316897 -1.401701 0.505587 4 1 0 -0.064434 -1.049303 1.502074 5 1 0 -0.228498 -2.475458 0.399426 6 6 0 -0.320050 1.401038 0.505690 7 1 0 -0.066398 1.048979 1.501994 8 1 0 -0.234091 2.475006 0.399732 9 6 0 -1.238418 0.692237 -0.285746 10 1 0 -1.833075 1.226359 -1.025578 11 6 0 1.450639 0.708373 -0.237252 12 1 0 1.339159 1.238302 -1.176339 13 1 0 2.031211 1.243463 0.504863 14 6 0 1.452334 -0.705304 -0.236840 15 1 0 2.034144 -1.238506 0.505669 16 1 0 1.342424 -1.236046 -1.175662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089152 0.000000 3 C 1.404360 2.159761 0.000000 4 H 2.167214 3.088845 1.086695 0.000000 5 H 2.157961 2.479355 1.082608 1.810157 0.000000 6 C 2.420695 3.398450 2.802740 2.657497 3.879032 7 H 2.758130 3.833490 2.657331 2.098283 3.696429 8 H 3.394627 4.278816 3.879035 3.696578 4.950467 9 C 1.387099 2.143302 2.420741 2.758169 3.394657 10 H 2.143315 2.456580 3.398523 3.833503 4.278872 11 C 3.032093 3.891385 2.851035 2.900021 3.655357 12 H 3.341469 4.019933 3.541329 3.791715 4.328117 13 H 3.880989 4.834416 3.537018 3.262351 4.352904 14 C 2.689569 3.416438 2.041162 2.332968 2.522593 15 H 3.408956 4.156641 2.356698 2.330805 2.580869 16 H 2.781511 3.175972 2.367992 3.030576 2.546535 6 7 8 9 10 6 C 0.000000 7 H 1.086695 0.000000 8 H 1.082600 1.810153 0.000000 9 C 1.404339 2.167236 2.157965 0.000000 10 H 2.159754 3.088889 2.479390 1.089153 0.000000 11 C 2.041344 2.332893 2.522906 2.689542 3.416510 12 H 2.368265 3.030660 2.547264 2.781231 3.175837 13 H 2.356535 2.330677 2.580570 3.408722 4.156350 14 C 2.851205 2.899586 3.655629 3.032434 3.891958 15 H 3.536865 3.261522 4.352733 3.881207 4.834837 16 H 3.541889 3.791565 4.328877 3.342301 4.021163 11 12 13 14 15 11 C 0.000000 12 H 1.084038 0.000000 13 H 1.083568 1.818077 0.000000 14 C 1.413678 2.161729 2.164004 0.000000 15 H 2.163966 3.073554 2.481970 1.083571 0.000000 16 H 2.161734 2.474351 3.073525 1.084046 1.818064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260351 3.9382849 2.4886591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406972435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000204 0.000000 0.000165 Rot= 1.000000 0.000001 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107301500095 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004041167 0.010435762 -0.005159622 2 1 -0.001043527 -0.000454541 0.001255845 3 6 0.032876927 0.007888868 -0.007418342 4 1 -0.002353635 -0.000873707 0.001118160 5 1 0.000489965 0.000407234 -0.000359993 6 6 0.032890007 -0.007820133 -0.007417069 7 1 -0.002363346 0.000871470 0.001121545 8 1 0.000494487 -0.000407248 -0.000364030 9 6 -0.004012036 -0.010451932 -0.005164876 10 1 -0.001040481 0.000450841 0.001252541 11 6 -0.029483018 0.016221892 0.012076503 12 1 0.001761729 -0.000633043 -0.000540806 13 1 0.001766298 -0.000646627 -0.000964078 14 6 -0.029461676 -0.016276043 0.012067030 15 1 0.001756134 0.000646953 -0.000960116 16 1 0.001763338 0.000640253 -0.000542692 ------------------------------------------------------------------- Cartesian Forces: Max 0.032890007 RMS 0.010503143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013455 at pt 17 Maximum DWI gradient std dev = 0.010488570 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 -1.238874 -0.689507 -0.288618 2 1 0 -1.836957 -1.233296 -1.017924 3 6 0 -0.299526 -1.397587 0.501560 4 1 0 -0.078939 -1.054642 1.509609 5 1 0 -0.225470 -2.473112 0.397193 6 6 0 -0.302672 1.396960 0.501663 7 1 0 -0.080949 1.054298 1.509553 8 1 0 -0.231038 2.472660 0.397478 9 6 0 -1.240510 0.686877 -0.288474 10 1 0 -1.840004 1.229411 -1.017556 11 6 0 1.435032 0.716878 -0.230820 12 1 0 1.350042 1.234474 -1.180140 13 1 0 2.042648 1.239586 0.499193 14 6 0 1.436739 -0.713838 -0.230413 15 1 0 2.045524 -1.234619 0.500015 16 1 0 1.353317 -1.232177 -1.179476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088713 0.000000 3 C 1.417086 2.167837 0.000000 4 H 2.170804 3.083985 1.087396 0.000000 5 H 2.163000 2.477214 1.083112 1.808589 0.000000 6 C 2.419580 3.403149 2.794549 2.660144 3.872252 7 H 2.759541 3.834682 2.659993 2.108941 3.701466 8 H 3.389065 4.279772 3.872252 3.701598 4.945775 9 C 1.376385 2.138904 2.419626 2.759571 3.389096 10 H 2.138915 2.462709 3.403220 3.834685 4.279826 11 C 3.021760 3.889553 2.831260 2.908520 3.650712 12 H 3.346491 4.034001 3.532270 3.810091 4.326246 13 H 3.887214 4.844390 3.527104 3.284137 4.351883 14 C 2.676357 3.406919 2.004474 2.332618 2.500375 15 H 3.421456 4.168668 2.350706 2.359029 2.588793 16 H 2.794204 3.194362 2.363288 3.051893 2.553110 6 7 8 9 10 6 C 0.000000 7 H 1.087392 0.000000 8 H 1.083104 1.808587 0.000000 9 C 1.417065 2.170824 2.163004 0.000000 10 H 2.167830 3.084026 2.477248 1.088714 0.000000 11 C 2.004660 2.332584 2.500664 2.676331 3.406979 12 H 2.363541 3.051991 2.553782 2.793902 3.194190 13 H 2.350595 2.358987 2.588525 3.421261 4.168406 14 C 2.831423 2.908120 3.650958 3.022091 3.890097 15 H 3.526931 3.283321 4.351686 3.887400 4.844770 16 H 3.532830 3.809982 4.326983 3.347326 4.035212 11 12 13 14 15 11 C 0.000000 12 H 1.084591 0.000000 13 H 1.084131 1.816559 0.000000 14 C 1.430716 2.169197 2.171477 0.000000 15 H 2.171442 3.066437 2.474207 1.084139 0.000000 16 H 2.169202 2.466653 3.066385 1.084599 1.816547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372807 3.9731228 2.5035526 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270645394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100383323691 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004989903 0.012400612 -0.006878131 2 1 -0.001587041 -0.000717296 0.001898833 3 6 0.046247496 0.011468890 -0.011339059 4 1 -0.003171851 -0.001239023 0.001419939 5 1 0.000731042 0.000572915 -0.000531976 6 6 0.046266519 -0.011370558 -0.011342627 7 1 -0.003180295 0.001233859 0.001424279 8 1 0.000736304 -0.000572513 -0.000535879 9 6 -0.004956465 -0.012418596 -0.006884095 10 1 -0.001584362 0.000712106 0.001895573 11 6 -0.041962387 0.021895467 0.017446420 12 1 0.002317289 -0.000959628 -0.000664777 13 1 0.002377452 -0.000976961 -0.001339910 14 6 -0.041929221 -0.021976963 0.017435706 15 1 0.002366650 0.000979332 -0.001337222 16 1 0.002318775 0.000968356 -0.000667076 ------------------------------------------------------------------- Cartesian Forces: Max 0.046266519 RMS 0.014728368 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 = 0.000021087 at pt 28 Maximum DWI gradient std dev = 0.006506738 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 -1.240625 -0.685161 -0.291142 2 1 0 -1.844347 -1.236705 -1.009134 3 6 0 -0.282061 -1.393196 0.497082 4 1 0 -0.092700 -1.060083 1.515880 5 1 0 -0.221957 -2.470546 0.394691 6 6 0 -0.285199 1.392607 0.497183 7 1 0 -0.094743 1.059715 1.515842 8 1 0 -0.227503 2.470097 0.394960 9 6 0 -1.242249 0.682524 -0.291000 10 1 0 -1.847384 1.232797 -1.008779 11 6 0 1.419072 0.724932 -0.224139 12 1 0 1.359966 1.230118 -1.183088 13 1 0 2.053117 1.235176 0.493454 14 6 0 1.420792 -0.721924 -0.223735 15 1 0 2.055948 -1.230198 0.494286 16 1 0 1.363247 -1.227785 -1.182433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088207 0.000000 3 C 1.428795 2.175757 0.000000 4 H 2.173390 3.078175 1.088471 0.000000 5 H 2.166945 2.474922 1.083873 1.806427 0.000000 6 C 2.418969 3.407817 2.785805 2.662797 3.865030 7 H 2.760947 3.835383 2.662655 2.119798 3.706198 8 H 3.384199 4.280893 3.865027 3.706319 4.940646 9 C 1.367686 2.135809 2.419018 2.760970 3.384231 10 H 2.135819 2.469503 3.407887 3.835377 4.280945 11 C 3.011119 3.887691 2.810779 2.915373 3.645135 12 H 3.350662 4.047604 3.521506 3.826184 4.322821 13 H 3.892559 4.853678 3.515879 3.304254 4.349493 14 C 2.662524 3.397497 1.967204 2.330508 2.477651 15 H 3.432398 4.180026 2.343685 2.385221 2.595618 16 H 2.805172 3.212285 2.356941 3.070635 2.558251 6 7 8 9 10 6 C 0.000000 7 H 1.088465 0.000000 8 H 1.083865 1.806427 0.000000 9 C 1.428774 2.173412 2.166949 0.000000 10 H 2.175749 3.078217 2.474957 1.088208 0.000000 11 C 1.967393 2.330503 2.477921 2.662498 3.397547 12 H 2.357176 3.070738 2.558875 2.804853 3.212085 13 H 2.343613 2.385238 2.595372 3.432233 4.179787 14 C 2.810938 2.914997 3.645361 3.011442 3.888213 15 H 3.515691 3.303444 4.349275 3.892721 4.854024 16 H 3.522065 3.826104 4.323538 3.351498 4.048799 11 12 13 14 15 11 C 0.000000 12 H 1.085491 0.000000 13 H 1.085035 1.814187 0.000000 14 C 1.446857 2.175897 2.178173 0.000000 15 H 2.178136 3.057962 2.465375 1.085044 0.000000 16 H 2.175902 2.457906 3.057891 1.085499 1.814174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499459 4.0103832 2.5189096 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346392510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916101133751E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004816485 0.011838134 -0.007524233 2 1 -0.001976842 -0.000930050 0.002429326 3 6 0.054787084 0.014297912 -0.014756740 4 1 -0.003503246 -0.001462065 0.001369015 5 1 0.001001833 0.000721430 -0.000700800 6 6 0.054813057 -0.014181304 -0.014763175 7 1 -0.003511311 0.001455831 0.001373127 8 1 0.001007524 -0.000720431 -0.000704571 9 6 -0.004784857 -0.011855761 -0.007530426 10 1 -0.001974763 0.000923840 0.002426184 11 6 -0.050522283 0.024420632 0.021337095 12 1 0.002451594 -0.001247696 -0.000576719 13 1 0.002535094 -0.001269563 -0.001562477 14 6 -0.050483156 -0.024520158 0.021323611 15 1 0.002524006 0.001272106 -0.001560070 16 1 0.002452751 0.001257145 -0.000579148 ------------------------------------------------------------------- Cartesian Forces: Max 0.054813057 RMS 0.017434879 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 = 0.000018832 at pt 45 Maximum DWI gradient std dev = 0.004532666 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # 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 -1.241987 -0.681742 -0.293444 2 1 0 -1.852055 -1.240414 -0.999602 3 6 0 -0.264554 -1.388521 0.492130 4 1 0 -0.105415 -1.065509 1.520769 5 1 0 -0.217811 -2.467740 0.391852 6 6 0 -0.267684 1.387969 0.492228 7 1 0 -0.107486 1.065118 1.520745 8 1 0 -0.223336 2.467296 0.392108 9 6 0 -1.243601 0.679100 -0.293304 10 1 0 -1.855086 1.236481 -0.999258 11 6 0 1.402779 0.732460 -0.217209 12 1 0 1.368657 1.225286 -1.185085 13 1 0 2.062309 1.230280 0.487791 14 6 0 1.404511 -0.729484 -0.216810 15 1 0 2.065100 -1.225293 0.488631 16 1 0 1.371942 -1.222918 -1.184439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087638 0.000000 3 C 1.439457 2.183428 0.000000 4 H 2.174957 3.071418 1.089844 0.000000 5 H 2.169875 2.472494 1.084876 1.803702 0.000000 6 C 2.418729 3.412357 2.776492 2.665292 3.857338 7 H 2.762226 3.835511 2.665157 2.130627 3.710479 8 H 3.379951 4.282136 3.857334 3.710591 4.935039 9 C 1.360843 2.133917 2.418780 2.762243 3.379983 10 H 2.133927 2.476897 3.412428 3.835497 4.282185 11 C 3.000094 3.885655 2.789574 2.920258 3.638482 12 H 3.353690 4.060427 3.508905 3.839566 4.317644 13 H 3.896733 4.861987 3.503203 3.322156 4.345516 14 C 2.648038 3.388073 1.929431 2.326364 2.454371 15 H 3.441499 4.190366 2.335369 2.408729 2.600909 16 H 2.814137 3.229339 2.348708 3.086343 2.561560 6 7 8 9 10 6 C 0.000000 7 H 1.089837 0.000000 8 H 1.084867 1.803704 0.000000 9 C 1.439434 2.174981 2.169879 0.000000 10 H 2.183420 3.071463 2.472531 1.087638 0.000000 11 C 1.929622 2.326380 2.454623 2.648012 3.388115 12 H 2.348927 3.086449 2.562141 2.813803 3.229114 13 H 2.335328 2.408794 2.600680 3.441360 4.190148 14 C 2.789727 2.919902 3.638690 3.000410 3.886157 15 H 3.503004 3.321351 4.345281 3.896876 4.862304 16 H 3.509461 3.839510 4.318343 3.354528 4.061606 11 12 13 14 15 11 C 0.000000 12 H 1.086658 0.000000 13 H 1.086200 1.810992 0.000000 14 C 1.461945 2.181735 2.183995 0.000000 15 H 2.183958 3.048227 2.455575 1.086209 0.000000 16 H 2.181740 2.448206 3.048138 1.086667 1.810977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643997 4.0503770 2.5348894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671802391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817332538767E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003928316 0.010023476 -0.007429213 2 1 -0.002220601 -0.001088340 0.002846218 3 6 0.059498944 0.016396622 -0.017598769 4 1 -0.003463976 -0.001561080 0.001105268 5 1 0.001281910 0.000846065 -0.000862865 6 6 0.059531740 -0.016270454 -0.017607522 7 1 -0.003471728 0.001554799 0.001109000 8 1 0.001287810 -0.000844397 -0.000866482 9 6 -0.003901258 -0.010039247 -0.007435405 10 1 -0.002219133 0.001081505 0.002843268 11 6 -0.055855455 0.024667081 0.023963166 12 1 0.002277878 -0.001472972 -0.000365114 13 1 0.002364505 -0.001497561 -0.001641372 14 6 -0.055814289 -0.024777373 0.023946600 15 1 0.002353434 0.001499502 -0.001639187 16 1 0.002278534 0.001482376 -0.000367591 ------------------------------------------------------------------- Cartesian Forces: Max 0.059531740 RMS 0.018977496 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 = 0.000014010 at pt 45 Maximum DWI gradient std dev = 0.003305797 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # 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 -1.242957 -0.679114 -0.295524 2 1 0 -1.859975 -1.244380 -0.989327 3 6 0 -0.247061 -1.383589 0.486712 4 1 0 -0.116871 -1.070831 1.524252 5 1 0 -0.212950 -2.464701 0.388629 6 6 0 -0.250180 1.383075 0.486807 7 1 0 -0.118967 1.070419 1.524241 8 1 0 -0.218455 2.464263 0.388872 9 6 0 -1.244565 0.676467 -0.295386 10 1 0 -1.863002 1.240424 -0.988992 11 6 0 1.386203 0.739430 -0.210047 12 1 0 1.375929 1.220039 -1.186117 13 1 0 2.070031 1.224971 0.482347 14 6 0 1.387947 -0.736486 -0.209653 15 1 0 2.072784 -1.219977 0.483194 16 1 0 1.379216 -1.217640 -1.185480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087014 0.000000 3 C 1.449134 2.190790 0.000000 4 H 2.175568 3.063757 1.091447 0.000000 5 H 2.171935 2.469946 1.086088 1.800485 0.000000 6 C 2.418733 3.416713 2.766666 2.667529 3.849208 7 H 2.763288 3.835026 2.667401 2.141250 3.714232 8 H 3.376214 4.283463 3.849202 3.714336 4.928967 9 C 1.355582 2.133059 2.418786 2.763300 3.376247 10 H 2.133068 2.484806 3.416784 3.835005 4.283510 11 C 2.988654 3.883355 2.767712 2.923023 3.630724 12 H 3.355370 4.072243 3.494472 3.850018 4.310646 13 H 3.899553 4.869134 3.489057 3.337486 4.339870 14 C 2.632930 3.378586 1.891274 2.320062 2.430543 15 H 3.448634 4.199465 2.325610 2.429122 2.604393 16 H 2.820962 3.245234 2.338491 3.098786 2.562806 6 7 8 9 10 6 C 0.000000 7 H 1.091439 0.000000 8 H 1.086079 1.800489 0.000000 9 C 1.449110 2.175594 2.171940 0.000000 10 H 2.190782 3.063805 2.469985 1.087015 0.000000 11 C 1.891463 2.320096 2.430778 2.632904 3.378621 12 H 2.338694 3.098893 2.563347 2.820614 3.244988 13 H 2.325596 2.429227 2.604180 3.448517 4.199265 14 C 2.767861 2.922684 3.630917 2.988964 3.883839 15 H 3.488847 3.336685 4.339620 3.899679 4.869427 16 H 3.495024 3.849981 4.311328 3.356209 4.073409 11 12 13 14 15 11 C 0.000000 12 H 1.088028 0.000000 13 H 1.087557 1.807090 0.000000 14 C 1.475917 2.186691 2.188930 0.000000 15 H 2.188893 3.037414 2.444950 1.087568 0.000000 16 H 2.186696 2.437682 3.037305 1.088037 1.807074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808230 4.0932017 2.5515582 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264139932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712891526845E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002721601 0.007923762 -0.006934316 2 1 -0.002348477 -0.001195836 0.003166566 3 6 0.061451706 0.017779929 -0.019811852 4 1 -0.003188512 -0.001571030 0.000747555 5 1 0.001545560 0.000938220 -0.001011786 6 6 0.061490785 -0.017650510 -0.019822618 7 1 -0.003195881 0.001565309 0.000750826 8 1 0.001551487 -0.000935906 -0.001015227 9 6 -0.002699533 -0.007936991 -0.006940417 10 1 -0.002347557 0.001188687 0.003163845 11 6 -0.058707727 0.023558584 0.025578431 12 1 0.001921289 -0.001632004 -0.000107787 13 1 0.002002210 -0.001655195 -0.001606864 14 6 -0.058666595 -0.023674056 0.025558862 15 1 0.001991465 0.001656185 -0.001604940 16 1 0.001921379 0.001640850 -0.000110277 ------------------------------------------------------------------- Cartesian Forces: Max 0.061490785 RMS 0.019695034 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 = 0.000010192 at pt 45 Maximum DWI gradient std dev = 0.002477100 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56760 # 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 -1.243551 -0.677120 -0.297393 2 1 0 -1.868032 -1.248564 -0.978297 3 6 0 -0.229628 -1.378448 0.480855 4 1 0 -0.126950 -1.075997 1.526385 5 1 0 -0.207346 -2.461460 0.384988 6 6 0 -0.232736 1.377970 0.480947 7 1 0 -0.129070 1.075567 1.526385 8 1 0 -0.212831 2.461030 0.385221 9 6 0 -1.245153 0.674470 -0.297257 10 1 0 -1.871057 1.244584 -0.977972 11 6 0 1.369400 0.745842 -0.202676 12 1 0 1.381696 1.214442 -1.186234 13 1 0 2.076200 1.219325 0.477246 14 6 0 1.371156 -0.742932 -0.202288 15 1 0 2.078918 -1.214329 0.478099 16 1 0 1.384983 -1.212015 -1.185606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086350 0.000000 3 C 1.457933 2.197809 0.000000 4 H 2.175332 3.055255 1.093231 0.000000 5 H 2.173300 2.467295 1.087475 1.796874 0.000000 6 C 2.418874 3.420858 2.756419 2.669473 3.840712 7 H 2.764081 3.833929 2.669351 2.151565 3.717455 8 H 3.372882 4.284853 3.840706 3.717552 4.922493 9 C 1.351591 2.133039 2.418929 2.764088 3.372915 10 H 2.133048 2.493150 3.420929 3.833902 4.284898 11 C 2.976795 3.880750 2.745308 2.923664 3.621914 12 H 3.355587 4.082937 3.478308 3.857515 4.301865 13 H 3.900938 4.875044 3.473511 3.350084 4.332582 14 C 2.617264 3.369005 1.852856 2.311615 2.406221 15 H 3.453807 4.207218 2.314374 2.446199 2.605956 16 H 2.825637 3.259819 2.326319 3.107947 2.561911 6 7 8 9 10 6 C 0.000000 7 H 1.093222 0.000000 8 H 1.087465 1.796880 0.000000 9 C 1.457910 2.175359 2.173307 0.000000 10 H 2.197801 3.055304 2.467337 1.086351 0.000000 11 C 1.853042 2.311662 2.406439 2.617237 3.369034 12 H 2.326504 3.108054 2.562415 2.825276 3.259553 13 H 2.314382 2.446339 2.605756 3.453709 4.207034 14 C 2.745451 2.923341 3.622093 2.977099 3.881217 15 H 3.473293 3.349289 4.332321 3.901049 4.875315 16 H 3.478854 3.857496 4.302530 3.356427 4.084089 11 12 13 14 15 11 C 0.000000 12 H 1.089552 0.000000 13 H 1.089057 1.802644 0.000000 14 C 1.488775 2.190793 2.193013 0.000000 15 H 2.192976 3.025731 2.433656 1.089068 0.000000 16 H 2.190799 2.426459 3.025603 1.089561 1.802628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992534 4.1388135 2.5689159 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125112352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606575764652E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001442987 0.006010377 -0.006252636 2 1 -0.002387757 -0.001257858 0.003405333 3 6 0.061337328 0.018465335 -0.021363564 4 1 -0.002779878 -0.001523095 0.000372472 5 1 0.001771764 0.000992706 -0.001142981 6 6 0.061381921 -0.018337399 -0.021376146 7 1 -0.002786762 0.001518259 0.000375232 8 1 0.001777572 -0.000989835 -0.001146230 9 6 -0.001425223 -0.006020906 -0.006258628 10 1 -0.002387287 0.001250637 0.003402856 11 6 -0.059571286 0.021688892 0.026348213 12 1 0.001477532 -0.001729843 0.000144577 13 1 0.001549627 -0.001745649 -0.001489080 14 6 -0.059531110 -0.021805083 0.026325936 15 1 0.001539475 0.001745603 -0.001487462 16 1 0.001477070 0.001737859 0.000142108 ------------------------------------------------------------------- Cartesian Forces: Max 0.061381921 RMS 0.019788410 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= -0.0038934402 Current lowest Hessian eigenvalue = 0.0003076656 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001968201 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82887 # 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 -1.243789 -0.675613 -0.299072 2 1 0 -1.876188 -1.252936 -0.966473 3 6 0 -0.212298 -1.373153 0.474591 4 1 0 -0.135620 -1.080998 1.527271 5 1 0 -0.201001 -2.458062 0.380899 6 6 0 -0.215392 1.372711 0.474679 7 1 0 -0.137763 1.080553 1.527279 8 1 0 -0.206467 2.457643 0.381121 9 6 0 -1.245386 0.672961 -0.298937 10 1 0 -1.879212 1.248931 -0.966155 11 6 0 1.352430 0.751718 -0.195119 12 1 0 1.385958 1.208539 -1.185522 13 1 0 2.080821 1.213409 0.472586 14 6 0 1.354197 -0.748841 -0.194737 15 1 0 2.083506 -1.208414 0.473443 16 1 0 1.389242 -1.206086 -1.184903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085659 0.000000 3 C 1.465977 2.204461 0.000000 4 H 2.174374 3.045964 1.095157 0.000000 5 H 2.174141 2.464547 1.089005 1.792971 0.000000 6 C 2.419075 3.424790 2.745866 2.671142 3.831947 7 H 2.764592 3.832244 2.671026 2.161552 3.720212 8 H 3.369865 4.286301 3.831941 3.720303 4.915708 9 C 1.348575 2.133681 2.419132 2.764595 3.369899 10 H 2.133690 2.501869 3.424861 3.832212 4.286343 11 C 2.964529 3.877835 2.722492 2.922287 3.612151 12 H 3.354309 4.092486 3.460568 3.862178 4.291395 13 H 3.900883 4.879720 3.456690 3.359951 4.323750 14 C 2.601110 3.359327 1.814297 2.301129 2.381477 15 H 3.457101 4.213611 2.301707 2.459940 2.605601 16 H 2.828241 3.273063 2.312306 3.113958 2.558916 6 7 8 9 10 6 C 0.000000 7 H 1.095147 0.000000 8 H 1.088995 1.792979 0.000000 9 C 1.465954 2.174402 2.174149 0.000000 10 H 2.204455 3.046015 2.464592 1.085659 0.000000 11 C 1.814477 2.301186 2.381678 2.601082 3.359349 12 H 2.312476 3.114064 2.559385 2.827869 3.272780 13 H 2.301734 2.460111 2.605412 3.457020 4.213443 14 C 2.722629 2.921979 3.612315 2.964828 3.878286 15 H 3.456463 3.359162 4.323479 3.900982 4.879971 16 H 3.461106 3.862174 4.292042 3.355147 4.093623 11 12 13 14 15 11 C 0.000000 12 H 1.091196 0.000000 13 H 1.090661 1.797827 0.000000 14 C 1.500560 2.194082 2.196298 0.000000 15 H 2.196262 3.013370 2.421824 1.090672 0.000000 16 H 2.194089 2.414627 3.013222 1.091205 1.797810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196280 4.1870902 2.5869167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246528042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501336845476E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227757 0.004439622 -0.005496680 2 1 -0.002358995 -0.001279427 0.003571260 3 6 0.059529839 0.018465421 -0.022227422 4 1 -0.002310514 -0.001441609 0.000025738 5 1 0.001944973 0.001006368 -0.001253447 6 6 0.059578979 -0.018342831 -0.022241638 7 1 -0.002316819 0.001437794 0.000027962 8 1 0.001950532 -0.001003074 -0.001256486 9 6 -0.000213250 -0.004447585 -0.005502562 10 1 -0.002358866 0.001272323 0.003569028 11 6 -0.058713781 0.019381031 0.026356549 12 1 0.001014365 -0.001773885 0.000361954 13 1 0.001076086 -0.001775079 -0.001313511 14 6 -0.058674941 -0.019494038 0.026332025 15 1 0.001066740 0.001774074 -0.001312247 16 1 0.001013410 0.001780894 0.000359475 ------------------------------------------------------------------- Cartesian Forces: Max 0.059578979 RMS 0.019355028 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661266 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09015 # 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 -1.243692 -0.674470 -0.300582 2 1 0 -1.884444 -1.257481 -0.953767 3 6 0 -0.195107 -1.367767 0.467951 4 1 0 -0.142916 -1.085865 1.527029 5 1 0 -0.193930 -2.454562 0.376314 6 6 0 -0.198186 1.367360 0.468035 7 1 0 -0.145080 1.085409 1.527045 8 1 0 -0.199376 2.454156 0.376525 9 6 0 -1.245285 0.671816 -0.300449 10 1 0 -1.887468 1.253450 -0.953457 11 6 0 1.335341 0.757079 -0.187395 12 1 0 1.388771 1.202345 -1.184086 13 1 0 2.083957 1.207265 0.468435 14 6 0 1.337119 -0.754234 -0.187022 15 1 0 2.086610 -1.202275 0.469297 16 1 0 1.392051 -1.199870 -1.183476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084949 0.000000 3 C 1.473375 2.210725 0.000000 4 H 2.172813 3.035906 1.097196 0.000000 5 H 2.174607 2.461699 1.090652 1.788877 0.000000 6 C 2.419282 3.428524 2.735129 2.672609 3.823025 7 H 2.764840 3.830006 2.672499 2.171275 3.722628 8 H 3.367101 4.287817 3.823019 3.722713 4.908721 9 C 1.346287 2.134838 2.419342 2.764840 3.367135 10 H 2.134847 2.510933 3.428595 3.829970 4.287857 11 C 2.951873 3.874634 2.699393 2.919065 3.601538 12 H 3.351549 4.100943 3.441421 3.864210 4.279342 13 H 3.899431 4.883220 3.438739 3.367199 4.313494 14 C 2.584540 3.349571 1.775706 2.288767 2.356390 15 H 3.458642 4.218700 2.287711 2.470452 2.603407 16 H 2.828903 3.285043 2.296622 3.117044 2.553925 6 7 8 9 10 6 C 0.000000 7 H 1.097186 0.000000 8 H 1.090642 1.788885 0.000000 9 C 1.473352 2.172843 2.174616 0.000000 10 H 2.210721 3.035958 2.461747 1.084950 0.000000 11 C 1.775877 2.288832 2.356572 2.584508 3.349587 12 H 2.296774 3.117147 2.554359 2.828521 3.284744 13 H 2.287751 2.470649 2.603227 3.458575 4.218545 14 C 2.699523 2.918770 3.601689 2.952168 3.875071 15 H 3.438505 3.366417 4.313215 3.899519 4.883452 16 H 3.441949 3.864219 4.279971 3.352386 4.102065 11 12 13 14 15 11 C 0.000000 12 H 1.092936 0.000000 13 H 1.092340 1.792801 0.000000 14 C 1.511314 2.196590 2.198834 0.000000 15 H 2.198799 3.000476 2.409542 1.092351 0.000000 16 H 2.196598 2.402218 3.000308 1.092946 1.792784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418292 4.2378845 2.6054890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3615413915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399762050254E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000849627 0.003216677 -0.004719713 2 1 -0.002276654 -0.001263942 0.003667101 3 6 0.056191992 0.017777457 -0.022369350 4 1 -0.001830625 -0.001344937 -0.000266079 5 1 0.002053595 0.000976933 -0.001341076 6 6 0.056244431 -0.017663652 -0.022384957 7 1 -0.001836275 0.001342140 -0.000264385 8 1 0.002058789 -0.000973366 -0.001343899 9 6 0.000861893 -0.003222360 -0.004725497 10 1 -0.002276741 0.001257107 0.003665118 11 6 -0.056240943 0.016790307 0.025628362 12 1 0.000579001 -0.001770772 0.000527485 13 1 0.000628180 -0.001749710 -0.001100592 14 6 -0.056203703 -0.016896583 0.025602166 15 1 0.000619802 0.001747923 -0.001099698 16 1 0.000577630 0.001776776 0.000525014 ------------------------------------------------------------------- Cartesian Forces: Max 0.056244431 RMS 0.018428115 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489369 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35143 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243276 -0.673594 -0.301942 2 1 0 -1.892849 -1.262200 -0.940026 3 6 0 -0.178091 -1.362359 0.460957 4 1 0 -0.148917 -1.090683 1.525783 5 1 0 -0.186130 -2.451026 0.371149 6 6 0 -0.181153 1.361986 0.461036 7 1 0 -0.151101 1.090217 1.525804 8 1 0 -0.191558 2.450633 0.371350 9 6 0 -1.244865 0.670939 -0.301811 10 1 0 -1.895873 1.258145 -0.939722 11 6 0 1.318180 0.761935 -0.179519 12 1 0 1.390233 1.195841 -1.182032 13 1 0 2.085698 1.200910 0.464852 14 6 0 1.319970 -0.759122 -0.179154 15 1 0 2.088321 -1.195927 0.465716 16 1 0 1.393507 -1.193345 -1.181431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084229 0.000000 3 C 1.480213 2.216569 0.000000 4 H 2.170752 3.025050 1.099324 0.000000 5 H 2.174827 2.458734 1.092394 1.784684 0.000000 6 C 2.419468 3.432088 2.724346 2.674006 3.814074 7 H 2.764875 3.827254 2.673903 2.180901 3.724897 8 H 3.364554 4.289432 3.814068 3.724976 4.901661 9 C 1.344534 2.136405 2.419529 2.764871 3.364589 10 H 2.136413 2.520347 3.432159 3.827213 4.289470 11 C 2.938841 3.871201 2.676128 2.914211 3.590167 12 H 3.347344 4.108425 3.421029 3.863863 4.265785 13 H 3.896640 4.885634 3.419810 3.372014 4.301932 14 C 2.567610 3.339793 1.737188 2.274725 2.331032 15 H 3.458565 4.222584 2.272520 2.477914 2.599490 16 H 2.827767 3.295930 2.279458 3.117471 2.547061 6 7 8 9 10 6 C 0.000000 7 H 1.099315 0.000000 8 H 1.092384 1.784693 0.000000 9 C 1.480191 2.170782 2.174836 0.000000 10 H 2.216567 3.025103 2.458785 1.084229 0.000000 11 C 1.737346 2.274793 2.331194 2.567574 3.339801 12 H 2.279590 3.117570 2.547462 2.827376 3.295616 13 H 2.272570 2.478132 2.599316 3.458510 4.222441 14 C 2.676250 2.913930 3.590306 2.939132 3.871624 15 H 3.419569 3.371239 4.301645 3.896719 4.885850 16 H 3.421545 3.863883 4.266396 3.348178 4.109531 11 12 13 14 15 11 C 0.000000 12 H 1.094759 0.000000 13 H 1.094073 1.787715 0.000000 14 C 1.521058 2.198313 2.200638 0.000000 15 H 2.200606 2.987131 2.396838 1.094084 0.000000 16 H 2.198322 2.389188 2.986943 1.094768 1.787698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657143 4.2910563 2.6245447 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217253244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304370179375E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001742161 0.002288860 -0.003941877 2 1 -0.002150358 -0.001212422 0.003689866 3 6 0.051351176 0.016378613 -0.021741445 4 1 -0.001375370 -0.001246889 -0.000487750 5 1 0.002088102 0.000902169 -0.001404113 6 6 0.051405223 -0.016276819 -0.021758042 7 1 -0.001380314 0.001245025 -0.000486572 8 1 0.002092815 -0.000898505 -0.001406697 9 6 0.001753095 -0.002292665 -0.003947567 10 1 -0.002150540 0.001205994 0.003688120 11 6 -0.052143418 0.013976735 0.024146663 12 1 0.000204586 -0.001724593 0.000632006 13 1 0.000237765 -0.001673949 -0.000866117 14 6 -0.052108284 -0.014072845 0.024119567 15 1 0.000230471 0.001671625 -0.000865606 16 1 0.000202889 0.001729663 0.000629565 ------------------------------------------------------------------- Cartesian Forces: Max 0.052143418 RMS 0.017001231 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431427 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61271 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242543 -0.672912 -0.303169 2 1 0 -1.901519 -1.267120 -0.924978 3 6 0 -0.161294 -1.357015 0.453612 4 1 0 -0.153739 -1.095604 1.523638 5 1 0 -0.177568 -2.447531 0.365253 6 6 0 -0.164338 1.356675 0.453684 7 1 0 -0.155941 1.095132 1.523663 8 1 0 -0.182978 2.447153 0.365445 9 6 0 -1.244129 0.670255 -0.303040 10 1 0 -1.904544 1.263039 -0.924681 11 6 0 1.300992 0.766273 -0.171494 12 1 0 1.390460 1.188953 -1.179459 13 1 0 2.086148 1.194321 0.461890 14 6 0 1.302794 -0.763492 -0.171138 15 1 0 2.088744 -1.189347 0.462755 16 1 0 1.393727 -1.186437 -1.178868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083503 0.000000 3 C 1.486543 2.221929 0.000000 4 H 2.168268 3.013282 1.101521 0.000000 5 H 2.174910 2.455620 1.094211 1.780486 0.000000 6 C 2.419623 3.435521 2.713691 2.675553 3.805256 7 H 2.764779 3.824019 2.675456 2.190737 3.727311 8 H 3.362221 4.291200 3.805251 3.727384 4.894687 9 C 1.343168 2.138316 2.419685 2.764771 3.362255 10 H 2.138324 2.530162 3.435592 3.823974 4.291236 11 C 2.925434 3.867622 2.652808 2.907972 3.578097 12 H 3.341725 4.115116 3.399531 3.861409 4.250748 13 H 3.892565 4.887083 3.400056 3.374634 4.289153 14 C 2.550368 3.330095 1.698863 2.259214 2.305466 15 H 3.456995 4.225405 2.256295 2.482537 2.593974 16 H 2.824974 3.305997 2.261012 3.115516 2.538432 6 7 8 9 10 6 C 0.000000 7 H 1.101512 0.000000 8 H 1.094202 1.780495 0.000000 9 C 1.486523 2.168298 2.174920 0.000000 10 H 2.221930 3.013336 2.455675 1.083503 0.000000 11 C 1.699004 2.259283 2.305607 2.550327 3.330094 12 H 2.261124 3.115610 2.538799 2.824573 3.305669 13 H 2.256350 2.482774 2.593805 3.456951 4.225272 14 C 2.652919 2.907703 3.578222 2.925721 3.868031 15 H 3.399807 3.373868 4.288860 3.892635 4.887282 16 H 3.400031 3.861438 4.251338 3.342554 4.116204 11 12 13 14 15 11 C 0.000000 12 H 1.096657 0.000000 13 H 1.095842 1.782705 0.000000 14 C 1.529766 2.199190 2.201681 0.000000 15 H 2.201653 2.973344 2.383670 1.095852 0.000000 16 H 2.199200 2.375392 2.973137 1.096664 1.782690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911288 4.3464924 2.6439772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9037563797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217789781637E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002408940 0.001589658 -0.003163615 2 1 -0.001985465 -0.001122449 0.003629885 3 6 0.044950613 0.014226301 -0.020281531 4 1 -0.000970027 -0.001158114 -0.000630129 5 1 0.002038844 0.000779531 -0.001440560 6 6 0.045003874 -0.014139651 -0.020298440 7 1 -0.000974243 0.001157034 -0.000629423 8 1 0.002042951 -0.000775948 -0.001442884 9 6 0.002419251 -0.001592062 -0.003169205 10 1 -0.001985609 0.001116553 0.003628368 11 6 -0.046329592 0.010952838 0.021864771 12 1 -0.000084568 -0.001635365 0.000670747 13 1 -0.000072363 -0.001549020 -0.000622164 14 6 -0.046297616 -0.011035374 0.021837835 15 1 -0.000078493 0.001546447 -0.000622026 16 1 -0.000086499 0.001639619 0.000668370 ------------------------------------------------------------------- Cartesian Forces: Max 0.046329592 RMS 0.015043415 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509158 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87400 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241480 -0.672370 -0.304268 2 1 0 -1.910687 -1.272291 -0.908145 3 6 0 -0.144785 -1.351863 0.445890 4 1 0 -0.157528 -1.100908 1.520671 5 1 0 -0.168140 -2.444194 0.358338 6 6 0 -0.147808 1.351555 0.445956 7 1 0 -0.159748 1.100433 1.520699 8 1 0 -0.173532 2.443832 0.358518 9 6 0 -1.243062 0.669712 -0.304141 10 1 0 -1.913713 1.268183 -0.907855 11 6 0 1.283836 0.770034 -0.163309 12 1 0 1.389581 1.181538 -1.176454 13 1 0 2.085405 1.187430 0.459633 14 6 0 1.285649 -0.767282 -0.162963 15 1 0 2.087974 -1.182469 0.460498 16 1 0 1.392839 -1.179004 -1.175874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 C 1.492377 2.226691 0.000000 4 H 2.165410 3.000348 1.103765 0.000000 5 H 2.174963 2.452306 1.096083 1.776387 0.000000 6 C 2.419757 3.438881 2.703420 2.677626 3.796814 7 H 2.764684 3.820326 2.677535 2.201342 3.730353 8 H 3.360136 4.293218 3.796810 3.730421 4.888029 9 C 1.342083 2.140543 2.419820 2.764673 3.360171 10 H 2.140551 2.540476 3.438949 3.820277 4.293252 11 C 2.911635 3.864046 2.629549 2.900645 3.565334 12 H 3.334691 4.121291 3.377040 3.857148 4.234148 13 H 3.887231 4.887720 3.379638 3.375358 4.275210 14 C 2.532855 3.320677 1.660897 2.242474 2.279757 15 H 3.454032 4.227357 2.239224 2.484532 2.586975 16 H 2.820641 3.315670 2.241492 3.111446 2.528076 6 7 8 9 10 6 C 0.000000 7 H 1.103757 0.000000 8 H 1.096074 1.776395 0.000000 9 C 1.492359 2.165440 2.174974 0.000000 10 H 2.226696 3.000401 2.452363 1.082779 0.000000 11 C 1.661015 2.242539 2.279874 2.532807 3.320665 12 H 2.241581 3.111532 2.528409 2.820232 3.315329 13 H 2.239278 2.484783 2.586806 3.453994 4.227232 14 C 2.629648 2.900388 3.565446 2.911917 3.864440 15 H 3.379380 3.374600 4.274912 3.887293 4.887902 16 H 3.377522 3.857184 4.234717 3.335513 4.122359 11 12 13 14 15 11 C 0.000000 12 H 1.098626 0.000000 13 H 1.097630 1.777916 0.000000 14 C 1.537317 2.199060 2.201849 0.000000 15 H 2.201827 2.959035 2.369901 1.097638 0.000000 16 H 2.199072 2.360544 2.958808 1.098632 1.777903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178931 4.4041107 2.6636363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061061961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142858037141E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002797710 0.001056121 -0.002370400 2 1 -0.001782635 -0.000986383 0.003467705 3 6 0.036895365 0.011265291 -0.017918430 4 1 -0.000633751 -0.001087344 -0.000687293 5 1 0.001893335 0.000606323 -0.001447435 6 6 0.036944403 -0.011196754 -0.017934551 7 1 -0.000637254 0.001086849 -0.000686988 8 1 0.001896684 -0.000603008 -0.001449455 9 6 0.002807919 -0.001057704 -0.002375880 10 1 -0.001782599 0.000981148 0.003466397 11 6 -0.038656775 0.007724560 0.018718647 12 1 -0.000268448 -0.001497040 0.000641699 13 1 -0.000284327 -0.001371326 -0.000378311 14 6 -0.038629856 -0.007790175 0.018693356 15 1 -0.000289248 0.001368818 -0.000378517 16 1 -0.000270523 0.001500624 0.000639456 ------------------------------------------------------------------- Cartesian Forces: Max 0.038656775 RMS 0.012512807 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813465 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13527 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240046 -0.671930 -0.305222 2 1 0 -1.920829 -1.277788 -0.888627 3 6 0 -0.128699 -1.347148 0.437703 4 1 0 -0.160485 -1.107164 1.516909 5 1 0 -0.157620 -2.441223 0.349792 6 6 0 -0.131699 1.346868 0.437761 7 1 0 -0.162724 1.106687 1.516938 8 1 0 -0.162995 2.440880 0.349962 9 6 0 -1.241623 0.669272 -0.305098 10 1 0 -1.923854 1.273650 -0.888344 11 6 0 1.266823 0.773065 -0.154928 12 1 0 1.387761 1.173330 -1.173085 13 1 0 2.083548 1.180108 0.458254 14 6 0 1.268648 -0.770341 -0.154594 15 1 0 2.086092 -1.175159 0.459116 16 1 0 1.391007 -1.170777 -1.172519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082077 0.000000 3 C 1.497648 2.230626 0.000000 4 H 2.162184 2.985720 1.106023 0.000000 5 H 2.175106 2.448707 1.097983 1.772536 0.000000 6 C 2.419918 3.442254 2.694017 2.680981 3.789201 7 H 2.764845 3.816202 2.680897 2.213852 3.734959 8 H 3.358405 4.295646 3.789199 3.735021 4.882106 9 C 1.341202 2.143098 2.419979 2.764831 3.358440 10 H 2.143107 2.551441 3.442320 3.816148 4.295677 11 C 2.897411 3.860756 2.606529 2.892664 3.551820 12 H 3.326191 4.127429 3.353669 3.851466 4.215727 13 H 3.880621 4.887778 3.358791 3.374618 4.260122 14 C 2.515138 3.311959 1.623607 2.224813 2.253995 15 H 3.449731 4.228754 2.221561 2.484081 2.578588 16 H 2.814871 3.325704 2.221132 3.105511 2.515891 6 7 8 9 10 6 C 0.000000 7 H 1.106016 0.000000 8 H 1.097975 1.772542 0.000000 9 C 1.497634 2.162214 2.175118 0.000000 10 H 2.230635 2.985772 2.448765 1.082076 0.000000 11 C 1.623697 2.224869 2.254084 2.515079 3.311933 12 H 2.221194 3.105587 2.516187 2.814452 3.325347 13 H 2.221609 2.484340 2.578416 3.449699 4.228634 14 C 2.606613 2.892418 3.551917 2.897688 3.861134 15 H 3.358522 3.373867 4.259817 3.880674 4.887942 16 H 3.354128 3.851506 4.216270 3.327002 4.128472 11 12 13 14 15 11 C 0.000000 12 H 1.100674 0.000000 13 H 1.099416 1.773537 0.000000 14 C 1.543408 2.197583 2.200885 0.000000 15 H 2.200870 2.944002 2.355268 1.099423 0.000000 16 H 2.197598 2.344109 2.943754 1.100678 1.773526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457159 4.4638203 2.6832335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264178898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826158957540E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002820878 0.000633322 -0.001529877 2 1 -0.001534649 -0.000787396 0.003166245 3 6 0.027128667 0.007452245 -0.014591463 4 1 -0.000382167 -0.001042425 -0.000655679 5 1 0.001632027 0.000381302 -0.001419205 6 6 0.027168626 -0.007404356 -0.014605119 7 1 -0.000385029 0.001042276 -0.000655670 8 1 0.001634426 -0.000378452 -0.001420850 9 6 0.002831260 -0.000634813 -0.001535217 10 1 -0.001534271 0.000782971 0.003165107 11 6 -0.028987613 0.004352977 0.014650440 12 1 -0.000326532 -0.001293784 0.000546075 13 1 -0.000382281 -0.001129898 -0.000143618 14 6 -0.028968711 -0.004398591 0.014628857 15 1 -0.000385976 0.001127783 -0.000144117 16 1 -0.000328653 0.001296838 0.000544090 ------------------------------------------------------------------- Cartesian Forces: Max 0.028987613 RMS 0.009381471 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625154 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39649 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238167 -0.671570 -0.305925 2 1 0 -1.933052 -1.283661 -0.864521 3 6 0 -0.113392 -1.343471 0.428797 4 1 0 -0.162966 -1.115813 1.512259 5 1 0 -0.145547 -2.439120 0.338081 6 6 0 -0.116368 1.343217 0.428847 7 1 0 -0.165226 1.115335 1.512289 8 1 0 -0.150906 2.438797 0.338239 9 6 0 -1.239736 0.668911 -0.305805 10 1 0 -1.936072 1.279489 -0.864246 11 6 0 1.250288 0.775004 -0.146262 12 1 0 1.385340 1.163833 -1.169379 13 1 0 2.080629 1.172141 0.458207 14 6 0 1.252123 -0.772305 -0.145942 15 1 0 2.083146 -1.167206 0.459064 16 1 0 1.388569 -1.161257 -1.168828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081457 0.000000 3 C 1.502128 2.233251 0.000000 4 H 2.158519 2.968242 1.108231 0.000000 5 H 2.175499 2.444690 1.099868 1.769220 0.000000 6 C 2.420267 3.445814 2.686690 2.687524 3.783539 7 H 2.765887 3.811773 2.687446 2.231149 3.743434 8 H 3.357301 4.298764 3.783538 3.743491 4.877920 9 C 1.340482 2.146017 2.420325 2.765869 3.357334 10 H 2.146025 2.563152 3.445873 3.811713 4.298793 11 C 2.882790 3.858452 2.584231 2.884990 3.537448 12 H 3.316180 4.134597 3.329705 3.845155 4.194916 13 H 3.872670 4.887761 3.338097 3.373348 4.243995 14 C 2.497456 3.305023 1.587824 2.206831 2.228460 15 H 3.444123 4.230282 2.203806 2.481306 2.568944 16 H 2.807870 3.337776 2.200339 3.097992 2.501444 6 7 8 9 10 6 C 0.000000 7 H 1.108225 0.000000 8 H 1.099863 1.769223 0.000000 9 C 1.502118 2.158548 2.175510 0.000000 10 H 2.233265 2.968292 2.444746 1.081455 0.000000 11 C 1.587881 2.206875 2.228519 2.497385 3.304980 12 H 2.200371 3.098056 2.501699 2.807443 3.337403 13 H 2.203843 2.481568 2.568766 3.444093 4.230164 14 C 2.584295 2.884751 3.537527 2.883057 3.858808 15 H 3.337814 3.372604 4.243684 3.872712 4.887901 16 H 3.330134 3.845196 4.195429 3.316973 4.135607 11 12 13 14 15 11 C 0.000000 12 H 1.102812 0.000000 13 H 1.101166 1.769896 0.000000 14 C 1.547310 2.194037 2.198246 0.000000 15 H 2.198239 2.927884 2.339349 1.101171 0.000000 16 H 2.194053 2.325092 2.927615 1.102813 1.769888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737438 4.5251892 2.7019222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8574347383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000334 0.000000 0.000500 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400399058310E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002303549 0.000273926 -0.000578071 2 1 -0.001214031 -0.000490124 0.002651483 3 6 0.015864328 0.002853648 -0.010327522 4 1 -0.000227268 -0.001029865 -0.000537988 5 1 0.001221205 0.000112398 -0.001343517 6 6 0.015888885 -0.002827726 -0.010336429 7 1 -0.000229645 0.001029786 -0.000538124 8 1 0.001222411 -0.000110239 -0.001344666 9 6 0.002313961 -0.000276312 -0.000583204 10 1 -0.001213133 0.000486726 0.002650443 11 6 -0.017383466 0.001115580 0.009689476 12 1 -0.000231497 -0.000991995 0.000393671 13 1 -0.000351515 -0.000802383 0.000069369 14 6 -0.017376243 -0.001138998 0.009674257 15 1 -0.000353997 0.000800967 0.000068670 16 1 -0.000233545 0.000994611 0.000392151 ------------------------------------------------------------------- Cartesian Forces: Max 0.017383466 RMS 0.005719551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005012175 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65743 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235928 -0.671301 -0.305742 2 1 0 -1.950406 -1.289274 -0.831630 3 6 0 -0.100322 -1.343025 0.418384 4 1 0 -0.165904 -1.131915 1.506292 5 1 0 -0.131383 -2.439645 0.318120 6 6 0 -0.103279 1.342792 0.418426 7 1 0 -0.168199 1.131433 1.506321 8 1 0 -0.136735 2.439347 0.318266 9 6 0 -1.237483 0.668637 -0.305628 10 1 0 -1.953409 1.285053 -0.831371 11 6 0 1.235917 0.774986 -0.137201 12 1 0 1.383973 1.152377 -1.165145 13 1 0 2.076776 1.163562 0.461131 14 6 0 1.237754 -0.772302 -0.136895 15 1 0 2.079264 -1.158640 0.461976 16 1 0 1.387174 -1.149764 -1.164613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 C 1.505049 2.233436 0.000000 4 H 2.154201 2.945351 1.110141 0.000000 5 H 2.176296 2.440108 1.101631 1.767230 0.000000 6 C 2.421545 3.449970 2.685819 2.703988 3.783871 7 H 2.770103 3.808163 2.703916 2.263350 3.763745 8 H 3.357639 4.302823 3.783873 3.763797 4.878995 9 C 1.339939 2.149035 2.421594 2.770077 3.357668 10 H 2.149043 2.574329 3.450017 3.808094 4.302846 11 C 2.868827 3.859541 2.565186 2.881396 3.522879 12 H 3.305791 4.146200 3.307223 3.841443 4.171211 13 H 3.863783 4.889359 3.320326 3.375084 4.228418 14 C 2.481494 3.303677 1.557082 2.190808 2.204905 15 H 3.437643 4.234233 2.187806 2.476306 2.559029 16 H 2.801294 3.357050 2.180796 3.089677 2.483607 6 7 8 9 10 6 C 0.000000 7 H 1.110137 0.000000 8 H 1.101628 1.767231 0.000000 9 C 1.505044 2.154231 2.176306 0.000000 10 H 2.233452 2.945400 2.440157 1.081168 0.000000 11 C 1.557104 2.190836 2.204932 2.481408 3.303610 12 H 2.180797 3.089726 2.483819 2.800859 3.356655 13 H 2.187828 2.476564 2.558842 3.437614 4.234113 14 C 2.565224 2.881158 3.522936 2.869072 3.859861 15 H 3.320024 3.374343 4.228099 3.863803 4.889462 16 H 3.307612 3.841476 4.171684 3.306549 4.147153 11 12 13 14 15 11 C 0.000000 12 H 1.104994 0.000000 13 H 1.102741 1.767731 0.000000 14 C 1.547288 2.187022 2.192980 0.000000 15 H 2.192979 2.910627 2.322204 1.102744 0.000000 16 H 2.187033 2.302143 2.910339 1.104993 1.767727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973128 4.5841100 2.7155777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1560925601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165594727818E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900803 -0.000048061 0.000586610 2 1 -0.000732472 -0.000039082 0.001786978 3 6 0.004778076 -0.001778021 -0.005696873 4 1 -0.000157407 -0.001036634 -0.000374823 5 1 0.000624127 -0.000131527 -0.001187412 6 6 0.004782256 0.001784634 -0.005699234 7 1 -0.000159571 0.001036359 -0.000374933 8 1 0.000623989 0.000132715 -0.001187871 9 6 0.000909992 0.000043517 0.000581894 10 1 -0.000730973 0.000037131 0.001785871 11 6 -0.005267423 -0.000925252 0.004429853 12 1 0.000045701 -0.000539848 0.000228988 13 1 -0.000193532 -0.000369087 0.000235190 14 6 -0.005272652 0.000922704 0.004423104 15 1 -0.000194859 0.000368493 0.000234457 16 1 0.000043946 0.000541960 0.000228202 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699234 RMS 0.002191234 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014466247 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91535 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235690 -0.671179 -0.301983 2 1 0 -1.973220 -1.289594 -0.795040 3 6 0 -0.094787 -1.351097 0.406021 4 1 0 -0.170038 -1.165605 1.498685 5 1 0 -0.120297 -2.446637 0.281336 6 6 0 -0.097750 1.350870 0.406060 7 1 0 -0.172404 1.165109 1.498716 8 1 0 -0.125670 2.446361 0.281478 9 6 0 -1.237223 0.668501 -0.301882 10 1 0 -1.976177 1.285311 -0.794814 11 6 0 1.231140 0.773246 -0.129230 12 1 0 1.391464 1.142881 -1.159639 13 1 0 2.073348 1.157960 0.471160 14 6 0 1.232960 -0.770553 -0.128935 15 1 0 2.075805 -1.153050 0.471981 16 1 0 1.394618 -1.140208 -1.159125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081431 0.000000 3 C 1.505064 2.230435 0.000000 4 H 2.149994 2.920276 1.110849 0.000000 5 H 2.176375 2.435293 1.102907 1.767896 0.000000 6 C 2.425884 3.454284 2.701968 2.744394 3.799621 7 H 2.782993 3.811800 2.744321 2.330715 3.811750 8 H 3.360301 4.304612 3.799625 3.811805 4.893000 9 C 1.339681 2.149193 2.425915 2.782961 3.360320 10 H 2.149199 2.574906 3.454312 3.811727 4.304627 11 C 2.863819 3.868661 2.560743 2.893535 3.516047 12 H 3.305801 4.167849 3.298508 3.851503 4.152887 13 H 3.859174 4.895763 3.316687 3.389327 4.223888 14 C 2.476702 3.315523 1.544707 2.184861 2.192916 15 H 3.434708 4.244831 2.180606 2.469431 2.555891 16 H 2.805922 3.390753 2.170825 3.084274 2.465086 6 7 8 9 10 6 C 0.000000 7 H 1.110845 0.000000 8 H 1.102906 1.767896 0.000000 9 C 1.505062 2.150026 2.176383 0.000000 10 H 2.230445 2.920329 2.435326 1.081428 0.000000 11 C 1.544712 2.184880 2.192928 2.476611 3.315433 12 H 2.170813 3.084319 2.465273 2.805491 3.390337 13 H 2.180622 2.469680 2.555707 3.434683 4.244709 14 C 2.560751 2.893283 3.516085 2.864018 3.868919 15 H 3.316368 3.388582 4.223570 3.859154 4.895807 16 H 3.298854 3.851515 4.153323 3.306491 4.168707 11 12 13 14 15 11 C 0.000000 12 H 1.106380 0.000000 13 H 1.103533 1.767681 0.000000 14 C 1.543800 2.179152 2.187585 0.000000 15 H 2.187585 2.898587 2.311011 1.103536 0.000000 16 H 2.179155 2.283092 2.898290 1.106377 1.767679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963413 4.6134753 2.7083743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165425737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588084866280E-03 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622773 -0.000149775 0.001532918 2 1 -0.000260593 0.000239687 0.000836785 3 6 0.000442118 -0.003138039 -0.003416809 4 1 -0.000067776 -0.000933061 -0.000337030 5 1 0.000155193 -0.000055078 -0.000940573 6 6 0.000437201 0.003138203 -0.003416836 7 1 -0.000069868 0.000932689 -0.000337030 8 1 0.000154785 0.000055483 -0.000940500 9 6 -0.000617125 0.000144202 0.001528974 10 1 -0.000259368 -0.000240214 0.000835588 11 6 0.000131085 -0.000304884 0.001846206 12 1 0.000302403 -0.000149096 0.000178160 13 1 -0.000075681 -0.000070565 0.000304690 14 6 0.000125408 0.000309541 0.001843577 15 1 -0.000076247 0.000070278 0.000304052 16 1 0.000301238 0.000150630 0.000177827 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416836 RMS 0.001135658 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 = 0.000000297 at pt 82 Maximum DWI gradient std dev = 0.029661720 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16570 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238506 -0.671071 -0.295370 2 1 0 -1.990805 -1.285673 -0.770919 3 6 0 -0.093557 -1.361898 0.393581 4 1 0 -0.172145 -1.203989 1.490322 5 1 0 -0.115906 -2.454606 0.240655 6 6 0 -0.096539 1.361672 0.393620 7 1 0 -0.174599 1.203478 1.490353 8 1 0 -0.121309 2.454342 0.240804 9 6 0 -1.240023 0.668376 -0.295284 10 1 0 -1.993717 1.281342 -0.770731 11 6 0 1.232955 0.772751 -0.123087 12 1 0 1.407243 1.138972 -1.152896 13 1 0 2.070339 1.155801 0.485757 14 6 0 1.234758 -0.770042 -0.122802 15 1 0 2.072776 -1.150904 0.486548 16 1 0 1.410353 -1.136233 -1.152396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081590 0.000000 3 C 1.504262 2.227425 0.000000 4 H 2.147050 2.902999 1.110833 0.000000 5 H 2.174524 2.430007 1.103584 1.768862 0.000000 6 C 2.431222 3.457287 2.723572 2.791252 3.819392 7 H 2.799042 3.822019 2.791169 2.407468 3.866105 8 H 3.362115 4.301896 3.819397 3.866170 4.908951 9 C 1.339448 2.146674 2.431241 2.799018 3.362126 10 H 2.146678 2.567017 3.457304 3.821957 4.301905 11 C 2.867477 3.879359 2.565795 2.912884 3.516756 12 H 3.318372 4.191842 3.301264 3.869177 4.144366 13 H 3.859544 4.902339 3.321107 3.406831 4.227858 14 C 2.481252 3.330193 1.543167 2.183999 2.189555 15 H 3.436019 4.255828 2.178568 2.459685 2.559381 16 H 2.822645 3.425746 2.168575 3.081047 2.451157 6 7 8 9 10 6 C 0.000000 7 H 1.110829 0.000000 8 H 1.103582 1.768862 0.000000 9 C 1.504262 2.147082 2.174531 0.000000 10 H 2.227432 2.903060 2.430030 1.081588 0.000000 11 C 1.543168 2.184014 2.189565 2.481162 3.330093 12 H 2.168563 3.081095 2.451340 2.822229 3.425324 13 H 2.178585 2.459926 2.559206 3.436002 4.255711 14 C 2.565784 2.912616 3.516785 2.867636 3.879567 15 H 3.320782 3.406087 4.227552 3.859491 4.902339 16 H 3.301578 3.869165 4.144782 3.318998 4.192616 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 H 1.103916 1.767813 0.000000 14 C 1.542794 2.176047 2.185729 0.000000 15 H 2.185727 2.893828 2.306706 1.103918 0.000000 16 H 2.176044 2.275207 2.893535 1.106795 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809717 4.6164827 2.6887202 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095232761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137857710456E-03 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772327 -0.000065440 0.001579566 2 1 -0.000217693 0.000129296 0.000457529 3 6 0.000194727 -0.002408613 -0.002750009 4 1 -0.000012892 -0.000741993 -0.000326819 5 1 0.000065677 0.000061911 -0.000736940 6 6 0.000190145 0.002408606 -0.002750457 7 1 -0.000014696 0.000741729 -0.000326723 8 1 0.000065630 -0.000061604 -0.000736845 9 6 -0.000769349 0.000061617 0.001576394 10 1 -0.000217065 -0.000129749 0.000456684 11 6 0.000517118 0.000003708 0.001323486 12 1 0.000315995 -0.000064220 0.000180809 13 1 -0.000087108 -0.000042791 0.000276023 14 6 0.000514023 -0.000000284 0.001321369 15 1 -0.000087376 0.000042423 0.000275463 16 1 0.000315191 0.000065402 0.000180470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750457 RMS 0.000917616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025172227 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42632 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242331 -0.670927 -0.287918 2 1 0 -2.007056 -1.281806 -0.749368 3 6 0 -0.092561 -1.372167 0.380539 4 1 0 -0.173132 -1.242535 1.480861 5 1 0 -0.112634 -2.461109 0.199054 6 6 0 -0.095564 1.371942 0.380576 7 1 0 -0.175679 1.242010 1.480891 8 1 0 -0.118060 2.460855 0.199208 9 6 0 -1.243836 0.668217 -0.287847 10 1 0 -2.009934 1.277430 -0.749216 11 6 0 1.235714 0.772563 -0.117051 12 1 0 1.425907 1.136430 -1.145117 13 1 0 2.066659 1.153748 0.502385 14 6 0 1.237505 -0.769840 -0.116776 15 1 0 2.069079 -1.148869 0.503143 16 1 0 1.428978 -1.133625 -1.144631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082087 0.000000 3 C 1.503511 2.224893 0.000000 4 H 2.144412 2.887687 1.110857 0.000000 5 H 2.172121 2.424685 1.104145 1.769636 0.000000 6 C 2.436241 3.460195 2.744110 2.837628 3.837385 7 H 2.815272 3.833750 2.837535 2.484546 3.919206 8 H 3.362935 4.298326 3.837393 3.919281 4.921967 9 C 1.339144 2.144317 2.436255 2.815263 3.362941 10 H 2.144319 2.559238 3.460207 3.833707 4.298330 11 C 2.872902 3.890477 2.571338 2.932369 3.517755 12 H 3.334790 4.217786 3.305515 3.887436 4.137172 13 H 3.860496 4.908560 3.325255 3.422901 4.231846 14 C 2.487701 3.345064 1.542463 2.183066 2.187010 15 H 3.437970 4.266301 2.176598 2.447900 2.564042 16 H 2.843226 3.461866 2.167516 3.077633 2.438087 6 7 8 9 10 6 C 0.000000 7 H 1.110853 0.000000 8 H 1.104143 1.769637 0.000000 9 C 1.503511 2.144442 2.172129 0.000000 10 H 2.224899 2.887754 2.424703 1.082086 0.000000 11 C 1.542461 2.183078 2.187019 2.487615 3.344960 12 H 2.167505 3.077685 2.438267 2.842827 3.461448 13 H 2.176615 2.448130 2.563872 3.437962 4.266194 14 C 2.571315 2.932093 3.517782 2.873034 3.890650 15 H 3.324934 3.422167 4.231555 3.860423 4.908531 16 H 3.305805 3.887406 4.137573 3.335363 4.218489 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.104297 1.767802 0.000000 14 C 1.542405 2.174131 2.184273 0.000000 15 H 2.184270 2.890159 2.302618 1.104299 0.000000 16 H 2.174126 2.270057 2.889874 1.107017 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664791 4.6144385 2.6679570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858194643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715391627608E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645665 -0.000061328 0.001281395 2 1 -0.000156414 0.000088153 0.000345005 3 6 0.000137850 -0.001726723 -0.002148402 4 1 0.000000779 -0.000566637 -0.000315013 5 1 0.000045092 0.000124247 -0.000555426 6 6 0.000134193 0.001726848 -0.002148908 7 1 -0.000000667 0.000566507 -0.000314910 8 1 0.000045281 -0.000123980 -0.000555405 9 6 -0.000644243 0.000058841 0.001279133 10 1 -0.000156087 -0.000088472 0.000344449 11 6 0.000456003 0.000028367 0.001009754 12 1 0.000256224 -0.000045937 0.000171479 13 1 -0.000091050 -0.000038371 0.000214057 14 6 0.000454203 -0.000026284 0.001008026 15 1 -0.000091142 0.000037978 0.000213621 16 1 0.000255642 0.000046793 0.000171143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148908 RMS 0.000705663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033008257 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68759 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246404 -0.670772 -0.280285 2 1 0 -2.022970 -1.278272 -0.727456 3 6 0 -0.091567 -1.381764 0.367237 4 1 0 -0.173856 -1.280614 1.470483 5 1 0 -0.109521 -2.466173 0.157418 6 6 0 -0.094592 1.381541 0.367270 7 1 0 -0.176499 1.280080 1.470513 8 1 0 -0.114965 2.465929 0.157574 9 6 0 -1.247901 0.668049 -0.280226 10 1 0 -2.025824 1.273855 -0.727333 11 6 0 1.238665 0.772371 -0.110987 12 1 0 1.445327 1.134230 -1.136762 13 1 0 2.062516 1.151693 0.519625 14 6 0 1.240445 -0.769637 -0.110723 15 1 0 2.064924 -1.146834 0.520346 16 1 0 1.448360 -1.131361 -1.136290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.502811 2.222472 0.000000 4 H 2.141835 2.872310 1.110925 0.000000 5 H 2.169689 2.419793 1.104667 1.770262 0.000000 6 C 2.440898 3.462900 2.763307 2.882782 3.853461 7 H 2.831221 3.845217 2.882680 2.560696 3.970280 8 H 3.363148 4.294509 3.853472 3.970364 4.932105 9 C 1.338821 2.142175 2.440911 2.831226 3.363151 10 H 2.142177 2.552129 3.462910 3.845192 4.294510 11 C 2.878695 3.901722 2.576531 2.951442 3.518211 12 H 3.352163 4.244618 3.309726 3.905247 4.129813 13 H 3.861371 4.914381 3.328919 3.438257 4.235315 14 C 2.494583 3.359903 1.541883 2.182099 2.184615 15 H 3.439846 4.276116 2.174647 2.435733 2.569160 16 H 2.864723 3.498408 2.166719 3.073943 2.425365 6 7 8 9 10 6 C 0.000000 7 H 1.110922 0.000000 8 H 1.104665 1.770263 0.000000 9 C 1.502812 2.141862 2.169697 0.000000 10 H 2.222478 2.872381 2.419810 1.082622 0.000000 11 C 1.541879 2.182108 2.184623 2.494500 3.359800 12 H 2.166709 3.073999 2.425539 2.864341 3.498002 13 H 2.174663 2.435952 2.568993 3.439845 4.276021 14 C 2.576503 2.951165 3.518240 2.878808 3.901869 15 H 3.328607 3.437544 4.235042 3.861285 4.914333 16 H 3.309995 3.905206 4.130201 3.352691 4.245264 11 12 13 14 15 11 C 0.000000 12 H 1.107189 0.000000 13 H 1.104666 1.767723 0.000000 14 C 1.542009 2.172428 2.182807 0.000000 15 H 2.182804 2.886722 2.298529 1.104668 0.000000 16 H 2.172421 2.265593 2.886447 1.107186 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537205 4.6108836 2.6477858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652394685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115104361311E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468812 -0.000069002 0.000959554 2 1 -0.000090896 0.000069814 0.000268719 3 6 0.000092678 -0.001209274 -0.001582405 4 1 0.000005968 -0.000418150 -0.000293933 5 1 0.000031276 0.000160823 -0.000395087 6 6 0.000089997 0.001209462 -0.001582826 7 1 0.000004885 0.000418126 -0.000293862 8 1 0.000031600 -0.000160638 -0.000395121 9 6 -0.000468225 0.000067389 0.000958144 10 1 -0.000090723 -0.000069982 0.000268375 11 6 0.000331075 0.000039604 0.000744771 12 1 0.000185489 -0.000036112 0.000150607 13 1 -0.000084732 -0.000031287 0.000149790 14 6 0.000330063 -0.000038384 0.000743477 15 1 -0.000084725 0.000030924 0.000149494 16 1 0.000185082 0.000036686 0.000150303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582826 RMS 0.000516475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045021826 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94890 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250440 -0.670613 -0.272560 2 1 0 -2.038431 -1.274953 -0.705062 3 6 0 -0.090580 -1.390937 0.353793 4 1 0 -0.174484 -1.318656 1.459284 5 1 0 -0.106509 -2.470038 0.115681 6 6 0 -0.093627 1.390717 0.353823 7 1 0 -0.177223 1.318118 1.459314 8 1 0 -0.111967 2.469805 0.115836 9 6 0 -1.251932 0.667878 -0.272512 10 1 0 -2.041266 1.270496 -0.704962 11 6 0 1.241573 0.772177 -0.104882 12 1 0 1.464831 1.132150 -1.128010 13 1 0 2.057985 1.149688 0.537005 14 6 0 1.243345 -0.769435 -0.104629 15 1 0 2.060383 -1.144851 0.537692 16 1 0 1.467829 -1.129219 -1.127553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 C 1.502152 2.220078 0.000000 4 H 2.139375 2.856676 1.111024 0.000000 5 H 2.167312 2.415403 1.105174 1.770755 0.000000 6 C 2.445333 3.465443 2.781655 2.927333 3.868114 7 H 2.847145 3.856505 2.927227 2.636775 4.020009 8 H 3.362916 4.290495 3.868128 4.020099 4.939846 9 C 1.338492 2.140157 2.445346 2.847161 3.362916 10 H 2.140159 2.545451 3.465453 3.856494 4.290494 11 C 2.884422 3.912720 2.581487 2.970423 3.518228 12 H 3.369636 4.271519 3.313761 3.922741 4.122091 13 H 3.861939 4.919577 3.332368 3.453583 4.238509 14 C 2.501386 3.374333 1.541354 2.181217 2.182360 15 H 3.441361 4.285048 2.172791 2.423669 2.574808 16 H 2.886229 3.534628 2.165992 3.069984 2.412875 6 7 8 9 10 6 C 0.000000 7 H 1.111021 0.000000 8 H 1.105173 1.770756 0.000000 9 C 1.502153 2.139400 2.167320 0.000000 10 H 2.220085 2.856749 2.415419 1.083148 0.000000 11 C 1.541350 2.181225 2.182367 2.501309 3.374233 12 H 2.165982 3.070044 2.413041 2.885867 3.534236 13 H 2.172806 2.423877 2.574642 3.441368 4.284966 14 C 2.581458 2.970152 3.518259 2.884521 3.912849 15 H 3.332067 3.452895 4.238256 3.861846 4.919514 16 H 3.314015 3.922695 4.122469 3.370127 4.272115 11 12 13 14 15 11 C 0.000000 12 H 1.107346 0.000000 13 H 1.105017 1.767602 0.000000 14 C 1.541613 2.170804 2.181367 0.000000 15 H 2.181364 2.883398 2.294541 1.105018 0.000000 16 H 2.170796 2.261371 2.883133 1.107345 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416888 4.6071141 2.6284055 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491420132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146036225300E-02 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290486 -0.000077806 0.000666705 2 1 -0.000031770 0.000056925 0.000197150 3 6 0.000050741 -0.000808220 -0.001062258 4 1 0.000009844 -0.000290499 -0.000272711 5 1 0.000019563 0.000186946 -0.000253161 6 6 0.000048951 0.000808373 -0.001062547 7 1 0.000009094 0.000290537 -0.000272682 8 1 0.000019975 -0.000186851 -0.000253211 9 6 -0.000290332 0.000076834 0.000665956 10 1 -0.000031674 -0.000056961 0.000196954 11 6 0.000200182 0.000050812 0.000508001 12 1 0.000118195 -0.000028577 0.000126730 13 1 -0.000074967 -0.000024505 0.000090798 14 6 0.000199668 -0.000050127 0.000507167 15 1 -0.000074912 0.000024201 0.000090632 16 1 0.000117929 0.000028918 0.000126476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062547 RMS 0.000351520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066008518 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21022 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254288 -0.670454 -0.264748 2 1 0 -2.053230 -1.271762 -0.682416 3 6 0 -0.089612 -1.399861 0.340273 4 1 0 -0.175034 -1.356994 1.447290 5 1 0 -0.103610 -2.472834 0.073743 6 6 0 -0.092680 1.399644 0.340300 7 1 0 -0.177868 1.356455 1.447320 8 1 0 -0.109078 2.472612 0.073894 9 6 0 -1.255777 0.667708 -0.264708 10 1 0 -2.056052 1.267267 -0.682334 11 6 0 1.244309 0.771995 -0.098750 12 1 0 1.484121 1.130119 -1.118948 13 1 0 2.053072 1.147726 0.554333 14 6 0 1.246074 -0.769245 -0.098506 15 1 0 2.055462 -1.142913 0.554989 16 1 0 1.487087 -1.127131 -1.118503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.501519 2.217679 0.000000 4 H 2.137102 2.840869 1.111135 0.000000 5 H 2.164997 2.411508 1.105669 1.771111 0.000000 6 C 2.449638 3.467869 2.799507 2.971744 3.881657 7 H 2.863253 3.867853 2.971636 2.713450 4.068867 8 H 3.362298 4.286265 3.881673 4.068962 4.945449 9 C 1.338163 2.138213 2.449650 2.863278 3.362297 10 H 2.138216 2.539031 3.467879 3.867852 4.286261 11 C 2.889845 3.923184 2.586319 2.989543 3.517890 12 H 3.386828 4.297958 3.317644 3.940064 4.113960 13 H 3.862035 4.923941 3.335734 3.469215 4.241545 14 C 2.507829 3.388050 1.540863 2.180477 2.180259 15 H 3.442330 4.292916 2.171052 2.411876 2.581062 16 H 2.907334 3.570006 2.165269 3.065743 2.400559 6 7 8 9 10 6 C 0.000000 7 H 1.111133 0.000000 8 H 1.105668 1.771112 0.000000 9 C 1.501519 2.137124 2.165005 0.000000 10 H 2.217687 2.840943 2.411523 1.083662 0.000000 11 C 1.540859 2.180485 2.180266 2.507757 3.387956 12 H 2.165259 3.065806 2.400716 2.906989 3.569630 13 H 2.171066 2.412072 2.580898 3.442344 4.292847 14 C 2.586290 2.989279 3.517925 2.889933 3.923299 15 H 3.335446 3.468553 4.241309 3.861937 4.923869 16 H 3.317885 3.940016 4.114329 3.387288 4.298514 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.105346 1.767452 0.000000 14 C 1.541241 2.169229 2.179960 0.000000 15 H 2.179958 2.880134 2.290640 1.105348 0.000000 16 H 2.169221 2.257253 2.879878 1.107503 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296645 4.6038784 2.6098749 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376964550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165848008618E-02 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135074 -0.000085870 0.000406076 2 1 0.000016704 0.000045947 0.000131051 3 6 0.000014247 -0.000482664 -0.000597395 4 1 0.000013173 -0.000177252 -0.000252969 5 1 0.000009691 0.000206415 -0.000126946 6 6 0.000013226 0.000482721 -0.000597529 7 1 0.000012718 0.000177310 -0.000252967 8 1 0.000010160 -0.000206386 -0.000126986 9 6 -0.000135134 0.000085399 0.000405748 10 1 0.000016763 -0.000045878 0.000130956 11 6 0.000086799 0.000060743 0.000298675 12 1 0.000058823 -0.000022224 0.000102942 13 1 -0.000063737 -0.000018564 0.000039177 14 6 0.000086633 -0.000060407 0.000298287 15 1 -0.000063668 0.000018334 0.000039127 16 1 0.000058678 0.000022376 0.000102753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597529 RMS 0.000211659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109140265 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47155 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257899 -0.670296 -0.256849 2 1 0 -2.067311 -1.268668 -0.659622 3 6 0 -0.088667 -1.408591 0.326698 4 1 0 -0.175500 -1.395704 1.434473 5 1 0 -0.100834 -2.474580 0.031592 6 6 0 -0.091756 1.408376 0.326723 7 1 0 -0.178427 1.395162 1.434504 8 1 0 -0.106309 2.474369 0.031742 9 6 0 -1.259385 0.667541 -0.256814 10 1 0 -2.070121 1.264139 -0.659551 11 6 0 1.246830 0.771830 -0.092595 12 1 0 1.503100 1.128119 -1.109605 13 1 0 2.047781 1.145803 0.571554 14 6 0 1.248590 -0.769075 -0.092357 15 1 0 2.050161 -1.141008 0.572192 16 1 0 1.506046 -1.125080 -1.109164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500903 2.215274 0.000000 4 H 2.135035 2.824946 1.111247 0.000000 5 H 2.162738 2.408118 1.106151 1.771334 0.000000 6 C 2.453839 3.470196 2.816968 3.016121 3.894167 7 H 2.879593 3.879335 3.016011 2.790867 4.116927 8 H 3.361304 4.281803 3.894186 4.117026 4.948952 9 C 1.337838 2.136329 2.453852 2.879624 3.361301 10 H 2.136331 2.532808 3.470206 3.879341 4.281797 11 C 2.894888 3.933025 2.591061 3.008848 3.517215 12 H 3.403616 4.323761 3.321383 3.957235 4.105408 13 H 3.861605 4.927418 3.339056 3.485235 4.244441 14 C 2.513823 3.400968 1.540404 2.179886 2.178315 15 H 3.442694 4.299679 2.169436 2.400409 2.587942 16 H 2.927911 3.604385 2.164530 3.061196 2.388418 6 7 8 9 10 6 C 0.000000 7 H 1.111245 0.000000 8 H 1.106149 1.771336 0.000000 9 C 1.500904 2.135056 2.162747 0.000000 10 H 2.215282 2.825021 2.408132 1.084167 0.000000 11 C 1.540399 2.179893 2.178321 2.513754 3.400878 12 H 2.164520 3.061264 2.388568 2.927577 3.604020 13 H 2.169448 2.400597 2.587777 3.442714 4.299621 14 C 2.591032 3.008588 3.517254 2.894970 3.933130 15 H 3.338775 3.484587 4.244219 3.861502 4.927337 16 H 3.321618 3.957186 4.105775 3.404057 4.324291 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105655 1.767282 0.000000 14 C 1.540906 2.167697 2.178587 0.000000 15 H 2.178585 2.876917 2.286812 1.105656 0.000000 16 H 2.167689 2.253201 2.876665 1.107665 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174372 4.6014134 2.5922010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309690247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt4_irc.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175960489520E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011163 -0.000093044 0.000175802 2 1 0.000055085 0.000036520 0.000072284 3 6 -0.000016248 -0.000211635 -0.000190483 4 1 0.000015963 -0.000075298 -0.000233896 5 1 0.000001554 0.000219736 -0.000015171 6 6 -0.000016651 0.000211567 -0.000190473 7 1 0.000015765 0.000075350 -0.000233863 8 1 0.000002054 -0.000219709 -0.000015192 9 6 -0.000011345 0.000092956 0.000175752 10 1 0.000055127 -0.000036367 0.000072250 11 6 -0.000001467 0.000068634 0.000115876 12 1 0.000008422 -0.000016729 0.000080627 13 1 -0.000052060 -0.000013491 -0.000005001 14 6 -0.000001371 -0.000068579 0.000115910 15 1 -0.000052036 0.000013349 -0.000004980 16 1 0.000008371 0.000016738 0.000080558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233896 RMS 0.000105598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227899875 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73291 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73291 2 -0.11452 -5.47155 3 -0.11432 -5.21022 4 -0.11401 -4.94890 5 -0.11358 -4.68759 6 -0.11300 -4.42632 7 -0.11226 -4.16570 8 -0.11120 -3.91535 9 -0.10885 -3.65743 10 -0.10460 -3.39649 11 -0.09857 -3.13527 12 -0.09108 -2.87400 13 -0.08242 -2.61271 14 -0.07288 -2.35143 15 -0.06273 -2.09015 16 -0.05220 -1.82887 17 -0.04157 -1.56760 18 -0.03113 -1.30634 19 -0.02125 -1.04508 20 -0.01248 -0.78382 21 -0.00556 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26114 25 -0.00332 0.52230 26 -0.00628 0.78348 27 -0.00947 1.04468 28 -0.01265 1.30591 29 -0.01571 1.56717 30 -0.01858 1.82845 31 -0.02125 2.08974 32 -0.02369 2.35104 33 -0.02590 2.61235 34 -0.02788 2.87366 35 -0.02966 3.13497 36 -0.03123 3.39628 37 -0.03261 3.65758 38 -0.03382 3.91888 39 -0.03487 4.18018 40 -0.03578 4.44147 41 -0.03657 4.70277 42 -0.03725 4.96406 43 -0.03783 5.22535 44 -0.03832 5.48664 45 -0.03874 5.74793 46 -0.03910 6.00923 47 -0.03941 6.27052 48 -0.03967 6.53180 49 -0.03989 6.79307 50 -0.04008 7.05433 51 -0.04024 7.31556 52 -0.04037 7.57676 53 -0.04049 7.83792 54 -0.04060 8.09904 55 -0.04069 8.36014 56 -0.04078 8.62126 57 -0.04086 8.88241 58 -0.04094 9.14362 59 -0.04102 9.40484 60 -0.04109 9.66605 61 -0.04116 9.92720 62 -0.04123 10.18827 63 -0.04129 10.44928 64 -0.04135 10.71027 65 -0.04140 10.97131 66 -0.04144 11.23241 67 -0.04148 11.49355 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257899 -0.670296 -0.256849 2 1 0 -2.067311 -1.268668 -0.659622 3 6 0 -0.088667 -1.408591 0.326698 4 1 0 -0.175500 -1.395704 1.434473 5 1 0 -0.100834 -2.474580 0.031592 6 6 0 -0.091756 1.408376 0.326723 7 1 0 -0.178427 1.395162 1.434504 8 1 0 -0.106309 2.474369 0.031742 9 6 0 -1.259385 0.667541 -0.256814 10 1 0 -2.070121 1.264139 -0.659551 11 6 0 1.246830 0.771830 -0.092595 12 1 0 1.503100 1.128119 -1.109605 13 1 0 2.047781 1.145803 0.571554 14 6 0 1.248590 -0.769075 -0.092357 15 1 0 2.050161 -1.141008 0.572192 16 1 0 1.506046 -1.125080 -1.109164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500903 2.215274 0.000000 4 H 2.135035 2.824946 1.111247 0.000000 5 H 2.162738 2.408118 1.106151 1.771334 0.000000 6 C 2.453839 3.470196 2.816968 3.016121 3.894167 7 H 2.879593 3.879335 3.016011 2.790867 4.116927 8 H 3.361304 4.281803 3.894186 4.117026 4.948952 9 C 1.337838 2.136329 2.453852 2.879624 3.361301 10 H 2.136331 2.532808 3.470206 3.879341 4.281797 11 C 2.894888 3.933025 2.591061 3.008848 3.517215 12 H 3.403616 4.323761 3.321383 3.957235 4.105408 13 H 3.861605 4.927418 3.339056 3.485235 4.244441 14 C 2.513823 3.400968 1.540404 2.179886 2.178315 15 H 3.442694 4.299679 2.169436 2.400409 2.587942 16 H 2.927911 3.604385 2.164530 3.061196 2.388418 6 7 8 9 10 6 C 0.000000 7 H 1.111245 0.000000 8 H 1.106149 1.771336 0.000000 9 C 1.500904 2.135056 2.162747 0.000000 10 H 2.215282 2.825021 2.408132 1.084167 0.000000 11 C 1.540399 2.179893 2.178321 2.513754 3.400878 12 H 2.164520 3.061264 2.388568 2.927577 3.604020 13 H 2.169448 2.400597 2.587777 3.442714 4.299621 14 C 2.591032 3.008588 3.517254 2.894970 3.933130 15 H 3.338775 3.484587 4.244219 3.861502 4.927337 16 H 3.321618 3.957186 4.105775 3.404057 4.324291 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105655 1.767282 0.000000 14 C 1.540906 2.167697 2.178587 0.000000 15 H 2.178585 2.876917 2.286812 1.105656 0.000000 16 H 2.167689 2.253201 2.876665 1.107665 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174372 4.6014134 2.5922010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156306 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254888 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859089 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871403 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859087 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871404 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156311 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877755 0.000000 0.000000 0.000000 14 C 0.000000 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871630 Mulliken charges: 1 1 C -0.156306 2 H 0.134608 3 C -0.254888 4 H 0.140911 5 H 0.128597 6 C -0.254887 7 H 0.140913 8 H 0.128596 9 C -0.156311 10 H 0.134608 11 C -0.243537 12 H 0.128374 13 H 0.122245 14 C -0.243539 15 H 0.122246 16 H 0.128370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021699 3 C 0.014620 6 C 0.014623 9 C -0.021703 11 C 0.007083 14 C 0.007077 APT charges: 1 1 C -0.156306 2 H 0.134608 3 C -0.254888 4 H 0.140911 5 H 0.128597 6 C -0.254887 7 H 0.140913 8 H 0.128596 9 C -0.156311 10 H 0.134608 11 C -0.243537 12 H 0.128374 13 H 0.122245 14 C -0.243539 15 H 0.122246 16 H 0.128370 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021699 3 C 0.014620 6 C 0.014623 9 C -0.021703 11 C 0.007083 14 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0004 Z= 0.2494 Tot= 0.5167 N-N= 1.465309690247D+02 E-N=-2.511310267516D+02 KE=-2.116453291665D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.018 41.015 2.546 0.003 21.042 This type of calculation cannot be archived. LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:29:15 2017.