Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8620. 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 02-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # irc=calcall pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,44=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=1,44=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=1,44=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 -3.43653 0.2322 0. C -4.31696 -0.47263 -0.79485 C -4.3167 -1.88357 -0.79499 C -3.43604 -2.58829 -0.00029 H -3.12102 -0.13777 0.97056 H -3.32282 1.30258 -0.10903 H -4.90316 0.04468 -1.5539 H -4.90276 -2.40094 -1.55411 H -3.32216 -3.65865 -0.10953 H -3.12055 -2.21853 0.97036 C -1.60045 -0.48678 -0.7641 H -1.07299 0.06972 0.00045 H -1.76425 0.06515 -1.68178 C -1.60004 -1.86852 -0.76362 H -1.0725 -2.42411 0.00155 H -1.76329 -2.42124 -1.68092 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 = 10 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 -3.436532 0.232198 0.000000 2 6 0 -4.316962 -0.472634 -0.794845 3 6 0 -4.316700 -1.883567 -0.794987 4 6 0 -3.436036 -2.588291 -0.000285 5 1 0 -3.121022 -0.137772 0.970559 6 1 0 -3.322815 1.302582 -0.109027 7 1 0 -4.903163 0.044679 -1.553904 8 1 0 -4.902764 -2.400938 -1.554111 9 1 0 -3.322158 -3.658651 -0.109534 10 1 0 -3.120551 -2.218532 0.970357 11 6 0 -1.600449 -0.486780 -0.764104 12 1 0 -1.072987 0.069717 0.000447 13 1 0 -1.764250 0.065145 -1.681783 14 6 0 -1.600039 -1.868520 -0.763620 15 1 0 -1.072498 -2.424107 0.001547 16 1 0 -1.763287 -2.421245 -1.680919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379755 0.000000 3 C 2.425523 1.410933 0.000000 4 C 2.820489 2.425564 1.379767 0.000000 5 H 1.085546 2.158485 2.755830 2.654584 0.000000 6 H 1.081915 2.147107 3.407329 3.894039 1.811311 7 H 2.144945 1.089686 2.153608 3.390977 3.095517 8 H 3.390944 2.153603 1.089685 2.144940 3.830207 9 H 3.894070 3.407344 2.147064 1.081931 3.688312 10 H 2.654715 2.755993 2.158567 1.085541 2.080760 11 C 2.114707 2.716724 3.054503 2.892948 2.333025 12 H 2.369123 3.383786 3.869071 3.556544 2.275657 13 H 2.377568 2.755395 3.331499 3.558515 2.986122 14 C 2.892894 3.054692 2.716884 2.114624 2.883792 15 H 3.555927 3.868984 3.384006 2.369234 3.219125 16 H 3.558932 3.332187 2.755702 2.377083 3.753402 6 7 8 9 10 6 H 0.000000 7 H 2.483443 0.000000 8 H 4.277916 2.445617 0.000000 9 H 4.961233 4.277901 2.483336 0.000000 10 H 3.688390 3.830369 3.095560 1.811285 0.000000 11 C 2.568557 3.437172 3.897871 3.667903 2.884100 12 H 2.567814 4.133628 4.815390 4.355639 3.220144 13 H 2.536521 3.141583 3.993512 4.331940 3.753476 14 C 3.667743 3.898142 3.437490 2.568675 2.332625 15 H 4.354809 4.815426 4.134192 2.568542 2.274945 16 H 4.332420 3.994463 3.142103 2.535844 2.985385 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083322 1.818726 0.000000 14 C 1.381740 2.149033 2.146870 0.000000 15 H 2.148997 2.493824 3.083585 1.082801 0.000000 16 H 2.146910 3.083569 2.486390 1.083325 1.818760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993484 3.8664639 2.4558037 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0492104120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860223480 A.U. after 15 cycles NFock= 14 Conv=0.91D-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=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05770 -0.95269 -0.92623 -0.80598 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61928 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46232 -0.46104 -0.44022 -0.42924 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09827 0.18497 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153922 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850799 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280323 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280334 0.000000 0.000000 15 H 0.000000 0.000000 0.862559 0.000000 16 H 0.000000 0.000000 0.000000 0.856138 Mulliken charges: 1 1 C -0.268406 2 C -0.153922 3 C -0.153922 4 C -0.268434 5 H 0.149201 6 H 0.134659 7 H 0.137508 8 H 0.137506 9 H 0.134657 10 H 0.149207 11 C -0.280323 12 H 0.137452 13 H 0.143847 14 C -0.280334 15 H 0.137441 16 H 0.143862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015454 2 C -0.016414 3 C -0.016416 4 C 0.015430 11 C 0.000977 14 C 0.000969 APT charges: 1 1 C -0.268406 2 C -0.153922 3 C -0.153922 4 C -0.268434 5 H 0.149201 6 H 0.134659 7 H 0.137508 8 H 0.137506 9 H 0.134657 10 H 0.149207 11 C -0.280323 12 H 0.137452 13 H 0.143847 14 C -0.280334 15 H 0.137441 16 H 0.143862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015454 2 C -0.016414 3 C -0.016416 4 C 0.015430 11 C 0.000977 14 C 0.000969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= 0.0001 Z= 0.1475 Tot= 0.5521 N-N= 1.440492104120D+02 E-N=-2.461479351080D+02 KE=-2.102725424490D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.480 -0.003 60.150 7.635 0.000 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070973 0.000012858 -0.000006432 2 6 -0.000035272 0.000110613 -0.000030947 3 6 -0.000035160 -0.000115782 -0.000016813 4 6 0.000052401 -0.000017213 -0.000002581 5 1 0.000003017 0.000005178 0.000005908 6 1 -0.000011859 0.000007273 0.000014379 7 1 -0.000004254 0.000000784 -0.000000847 8 1 -0.000002915 -0.000001013 -0.000002321 9 1 -0.000002629 -0.000001775 0.000012653 10 1 -0.000011504 0.000000413 0.000009779 11 6 -0.000016020 0.000048185 0.000017853 12 1 0.000003833 0.000001684 0.000003913 13 1 -0.000004463 0.000000301 -0.000004258 14 6 -0.000017374 -0.000052251 0.000009569 15 1 0.000008440 -0.000003798 -0.000002756 16 1 0.000002787 0.000004543 -0.000007100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115782 RMS 0.000030558 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 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370543 1.414984 0.518650 2 6 0 -1.232059 0.711137 -0.278475 3 6 0 -1.231796 -0.711478 -0.278618 4 6 0 -0.370048 -1.415225 0.518359 5 1 0 -0.024438 1.036259 1.475694 6 1 0 -0.244730 2.483691 0.408540 7 1 0 -1.814643 1.219958 -1.046471 8 1 0 -1.814251 -1.220353 -1.046676 9 1 0 -0.244081 -2.483908 0.408033 10 1 0 -0.023953 -1.036697 1.475480 11 6 0 1.498994 0.683851 -0.256479 12 1 0 2.000022 1.250323 0.518929 13 1 0 1.309000 1.245733 -1.163421 14 6 0 1.499403 -0.683284 -0.255989 15 1 0 2.000534 -1.248846 0.520024 16 1 0 1.309936 -1.245983 -1.162540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368582 0.000000 3 C 2.428834 1.422616 0.000000 4 C 2.830209 2.428873 1.368591 0.000000 5 H 1.085889 2.154335 2.754979 2.654376 0.000000 6 H 1.081707 2.142138 3.414029 3.902476 1.811741 7 H 2.138472 1.090010 2.158647 3.388177 3.098370 8 H 3.388146 2.158642 1.090009 2.138465 3.828587 9 H 3.902510 3.414046 2.142097 1.081721 3.685067 10 H 2.654503 2.755141 2.154417 1.085885 2.072956 11 C 2.151871 2.731277 3.066700 2.915444 2.333551 12 H 2.376277 3.372376 3.863858 3.566845 2.249369 13 H 2.383039 2.743337 3.327041 3.567672 2.964264 14 C 2.915388 3.066887 2.731438 2.151790 2.877090 15 H 3.566230 3.863779 3.372618 2.376414 3.199300 16 H 3.568074 3.327706 2.743614 2.382521 3.734898 6 7 8 9 10 6 H 0.000000 7 H 2.485700 0.000000 8 H 4.277966 2.440312 0.000000 9 H 4.967599 4.277952 2.485595 0.000000 10 H 3.685137 3.828747 3.098414 1.811717 0.000000 11 C 2.592729 3.448432 3.902306 3.676219 2.877383 12 H 2.563649 4.123478 4.806666 4.358070 3.200301 13 H 2.533313 3.125938 3.981194 4.334945 3.734976 14 C 3.676048 3.902575 3.448758 2.592857 2.333131 15 H 4.357232 4.806711 4.124069 2.564413 2.248655 16 H 4.335407 3.982127 3.126440 2.532612 2.963479 11 12 13 14 15 11 C 0.000000 12 H 1.083133 0.000000 13 H 1.083675 1.818745 0.000000 14 C 1.367135 2.142418 2.140278 0.000000 15 H 2.142386 2.499169 3.087900 1.083139 0.000000 16 H 2.140316 3.087896 2.491717 1.083680 1.818778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835706 3.8278123 2.4375688 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9280977018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= 5.826138 2.225965 0.971926 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111882891660 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-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 -0.010022175 0.003817999 0.003820126 2 6 0.000113492 0.002676369 0.000593388 3 6 0.000113082 -0.002681359 0.000606974 4 6 -0.010040420 -0.003827792 0.003820163 5 1 0.000500331 -0.000058958 -0.000614075 6 1 -0.000433761 0.000219156 0.000294563 7 1 0.000230254 -0.000162635 -0.000294365 8 1 0.000231131 0.000162635 -0.000295710 9 1 -0.000424971 -0.000214161 0.000292851 10 1 0.000486558 0.000064723 -0.000611172 11 6 0.010436907 -0.002362875 -0.004149000 12 1 -0.000452519 0.000022868 0.000062955 13 1 -0.000366601 0.000022181 0.000285595 14 6 0.010436012 0.002364058 -0.004152605 15 1 -0.000446639 -0.000024744 0.000056302 16 1 -0.000360681 -0.000017465 0.000284011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010436907 RMS 0.003358114 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 = 0.000023836 at pt 19 Maximum DWI gradient std dev = 0.034156507 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.26112 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387656 1.421082 0.524370 2 6 0 -1.231519 0.715853 -0.277117 3 6 0 -1.231264 -0.716204 -0.277257 4 6 0 -0.387185 -1.421329 0.524095 5 1 0 -0.014142 1.034285 1.467427 6 1 0 -0.254286 2.488531 0.414473 7 1 0 -1.810915 1.217406 -1.052485 8 1 0 -1.810486 -1.217799 -1.052729 9 1 0 -0.253479 -2.488714 0.413950 10 1 0 -0.013869 -1.034649 1.467274 11 6 0 1.516317 0.678843 -0.263335 12 1 0 1.993474 1.252416 0.521553 13 1 0 1.302257 1.247792 -1.160244 14 6 0 1.516731 -0.678270 -0.262867 15 1 0 1.994071 -1.250982 0.522538 16 1 0 1.303246 -1.247979 -1.159430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360821 0.000000 3 C 2.433571 1.432056 0.000000 4 C 2.842411 2.433596 1.360822 0.000000 5 H 1.085578 2.151008 2.754907 2.656892 0.000000 6 H 1.081348 2.139081 3.421009 3.913654 1.811412 7 H 2.133921 1.090161 2.162364 3.387555 3.100303 8 H 3.387533 2.162357 1.090162 2.133913 3.827521 9 H 3.913655 3.421020 2.139070 1.081350 3.684917 10 H 2.656953 2.754965 2.151011 1.085575 2.068934 11 C 2.190094 2.748120 3.081485 2.941783 2.337559 12 H 2.387098 3.365466 3.861671 3.580009 2.229974 13 H 2.392438 2.735488 3.325007 3.579863 2.946718 14 C 2.941718 3.081665 2.748294 2.190055 2.875818 15 H 3.579462 3.861647 3.365776 2.387342 3.185621 16 H 3.580254 3.325680 2.735828 2.392042 3.720835 6 7 8 9 10 6 H 0.000000 7 H 2.488135 0.000000 8 H 4.279173 2.435205 0.000000 9 H 4.977245 4.279177 2.488100 0.000000 10 H 3.684968 3.827573 3.100290 1.811411 0.000000 11 C 2.620960 3.461687 3.909988 3.691112 2.876201 12 H 2.567464 4.117305 4.801088 4.365368 3.186610 13 H 2.538108 3.115184 3.972388 4.342796 3.720964 14 C 3.691059 3.910282 3.461986 2.620960 2.337333 15 H 4.364716 4.801203 4.117915 2.568123 2.229607 16 H 4.343338 3.973356 3.115706 2.537388 2.946163 11 12 13 14 15 11 C 0.000000 12 H 1.082920 0.000000 13 H 1.083499 1.818308 0.000000 14 C 1.357113 2.137791 2.135649 0.000000 15 H 2.137772 2.503398 3.090992 1.082919 0.000000 16 H 2.135656 3.090970 2.495771 1.083499 1.818314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605854 3.7815461 2.4150817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7319594573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= -0.000356 0.000003 -0.000112 Rot= 1.000000 -0.000001 0.000044 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109551445893 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=8.38D-05 Max=6.74D-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=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015309426 0.005879080 0.005783009 2 6 0.000037727 0.003470972 0.000855034 3 6 0.000035761 -0.003474519 0.000850797 4 6 -0.015315093 -0.005885268 0.005784928 5 1 0.000633546 -0.000051631 -0.000723110 6 1 -0.000834481 0.000403096 0.000507557 7 1 0.000275911 -0.000218355 -0.000429001 8 1 0.000276927 0.000218598 -0.000430073 9 1 -0.000832604 -0.000402739 0.000507710 10 1 0.000632259 0.000053487 -0.000720666 11 6 0.016011158 -0.003379234 -0.006355156 12 1 -0.000434725 0.000088325 0.000080087 13 1 -0.000378663 0.000084346 0.000286098 14 6 0.016014365 0.003387380 -0.006360614 15 1 -0.000432234 -0.000089507 0.000078503 16 1 -0.000380426 -0.000084033 0.000284899 ------------------------------------------------------------------- Cartesian Forces: Max 0.016014365 RMS 0.005108690 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 = 0.000017191 at pt 45 Maximum DWI gradient std dev = 0.020846843 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.52226 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404615 1.427560 0.530601 2 6 0 -1.231499 0.719636 -0.276148 3 6 0 -1.231245 -0.719989 -0.276292 4 6 0 -0.404148 -1.427814 0.530328 5 1 0 -0.006287 1.033635 1.460154 6 1 0 -0.266578 2.494158 0.421569 7 1 0 -1.807909 1.214836 -1.058069 8 1 0 -1.807471 -1.215227 -1.058327 9 1 0 -0.265756 -2.494342 0.421049 10 1 0 -0.006025 -1.033985 1.460010 11 6 0 1.534035 0.675014 -0.270351 12 1 0 1.989633 1.254226 0.522917 13 1 0 1.298250 1.249576 -1.157986 14 6 0 1.534452 -0.674433 -0.269886 15 1 0 1.990255 -1.252797 0.523882 16 1 0 1.299217 -1.249759 -1.157174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354895 0.000000 3 C 2.438517 1.439625 0.000000 4 C 2.855375 2.438535 1.354895 0.000000 5 H 1.085316 2.148136 2.755171 2.661128 0.000000 6 H 1.081005 2.137010 3.427584 3.925891 1.810949 7 H 2.130343 1.090354 2.165009 3.387794 3.101633 8 H 3.387775 2.165003 1.090355 2.130336 3.826798 9 H 3.925888 3.427593 2.137002 1.081006 3.686961 10 H 2.661180 2.755217 2.148139 1.085317 2.067620 11 C 2.228501 2.765901 3.097232 2.969769 2.344323 12 H 2.400526 3.361545 3.861388 3.594939 2.216026 13 H 2.404736 2.730953 3.324894 3.594020 2.933105 14 C 2.969703 3.097411 2.766080 2.228474 2.878265 15 H 3.594407 3.861378 3.361878 2.400799 3.176563 16 H 3.594394 3.325545 2.731272 2.404334 3.710612 6 7 8 9 10 6 H 0.000000 7 H 2.490320 0.000000 8 H 4.280651 2.430062 0.000000 9 H 4.988499 4.280657 2.490296 0.000000 10 H 3.687010 3.826840 3.101624 1.810950 0.000000 11 C 2.651461 3.475702 3.919130 3.709730 2.878648 12 H 2.576469 4.113684 4.797554 4.375948 3.177531 13 H 2.548071 3.107960 3.966193 4.353894 3.710753 14 C 3.709688 3.919432 3.475995 2.651454 2.344118 15 H 4.375321 4.797690 4.114306 2.577129 2.215705 16 H 4.354430 3.967151 3.108452 2.547335 2.932554 11 12 13 14 15 11 C 0.000000 12 H 1.082742 0.000000 13 H 1.083334 1.817544 0.000000 14 C 1.349447 2.134351 2.132211 0.000000 15 H 2.134337 2.507023 3.093448 1.082741 0.000000 16 H 2.132217 3.093433 2.499336 1.083336 1.817551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352355 3.7319175 2.3909013 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4984784780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106589426412 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-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 -0.017281346 0.006996434 0.006924155 2 6 -0.000419455 0.003232759 0.000645781 3 6 -0.000420107 -0.003235774 0.000642254 4 6 -0.017285109 -0.007003141 0.006925333 5 1 0.000505707 0.000055476 -0.000664757 6 1 -0.001226736 0.000538772 0.000698807 7 1 0.000229042 -0.000234121 -0.000447418 8 1 0.000229754 0.000234300 -0.000448358 9 1 -0.001225598 -0.000539053 0.000699089 10 1 0.000504669 -0.000054337 -0.000664380 11 6 0.018577424 -0.002842133 -0.007350999 12 1 -0.000205788 0.000099258 -0.000001687 13 1 -0.000178714 0.000094427 0.000199841 14 6 0.018580282 0.002850630 -0.007354198 15 1 -0.000203600 -0.000099735 -0.000003334 16 1 -0.000180423 -0.000093763 0.000199872 ------------------------------------------------------------------- Cartesian Forces: Max 0.018580282 RMS 0.005836202 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 = 0.000010763 at pt 45 Maximum DWI gradient std dev = 0.011172618 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.78342 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421310 1.434297 0.537199 2 6 0 -1.231965 0.722631 -0.275531 3 6 0 -1.231711 -0.722988 -0.275678 4 6 0 -0.420847 -1.434558 0.536926 5 1 0 -0.001140 1.034509 1.454229 6 1 0 -0.282084 2.500605 0.430065 7 1 0 -1.805809 1.212349 -1.063069 8 1 0 -1.805364 -1.212738 -1.063336 9 1 0 -0.281252 -2.500794 0.429549 10 1 0 -0.000887 -1.034848 1.454087 11 6 0 1.552028 0.672280 -0.277452 12 1 0 1.988957 1.255759 0.522888 13 1 0 1.297288 1.251075 -1.156836 14 6 0 1.552447 -0.671691 -0.276990 15 1 0 1.989602 -1.254332 0.523835 16 1 0 1.298236 -1.251253 -1.156024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350614 0.000000 3 C 2.443644 1.445619 0.000000 4 C 2.868855 2.443658 1.350614 0.000000 5 H 1.085043 2.145755 2.756026 2.667187 0.000000 6 H 1.080683 2.135728 3.433863 3.939059 1.810325 7 H 2.127664 1.090567 2.166818 3.388837 3.102458 8 H 3.388821 2.166813 1.090568 2.127658 3.826679 9 H 3.939054 3.433870 2.135723 1.080684 3.691450 10 H 2.667230 2.756060 2.145757 1.085043 2.069357 11 C 2.266801 2.784448 3.113836 2.999035 2.354200 12 H 2.416914 3.360958 3.863399 3.611808 2.208356 13 H 2.420104 2.730031 3.327040 3.610186 2.924119 14 C 2.998967 3.114014 2.784630 2.266784 2.884765 15 H 3.611289 3.863401 3.361310 2.417212 3.172930 16 H 3.610543 3.327672 2.730330 2.419695 3.704930 6 7 8 9 10 6 H 0.000000 7 H 2.492146 0.000000 8 H 4.282470 2.425087 0.000000 9 H 5.001400 4.282478 2.492130 0.000000 10 H 3.691493 3.826710 3.102451 1.810326 0.000000 11 C 2.684645 3.490549 3.929756 3.732180 2.885145 12 H 2.591503 4.113076 4.796505 4.390246 3.173877 13 H 2.563980 3.104755 3.963025 4.368630 3.705081 14 C 3.732143 3.930064 3.490840 2.684635 2.354009 15 H 4.389636 4.796658 4.113710 2.592168 2.208074 16 H 4.369157 3.963972 3.105222 2.563235 2.923565 11 12 13 14 15 11 C 0.000000 12 H 1.082543 0.000000 13 H 1.083149 1.816562 0.000000 14 C 1.343971 2.131997 2.129851 0.000000 15 H 2.131987 2.510092 3.095322 1.082542 0.000000 16 H 2.129854 3.095311 2.502329 1.083151 1.816568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078937 3.6794135 2.3652496 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2282846260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103407452448 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-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=6.20D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017517106 0.007281592 0.007296531 2 6 -0.000807160 0.002655501 0.000423650 3 6 -0.000807385 -0.002657983 0.000420437 4 6 -0.017519593 -0.007288734 0.007296698 5 1 0.000294720 0.000180346 -0.000529181 6 1 -0.001538634 0.000615296 0.000828768 7 1 0.000154648 -0.000227506 -0.000407396 8 1 0.000155205 0.000227654 -0.000408138 9 1 -0.001537997 -0.000615855 0.000829051 10 1 0.000294248 -0.000179473 -0.000529057 11 6 0.019258610 -0.002086249 -0.007592667 12 1 0.000076699 0.000093670 -0.000104909 13 1 0.000077759 0.000087398 0.000088264 14 6 0.019261151 0.002095073 -0.007594440 15 1 0.000078670 -0.000093853 -0.000106143 16 1 0.000076166 -0.000086876 0.000088532 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261151 RMS 0.005979798 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 = 0.000006175 at pt 34 Maximum DWI gradient std dev = 0.007663890 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.04460 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437732 1.441070 0.543961 2 6 0 -1.232781 0.724992 -0.275134 3 6 0 -1.232527 -0.725351 -0.275283 4 6 0 -0.437270 -1.441338 0.543688 5 1 0 0.001488 1.036818 1.449706 6 1 0 -0.300586 2.507648 0.439715 7 1 0 -1.804535 1.209958 -1.067442 8 1 0 -1.804084 -1.210346 -1.067717 9 1 0 -0.299749 -2.507844 0.439201 10 1 0 0.001737 -1.037148 1.449565 11 6 0 1.570136 0.670336 -0.284570 12 1 0 1.991277 1.257057 0.521571 13 1 0 1.299199 1.252326 -1.156747 14 6 0 1.570557 -0.669739 -0.284109 15 1 0 1.991942 -1.255630 0.522505 16 1 0 1.300130 -1.252500 -1.155932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347512 0.000000 3 C 2.448723 1.450343 0.000000 4 C 2.882408 2.448733 1.347511 0.000000 5 H 1.084762 2.143765 2.757466 2.674814 0.000000 6 H 1.080400 2.134914 3.439770 3.952718 1.809606 7 H 2.125602 1.090801 2.167978 3.390358 3.102858 8 H 3.390344 2.167973 1.090801 2.125597 3.827173 9 H 3.952713 3.439775 2.134911 1.080400 3.698174 10 H 2.674850 2.757492 2.143765 1.084762 2.073966 11 C 2.304783 2.803466 3.130966 3.029002 2.366997 12 H 2.436071 3.363388 3.867535 3.630380 2.206626 13 H 2.438228 2.732443 3.331339 3.628033 2.919604 14 C 3.028933 3.131143 2.803649 2.304773 2.894896 15 H 3.629871 3.867548 3.363758 2.436392 3.174417 16 H 3.628377 3.331954 2.732724 2.437812 3.703618 6 7 8 9 10 6 H 0.000000 7 H 2.493467 0.000000 8 H 4.284429 2.420304 0.000000 9 H 5.015492 4.284438 2.493456 0.000000 10 H 3.698213 3.827196 3.102853 1.809606 0.000000 11 C 2.720277 3.506063 3.941528 3.757811 2.895272 12 H 2.612148 4.115260 4.797778 4.407955 3.175345 13 H 2.585311 3.105307 3.962706 4.386634 3.703776 14 C 3.757776 3.941841 3.506351 2.720267 2.366814 15 H 4.407358 4.797946 4.115904 2.612820 2.206374 16 H 4.387151 3.963644 3.105753 2.584560 2.919043 11 12 13 14 15 11 C 0.000000 12 H 1.082342 0.000000 13 H 1.082964 1.815418 0.000000 14 C 1.340075 2.130414 2.128254 0.000000 15 H 2.130407 2.512687 3.096711 1.082340 0.000000 16 H 2.128255 3.096703 2.504826 1.082966 1.815424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797516 3.6251231 2.3387224 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9314196291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= -0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100227371572 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016867837 0.007038306 0.007168495 2 6 -0.001063693 0.002058695 0.000276740 3 6 -0.001063696 -0.002060742 0.000274018 4 6 -0.016869408 -0.007045354 0.007168115 5 1 0.000088543 0.000288559 -0.000378544 6 1 -0.001750833 0.000638580 0.000896297 7 1 0.000082135 -0.000211354 -0.000345337 8 1 0.000082563 0.000211463 -0.000345913 9 1 -0.001750476 -0.000639304 0.000896535 10 1 0.000088331 -0.000287948 -0.000378562 11 6 0.018871344 -0.001444888 -0.007404406 12 1 0.000330124 0.000082087 -0.000196322 13 1 0.000309452 0.000074470 -0.000014466 14 6 0.018873491 0.001453492 -0.007405317 15 1 0.000331853 -0.000082047 -0.000197243 16 1 0.000308106 -0.000074015 -0.000014089 ------------------------------------------------------------------- Cartesian Forces: Max 0.018873491 RMS 0.005805925 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= -0.0001561303 Current lowest Hessian eigenvalue = 0.0000211238 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003511 at pt 34 Maximum DWI gradient std dev = 0.005496081 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.30582 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453890 1.447727 0.550751 2 6 0 -1.233856 0.726852 -0.274856 3 6 0 -1.233602 -0.727212 -0.275008 4 6 0 -0.453430 -1.448002 0.550477 5 1 0 0.001926 1.040393 1.446513 6 1 0 -0.321726 2.515053 0.450233 7 1 0 -1.803975 1.207660 -1.071211 8 1 0 -1.803520 -1.208046 -1.071492 9 1 0 -0.320886 -2.515258 0.449722 10 1 0 0.002173 -1.040718 1.446372 11 6 0 1.588267 0.668941 -0.291657 12 1 0 1.996269 1.258161 0.519141 13 1 0 1.303641 1.253367 -1.157608 14 6 0 1.588690 -0.668336 -0.291197 15 1 0 1.996953 -1.256732 0.520065 16 1 0 1.304558 -1.253536 -1.156789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345226 0.000000 3 C 2.453608 1.454064 0.000000 4 C 2.895729 2.453615 1.345225 0.000000 5 H 1.084472 2.142095 2.759455 2.683717 0.000000 6 H 1.080165 2.134338 3.445254 3.966510 1.808853 7 H 2.123940 1.091052 2.168639 3.392106 3.102933 8 H 3.392095 2.168635 1.091053 2.123937 3.828245 9 H 3.966504 3.445259 2.134336 1.080165 3.706812 10 H 2.683745 2.759473 2.142095 1.084473 2.081111 11 C 2.342342 2.822766 3.148406 3.059275 2.382371 12 H 2.457685 3.368446 3.873557 3.650387 2.210169 13 H 2.458695 2.737765 3.337556 3.647224 2.919121 14 C 3.059204 3.148583 2.822952 2.342338 2.908128 15 H 3.649887 3.873581 3.368830 2.458025 3.180443 16 H 3.647555 3.338157 2.738030 2.458271 3.706230 6 7 8 9 10 6 H 0.000000 7 H 2.494220 0.000000 8 H 4.286354 2.415706 0.000000 9 H 5.030312 4.286363 2.494213 0.000000 10 H 3.706846 3.828263 3.102928 1.808853 0.000000 11 C 2.758007 3.522105 3.954168 3.785979 2.908500 12 H 2.637732 4.119906 4.801113 4.428625 3.181355 13 H 2.611288 3.109153 3.964899 4.407395 3.706393 14 C 3.785944 3.954485 3.522390 2.758000 2.382194 15 H 4.428037 4.801296 4.120561 2.638411 2.209944 16 H 4.407901 3.965828 3.109581 2.610534 2.918551 11 12 13 14 15 11 C 0.000000 12 H 1.082146 0.000000 13 H 1.082790 1.814178 0.000000 14 C 1.337277 2.129356 2.127172 0.000000 15 H 2.129351 2.514892 3.097719 1.082144 0.000000 16 H 2.127173 3.097713 2.506904 1.082792 1.814183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516758 3.5698704 2.3117569 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6164459690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971668636439E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-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= 30 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 -0.015792655 0.006501809 0.006753127 2 6 -0.001210018 0.001550844 0.000205797 3 6 -0.001209904 -0.001552534 0.000203585 4 6 -0.015793593 -0.006508498 0.006752462 5 1 -0.000077227 0.000366468 -0.000243092 6 1 -0.001863973 0.000620659 0.000910013 7 1 0.000022995 -0.000192071 -0.000281132 8 1 0.000023322 0.000192143 -0.000281568 9 1 -0.001863780 -0.000621472 0.000910183 10 1 -0.000077301 -0.000366071 -0.000243167 11 6 0.017912073 -0.000982338 -0.006985229 12 1 0.000523657 0.000069529 -0.000262540 13 1 0.000484264 0.000060809 -0.000094998 14 6 0.017913819 0.000990455 -0.006985634 15 1 0.000525149 -0.000069332 -0.000263221 16 1 0.000483173 -0.000060402 -0.000094586 ------------------------------------------------------------------- Cartesian Forces: Max 0.017913819 RMS 0.005467693 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 = 0.000001978 at pt 34 Maximum DWI gradient std dev = 0.004121288 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56706 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469811 1.454172 0.557484 2 6 0 -1.235132 0.728321 -0.274626 3 6 0 -1.234878 -0.728683 -0.274780 4 6 0 -0.469351 -1.454453 0.557210 5 1 0 0.000537 1.045027 1.444506 6 1 0 -0.345061 2.522605 0.461337 7 1 0 -1.804010 1.205441 -1.074441 8 1 0 -1.803552 -1.205827 -1.074727 9 1 0 -0.344219 -2.522820 0.460828 10 1 0 0.000784 -1.045348 1.444364 11 6 0 1.606379 0.667921 -0.298690 12 1 0 2.003560 1.259106 0.515797 13 1 0 1.310210 1.254235 -1.159279 14 6 0 1.606804 -0.667308 -0.298230 15 1 0 2.004260 -1.257673 0.516713 16 1 0 1.311115 -1.254400 -1.158455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343497 0.000000 3 C 2.458220 1.457004 0.000000 4 C 2.908625 2.458226 1.343496 0.000000 5 H 1.084175 2.140700 2.761928 2.693602 0.000000 6 H 1.079980 2.133852 3.450292 3.980154 1.808120 7 H 2.122530 1.091316 2.168918 3.393911 3.102776 8 H 3.393902 2.168915 1.091316 2.122527 3.829833 9 H 3.980148 3.450295 2.133851 1.079980 3.716990 10 H 2.693625 2.761941 2.140700 1.084176 2.090375 11 C 2.379451 2.842255 3.166042 3.089611 2.399931 12 H 2.481401 3.375741 3.881211 3.671567 2.218204 13 H 2.481073 2.745535 3.345411 3.667446 2.922107 14 C 3.089539 3.166218 2.842441 2.379453 2.923920 15 H 3.671076 3.881244 3.376138 2.481757 3.190319 16 H 3.667766 3.345999 2.745786 2.480642 3.712194 6 7 8 9 10 6 H 0.000000 7 H 2.494407 0.000000 8 H 4.288111 2.411268 0.000000 9 H 5.045425 4.288120 2.494404 0.000000 10 H 3.717020 3.829845 3.102773 1.808119 0.000000 11 C 2.797429 3.538569 3.967467 3.816088 2.924288 12 H 2.667473 4.126660 4.806221 4.451747 3.191215 13 H 2.641038 3.115758 3.969202 4.430353 3.712362 14 C 3.816053 3.967788 3.538852 2.797425 2.399760 15 H 4.451166 4.806415 4.127324 2.668159 2.218002 16 H 4.430848 3.970124 3.116170 2.640283 2.921530 11 12 13 14 15 11 C 0.000000 12 H 1.081961 0.000000 13 H 1.082632 1.812908 0.000000 14 C 1.335229 2.128644 2.126428 0.000000 15 H 2.128639 2.516780 3.098441 1.081959 0.000000 16 H 2.126428 3.098437 2.508635 1.082634 1.812912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242448 3.5142300 2.2846484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2900232101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942880883980E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014532848 0.005831765 0.006197358 2 6 -0.001285794 0.001149461 0.000186071 3 6 -0.001285613 -0.001150858 0.000184340 4 6 -0.014533360 -0.005837974 0.006196566 5 1 -0.000196344 0.000412492 -0.000133747 6 1 -0.001890269 0.000574411 0.000882759 7 1 -0.000020397 -0.000172511 -0.000224014 8 1 -0.000020148 0.000172552 -0.000224339 9 1 -0.001890171 -0.000575249 0.000882860 10 1 -0.000196346 -0.000412267 -0.000133841 11 6 0.016672107 -0.000666719 -0.006453324 12 1 0.000654342 0.000057668 -0.000302465 13 1 0.000598298 0.000048307 -0.000151119 14 6 0.016673502 0.000674228 -0.006453428 15 1 0.000655616 -0.000057368 -0.000302966 16 1 0.000597426 -0.000047938 -0.000150712 ------------------------------------------------------------------- Cartesian Forces: Max 0.016673502 RMS 0.005052407 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 = 0.000001076 at pt 34 Maximum DWI gradient std dev = 0.003254001 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82831 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485525 1.460350 0.564117 2 6 0 -1.236589 0.729485 -0.274398 3 6 0 -1.236334 -0.729848 -0.274554 4 6 0 -0.485065 -1.460638 0.563841 5 1 0 -0.002350 1.050506 1.443522 6 1 0 -0.370130 2.530116 0.472774 7 1 0 -1.804528 1.203290 -1.077216 8 1 0 -1.804066 -1.203676 -1.077506 9 1 0 -0.369286 -2.530343 0.472266 10 1 0 -0.002103 -1.050825 1.443379 11 6 0 1.624466 0.667159 -0.305655 12 1 0 2.012795 1.259918 0.511723 13 1 0 1.318516 1.254959 -1.161619 14 6 0 1.624892 -0.666537 -0.305195 15 1 0 2.013512 -1.258481 0.512633 16 1 0 1.319410 -1.255120 -1.160791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342151 0.000000 3 C 2.462530 1.459333 0.000000 4 C 2.920988 2.462533 1.342150 0.000000 5 H 1.083875 2.139545 2.764808 2.704200 0.000000 6 H 1.079842 2.133376 3.454877 3.993447 1.807445 7 H 2.121279 1.091587 2.168902 3.395669 3.102468 8 H 3.395661 2.168899 1.091588 2.121277 3.831854 9 H 3.993442 3.454880 2.133376 1.079842 3.728332 10 H 2.704219 2.764818 2.139544 1.083875 2.101331 11 C 2.416136 2.861904 3.183830 3.119882 2.419319 12 H 2.506894 3.384943 3.890275 3.693704 2.230003 13 H 2.504977 2.755330 3.354639 3.688439 2.928011 14 C 3.119809 3.184006 2.862090 2.416141 2.941796 15 H 3.693220 3.890318 3.385353 2.507265 3.203384 16 H 3.688749 3.355216 2.755567 2.504541 3.720942 6 7 8 9 10 6 H 0.000000 7 H 2.494080 0.000000 8 H 4.289609 2.406966 0.000000 9 H 5.060459 4.289618 2.494079 0.000000 10 H 3.728358 3.831863 3.102466 1.807445 0.000000 11 C 2.838128 3.555382 3.981283 3.847626 2.942161 12 H 2.700602 4.135201 4.812835 4.476823 3.204267 13 H 2.673722 3.124611 3.975233 4.454971 3.721114 14 C 3.847589 3.981607 3.555662 2.838127 2.419153 15 H 4.476248 4.813041 4.135873 2.701294 2.229823 16 H 4.455456 3.976148 3.125009 2.672969 2.927427 11 12 13 14 15 11 C 0.000000 12 H 1.081790 0.000000 13 H 1.082493 1.811664 0.000000 14 C 1.333696 2.128157 2.125906 0.000000 15 H 2.128154 2.518399 3.098955 1.081788 0.000000 16 H 2.125905 3.098952 2.510079 1.082494 1.811667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978111 3.4585639 2.2575769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9569035218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= -0.000445 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916223146363E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013216712 0.005123876 0.005590100 2 6 -0.001322596 0.000843377 0.000194985 3 6 -0.001322381 -0.000844538 0.000193675 4 6 -0.013216949 -0.005129559 0.005589274 5 1 -0.000275185 0.000430495 -0.000050986 6 1 -0.001846548 0.000511193 0.000827359 7 1 -0.000049534 -0.000153734 -0.000177004 8 1 -0.000049343 0.000153752 -0.000177242 9 1 -0.001846507 -0.000512015 0.000827399 10 1 -0.000275149 -0.000430399 -0.000051079 11 6 0.015318489 -0.000454325 -0.005877275 12 1 0.000731099 0.000046901 -0.000320398 13 1 0.000660114 0.000037525 -0.000185619 14 6 0.015319604 0.000461182 -0.005877190 15 1 0.000732177 -0.000046541 -0.000320763 16 1 0.000659421 -0.000037191 -0.000185237 ------------------------------------------------------------------- Cartesian Forces: Max 0.015319604 RMS 0.004609431 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002728148 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.08959 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501060 1.466234 0.570629 2 6 0 -1.238225 0.730408 -0.274142 3 6 0 -1.237970 -0.730773 -0.274299 4 6 0 -0.500601 -1.466528 0.570353 5 1 0 -0.006484 1.056627 1.443411 6 1 0 -0.396478 2.537434 0.484332 7 1 0 -1.805430 1.201198 -1.079624 8 1 0 -1.804966 -1.201584 -1.079916 9 1 0 -0.395634 -2.537672 0.483824 10 1 0 -0.006236 -1.056945 1.443267 11 6 0 1.642543 0.666577 -0.312549 12 1 0 2.023683 1.260614 0.507077 13 1 0 1.328225 1.255563 -1.164503 14 6 0 1.642970 -0.665947 -0.312089 15 1 0 2.024414 -1.259170 0.507982 16 1 0 1.329109 -1.255720 -1.163669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341077 0.000000 3 C 2.466531 1.461181 0.000000 4 C 2.932761 2.466533 1.341076 0.000000 5 H 1.083574 2.138596 2.768011 2.715270 0.000000 6 H 1.079748 2.132877 3.459018 4.006239 1.806853 7 H 2.120131 1.091864 2.168656 3.397317 3.102066 8 H 3.397310 2.168654 1.091864 2.120130 3.834219 9 H 4.006234 3.459020 2.132877 1.079748 3.740485 10 H 2.715286 2.768017 2.138595 1.083575 2.113571 11 C 2.452446 2.881730 3.201781 3.150035 2.440251 12 H 2.533899 3.395800 3.900582 3.716627 2.244974 13 H 2.530089 2.766802 3.365018 3.710001 2.936365 14 C 3.149960 3.201957 2.881917 2.452454 2.961375 15 H 3.716150 3.900634 3.396220 2.534282 3.219082 16 H 3.710302 3.365586 2.767028 2.529647 3.731973 6 7 8 9 10 6 H 0.000000 7 H 2.493317 0.000000 8 H 4.290800 2.402782 0.000000 9 H 5.075106 4.290809 2.493317 0.000000 10 H 3.740508 3.834225 3.102064 1.806852 0.000000 11 C 2.879710 3.572497 3.995521 3.880153 2.961737 12 H 2.736415 4.145268 4.820737 4.503400 3.219953 13 H 2.708588 3.135275 3.982663 4.480770 3.732149 14 C 3.880114 3.995848 3.572775 2.879712 2.440089 15 H 4.502830 4.820954 4.145947 2.737112 2.244814 16 H 4.481247 3.983572 3.135661 2.707836 2.935775 11 12 13 14 15 11 C 0.000000 12 H 1.081635 0.000000 13 H 1.082370 1.810488 0.000000 14 C 1.332524 2.127818 2.125529 0.000000 15 H 2.127815 2.519784 3.099317 1.081633 0.000000 16 H 2.125528 3.099316 2.511283 1.082372 1.810491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725783 3.4030806 2.2306421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6203187498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891827916387E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=3.97D-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=2.36D-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 -0.011912740 0.004430440 0.004980953 2 6 -0.001340575 0.000614824 0.000217213 3 6 -0.001340349 -0.000615800 0.000216250 4 6 -0.011912809 -0.004435591 0.004980145 5 1 -0.000323574 0.000426060 0.000009199 6 1 -0.001750189 0.000440006 0.000754647 7 1 -0.000067179 -0.000136021 -0.000140035 8 1 -0.000067031 0.000136023 -0.000140207 9 1 -0.001750180 -0.000440783 0.000754640 10 1 -0.000323519 -0.000426057 0.000009113 11 6 0.013945633 -0.000310843 -0.005296259 12 1 0.000766019 0.000037317 -0.000321928 13 1 0.000681793 0.000028549 -0.000202918 14 6 0.013946534 0.000317048 -0.005296051 15 1 0.000766923 -0.000036927 -0.000322191 16 1 0.000681243 -0.000028246 -0.000202570 ------------------------------------------------------------------- Cartesian Forces: Max 0.013946534 RMS 0.004166282 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442835 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35087 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516445 1.471805 0.577014 2 6 0 -1.240058 0.731142 -0.273834 3 6 0 -1.239803 -0.731508 -0.273993 4 6 0 -0.515986 -1.472106 0.576737 5 1 0 -0.011692 1.063198 1.444053 6 1 0 -0.423675 2.544435 0.495835 7 1 0 -1.806635 1.199161 -1.081746 8 1 0 -1.806169 -1.199546 -1.082041 9 1 0 -0.422832 -2.544685 0.495326 10 1 0 -0.011443 -1.063516 1.443907 11 6 0 1.660638 0.666124 -0.319375 12 1 0 2.035995 1.261204 0.501977 13 1 0 1.339070 1.256067 -1.167821 14 6 0 1.661066 -0.665486 -0.318915 15 1 0 2.036740 -1.259754 0.502878 16 1 0 1.339947 -1.256219 -1.166982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340201 0.000000 3 C 2.470232 1.462650 0.000000 4 C 2.943911 2.470233 1.340200 0.000000 5 H 1.083279 2.137822 2.771445 2.726594 0.000000 6 H 1.079690 2.132347 3.462730 4.018416 1.806353 7 H 2.119058 1.092141 2.168235 3.398824 3.101607 8 H 3.398819 2.168234 1.092141 2.119057 3.836836 9 H 4.018411 3.462732 2.132347 1.079690 3.753124 10 H 2.726607 2.771449 2.137821 1.083279 2.126714 11 C 2.488438 2.901781 3.219936 3.180052 2.462526 12 H 2.562213 3.408133 3.912018 3.740211 2.262684 13 H 2.556155 2.779686 3.376383 3.731975 2.946802 14 C 3.179977 3.220112 2.901967 2.488450 2.982369 15 H 3.739741 3.912077 3.408563 2.562607 3.236972 16 H 3.732268 3.376942 2.779902 2.555709 3.744880 6 7 8 9 10 6 H 0.000000 7 H 2.492208 0.000000 8 H 4.291663 2.398707 0.000000 9 H 5.089120 4.291672 2.492209 0.000000 10 H 3.753144 3.836840 3.101606 1.806352 0.000000 11 C 2.921811 3.589891 4.010128 3.913295 2.982730 12 H 2.774293 4.156661 4.829765 4.531077 3.237833 13 H 2.744980 3.147397 3.991230 4.507335 3.745060 14 C 3.913253 4.010457 3.590167 2.921816 2.462368 15 H 4.530512 4.829992 4.157348 2.774995 2.262543 16 H 4.507804 3.992133 3.147772 2.744230 2.946206 11 12 13 14 15 11 C 0.000000 12 H 1.081496 0.000000 13 H 1.082265 1.809408 0.000000 14 C 1.331610 2.127573 2.125250 0.000000 15 H 2.127571 2.520957 3.099569 1.081494 0.000000 16 H 2.125249 3.099569 2.512286 1.082267 1.809410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486636 3.3478851 2.2038930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2823992706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869717286956E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010657159 0.003777210 0.004396006 2 6 -0.001351073 0.000446566 0.000243327 3 6 -0.001350850 -0.000447399 0.000242635 4 6 -0.010657137 -0.003781843 0.004395248 5 1 -0.000350574 0.000404810 0.000051875 6 1 -0.001617064 0.000367551 0.000672966 7 1 -0.000076151 -0.000119346 -0.000111748 8 1 -0.000076036 0.000119338 -0.000111871 9 1 -0.001617073 -0.000368266 0.000672925 10 1 -0.000350512 -0.000404872 0.000051799 11 6 0.012606147 -0.000212922 -0.004732240 12 1 0.000770349 0.000028970 -0.000312196 13 1 0.000674786 0.000021275 -0.000207354 14 6 0.012606893 0.000218498 -0.004731947 15 1 0.000771101 -0.000028570 -0.000312382 16 1 0.000674353 -0.000021001 -0.000207042 ------------------------------------------------------------------- Cartesian Forces: Max 0.012606893 RMS 0.003738006 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326913 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61216 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336013 1.405272 0.509579 2 6 0 -1.235358 0.699454 -0.282987 3 6 0 -1.235096 -0.699796 -0.283128 4 6 0 -0.335517 -1.405497 0.509300 5 1 0 -0.051099 1.044057 1.493653 6 1 0 -0.234392 2.477333 0.401635 7 1 0 -1.825175 1.225259 -1.033109 8 1 0 -1.824770 -1.225663 -1.033318 9 1 0 -0.233728 -2.477535 0.401127 10 1 0 -0.050642 -1.044507 1.493462 11 6 0 1.466616 0.698448 -0.243500 12 1 0 2.020511 1.244970 0.510194 13 1 0 1.329008 1.240416 -1.171917 14 6 0 1.467027 -0.697897 -0.243022 15 1 0 2.020978 -1.243509 0.511299 16 1 0 1.329998 -1.240647 -1.171070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391100 0.000000 3 C 2.422405 1.399250 0.000000 4 C 2.810769 2.422447 1.391114 0.000000 5 H 1.086303 2.162792 2.756777 2.655213 0.000000 6 H 1.082262 2.152090 3.400655 3.885638 1.811182 7 H 2.151718 1.089513 2.148605 3.393963 3.092686 8 H 3.393928 2.148599 1.089512 2.151716 3.831855 9 H 3.885668 3.400666 2.152045 1.082279 3.691689 10 H 2.655350 2.756941 2.162875 1.086298 2.088564 11 C 2.077546 2.702263 3.042352 2.870710 2.332510 12 H 2.361970 3.395203 3.874333 3.546244 2.301983 13 H 2.372108 2.767455 3.336015 3.549364 3.008074 14 C 2.870658 3.042543 2.702421 2.077462 2.890527 15 H 3.545624 3.874238 3.395402 2.362057 3.239055 16 H 3.549797 3.336725 2.767791 2.371657 3.772008 6 7 8 9 10 6 H 0.000000 7 H 2.481283 0.000000 8 H 4.277916 2.450922 0.000000 9 H 4.954867 4.277899 2.481175 0.000000 10 H 3.691776 3.832019 3.092728 1.811155 0.000000 11 C 2.544417 3.425916 3.893486 3.659724 2.890849 12 H 2.571982 4.143848 4.824173 4.353221 3.240093 13 H 2.539733 3.157272 4.005879 4.328945 3.772076 14 C 3.659575 3.893759 3.426226 2.544525 2.332131 15 H 4.352399 4.824200 4.144385 2.572675 2.301273 16 H 4.329444 4.006850 3.157809 2.539081 3.007386 11 12 13 14 15 11 C 0.000000 12 H 1.083301 0.000000 13 H 1.083800 1.818706 0.000000 14 C 1.396345 2.156018 2.153823 0.000000 15 H 2.155977 2.488479 3.079273 1.083307 0.000000 16 H 2.153866 3.079245 2.481063 1.083802 1.818743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151398 3.9049161 2.4738149 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1665797969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= 0.004298 -0.000003 0.000397 Rot= 1.000000 0.000001 -0.000636 0.000001 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111545582448 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-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 0.015888520 -0.003653433 -0.003226661 2 6 -0.002171401 -0.005582272 -0.002642293 3 6 -0.002171872 0.005576835 -0.002627195 4 6 0.015870645 0.003656616 -0.003217471 5 1 -0.001145930 0.000428913 0.000483647 6 1 0.000244514 -0.000196722 -0.000158957 7 1 -0.000446761 0.000182066 0.000567740 8 1 -0.000445010 -0.000182664 0.000566144 9 1 0.000254267 0.000202642 -0.000160725 10 1 -0.001161496 -0.000423904 0.000488038 11 6 -0.014020065 0.008204145 0.005681127 12 1 0.000803594 -0.000322576 -0.000479479 13 1 0.000852505 -0.000320170 -0.000226671 14 6 -0.014019977 -0.008215256 0.005668658 15 1 0.000806665 0.000319654 -0.000485494 16 1 0.000861802 0.000326127 -0.000230407 ------------------------------------------------------------------- Cartesian Forces: Max 0.015888520 RMS 0.005079214 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 = 0.000022556 at pt 42 Maximum DWI gradient std dev = 0.030575320 at pt 31 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.26126 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318702 1.401279 0.505775 2 6 0 -1.237656 0.693347 -0.285803 3 6 0 -1.237399 -0.693693 -0.285937 4 6 0 -0.318220 -1.401495 0.505511 5 1 0 -0.065813 1.049139 1.502232 6 1 0 -0.231605 2.475144 0.399622 7 1 0 -1.831606 1.228061 -1.025778 8 1 0 -1.831176 -1.228470 -1.026005 9 1 0 -0.230839 -2.475316 0.399101 10 1 0 -0.065506 -1.049555 1.502086 11 6 0 1.451197 0.707126 -0.237221 12 1 0 2.032413 1.241646 0.504805 13 1 0 1.340351 1.237103 -1.176360 14 6 0 1.451610 -0.706584 -0.236758 15 1 0 2.032899 -1.240217 0.505856 16 1 0 1.341423 -1.237280 -1.175570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404365 0.000000 3 C 2.420686 1.387040 0.000000 4 C 2.802774 2.420724 1.404373 0.000000 5 H 1.086684 2.167228 2.758193 2.657587 0.000000 6 H 1.082609 2.157950 3.394576 3.879053 1.810173 7 H 2.159754 1.089155 2.143265 3.398492 3.088830 8 H 3.398457 2.143256 1.089155 2.159750 3.833536 9 H 3.879058 3.394584 2.157920 1.082613 3.696744 10 H 2.657693 2.758295 2.167256 1.086687 2.098694 11 C 2.041185 2.689327 3.032032 2.851100 2.333235 12 H 2.356529 3.408672 3.881041 3.537184 2.331195 13 H 2.368330 2.781165 3.341499 3.541433 3.031085 14 C 2.851044 3.032221 2.689490 2.041119 2.899866 15 H 3.536599 3.880969 3.408881 2.356644 3.261673 16 H 3.541882 3.342252 2.781592 2.367998 3.791919 6 7 8 9 10 6 H 0.000000 7 H 2.479311 0.000000 8 H 4.278762 2.456531 0.000000 9 H 4.950461 4.278754 2.479240 0.000000 10 H 3.696826 3.833633 3.088827 1.810168 0.000000 11 C 2.522554 3.416137 3.891361 3.655419 2.900260 12 H 2.580379 4.156141 4.834478 4.353079 3.262735 13 H 2.547059 3.175542 4.019980 4.328137 3.792006 14 C 3.655351 3.891646 3.416426 2.522571 2.332992 15 H 4.352375 4.834531 4.156659 2.580964 2.330693 16 H 4.328711 4.021001 3.176135 2.546435 3.030600 11 12 13 14 15 11 C 0.000000 12 H 1.083571 0.000000 13 H 1.084041 1.818044 0.000000 14 C 1.413711 2.163989 2.161747 0.000000 15 H 2.163951 2.481864 3.073530 1.083576 0.000000 16 H 2.161773 3.073467 2.474383 1.084042 1.818060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259420 3.9385823 2.4887766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2414236519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= 0.000200 0.000002 0.000169 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107283778937 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032949389 -0.007843347 -0.007443917 2 6 -0.004047570 -0.010442850 -0.005179868 3 6 -0.004051612 0.010437983 -0.005176698 4 6 0.032941412 0.007861411 -0.007423325 5 1 -0.002350877 0.000870283 0.001117726 6 1 0.000485846 -0.000405019 -0.000353383 7 1 -0.001046190 0.000453882 0.001255617 8 1 -0.001044603 -0.000454904 0.001254305 9 1 0.000491370 0.000406199 -0.000353658 10 1 -0.002359569 -0.000870329 0.001119135 11 6 -0.029510500 0.016278269 0.012107270 12 1 0.001764488 -0.000646964 -0.000961390 13 1 0.001757942 -0.000636604 -0.000541030 14 6 -0.029506082 -0.016293824 0.012087588 15 1 0.001762538 0.000644335 -0.000963646 16 1 0.001764019 0.000641480 -0.000544727 ------------------------------------------------------------------- Cartesian Forces: Max 0.032949389 RMS 0.010519965 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 = 0.000013479 at pt 17 Maximum DWI gradient std dev = 0.010496185 at pt 13 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.52251 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301322 1.397192 0.501742 2 6 0 -1.239760 0.687996 -0.288533 3 6 0 -1.239505 -0.688346 -0.288666 4 6 0 -0.300843 -1.397400 0.501487 5 1 0 -0.080289 1.054451 1.509751 6 1 0 -0.228598 2.472813 0.397421 7 1 0 -1.838556 1.231127 -1.017748 8 1 0 -1.838118 -1.231543 -1.017981 9 1 0 -0.227806 -2.472978 0.396900 10 1 0 -0.080023 -1.054868 1.509617 11 6 0 1.435599 0.715646 -0.230784 12 1 0 2.043828 1.237766 0.499148 13 1 0 1.351203 1.233258 -1.180154 14 6 0 1.436015 -0.715111 -0.230331 15 1 0 2.044298 -1.236351 0.500191 16 1 0 1.352308 -1.233410 -1.179387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417095 0.000000 3 C 2.419587 1.376342 0.000000 4 C 2.794592 2.419623 1.417104 0.000000 5 H 1.087387 2.170827 2.759606 2.660228 0.000000 6 H 1.083112 2.162996 3.389037 3.872286 1.808597 7 H 2.167836 1.088715 2.138878 3.403203 3.083986 8 H 3.403168 2.138869 1.088716 2.167834 3.834731 9 H 3.872288 3.389045 2.162972 1.083116 3.701750 10 H 2.660336 2.759694 2.170842 1.087389 2.109319 11 C 2.004494 2.676125 3.021709 2.831328 2.332845 12 H 2.350564 3.421204 3.887265 3.527264 2.359406 13 H 2.363575 2.793812 3.346502 3.532355 3.052331 14 C 2.831272 3.021899 2.676289 2.004433 2.908335 15 H 3.526683 3.887189 3.421399 2.350665 3.283421 16 H 3.532812 3.347274 2.794275 2.363290 3.810263 6 7 8 9 10 6 H 0.000000 7 H 2.477186 0.000000 8 H 4.279740 2.462670 0.000000 9 H 4.945791 4.279735 2.477126 0.000000 10 H 3.701836 3.834812 3.083968 1.808594 0.000000 11 C 2.500366 3.406630 3.889531 3.650784 2.908750 12 H 2.588360 4.168204 4.844448 4.352057 3.284503 13 H 2.553627 3.193891 4.034020 4.326263 3.810354 14 C 3.650736 3.889818 3.406911 2.500363 2.332643 15 H 4.351381 4.844496 4.168696 2.588895 2.358944 16 H 4.326856 4.035057 3.194507 2.553032 3.051916 11 12 13 14 15 11 C 0.000000 12 H 1.084137 0.000000 13 H 1.084596 1.816536 0.000000 14 C 1.430757 2.171476 2.169217 0.000000 15 H 2.171435 2.474118 3.066417 1.084141 0.000000 16 H 2.169241 3.066332 2.466669 1.084596 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): 4.4371600 3.9734092 2.5036537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3276131093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= 0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100359259829 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.19D-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=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 0.046300889 -0.011410425 -0.011368666 2 6 -0.004983979 -0.012404755 -0.006890872 3 6 -0.004987264 0.012399650 -0.006888658 4 6 0.046294197 0.011434419 -0.011344727 5 1 -0.003169221 0.001233670 0.001417997 6 1 0.000728799 -0.000570830 -0.000527702 7 1 -0.001589643 0.000715381 0.001899239 8 1 -0.001588059 -0.000716843 0.001898207 9 1 0.000733169 0.000572286 -0.000527614 10 1 -0.003176389 -0.001234503 0.001419975 11 6 -0.041973772 0.021944012 0.017473485 12 1 0.002375471 -0.000979223 -0.001339032 13 1 0.002313187 -0.000963420 -0.000663535 14 6 -0.041968778 -0.021964024 0.017449774 15 1 0.002371686 0.000976000 -0.001339913 16 1 0.002319706 0.000968604 -0.000667957 ------------------------------------------------------------------- Cartesian Forces: Max 0.046300889 RMS 0.014739453 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 = 0.000021077 at pt 28 Maximum DWI gradient std dev = 0.006494177 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78376 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283851 1.392826 0.497256 2 6 0 -1.241507 0.683652 -0.291060 3 6 0 -1.241252 -0.684003 -0.291192 4 6 0 -0.283374 -1.393025 0.497010 5 1 0 -0.094030 1.059864 1.516008 6 1 0 -0.225094 2.470257 0.394935 7 1 0 -1.845953 1.234524 -1.008962 8 1 0 -1.845509 -1.234947 -1.009199 9 1 0 -0.224286 -2.470416 0.394414 10 1 0 -0.093792 -1.060286 1.515882 11 6 0 1.419646 0.723712 -0.224097 12 1 0 2.054282 1.233348 0.493415 13 1 0 1.361103 1.228890 -1.183092 14 6 0 1.420064 -0.723185 -0.223653 15 1 0 2.054734 -1.231946 0.494456 16 1 0 1.362236 -1.229021 -1.182345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428802 0.000000 3 C 2.418984 1.367654 0.000000 4 C 2.785851 2.419020 1.428812 0.000000 5 H 1.088463 2.173415 2.761007 2.662869 0.000000 6 H 1.083872 2.166943 3.384184 3.865069 1.806430 7 H 2.175756 1.088209 2.135790 3.407875 3.078183 8 H 3.407840 2.135781 1.088209 2.175757 3.835427 9 H 3.865069 3.384192 2.166922 1.083877 3.706456 10 H 2.662983 2.761088 2.173423 1.088465 2.120150 11 C 1.967223 2.662297 3.011070 2.810845 2.330704 12 H 2.343568 3.432170 3.892606 3.516032 2.385589 13 H 2.357184 2.804743 3.350656 3.521574 3.071014 14 C 2.810790 3.011260 2.662461 1.967165 2.915161 15 H 3.515454 3.892525 3.432347 2.343652 3.303506 16 H 3.522036 3.351444 2.805235 2.356939 3.826331 6 7 8 9 10 6 H 0.000000 7 H 2.474903 0.000000 8 H 4.280873 2.469471 0.000000 9 H 4.940673 4.280870 2.474849 0.000000 10 H 3.706548 3.835499 3.078157 1.806428 0.000000 11 C 2.477658 3.397216 3.887669 3.645205 2.915591 12 H 2.595226 4.179590 4.853730 4.349659 3.304605 13 H 2.558746 3.211785 4.047603 4.322829 3.826423 14 C 3.645170 3.887956 3.397491 2.477641 2.330532 15 H 4.349003 4.853772 4.180058 2.595717 2.385151 16 H 4.323434 4.048653 3.212420 2.558180 3.070654 11 12 13 14 15 11 C 0.000000 12 H 1.085042 0.000000 13 H 1.085497 1.814165 0.000000 14 C 1.446897 2.178174 2.175913 0.000000 15 H 2.178131 2.465294 3.057942 1.085046 0.000000 16 H 2.175936 3.057835 2.457911 1.085497 1.814173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498217 4.0106708 2.5190044 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4351858288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= 0.000109 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915825282444E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-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=2.50D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.84D-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 0.054827593 -0.014228806 -0.014786960 2 6 -0.004807082 -0.011839596 -0.007532814 3 6 -0.004808802 0.011834488 -0.007530926 4 6 0.054821179 0.014256868 -0.014760425 5 1 -0.003500277 0.001455666 0.001366529 6 1 0.001000775 -0.000719388 -0.000697843 7 1 -0.001979356 0.000927141 0.002429631 8 1 -0.001977815 -0.000928975 0.002428810 9 1 0.001004380 0.000720867 -0.000697486 10 1 -0.003506566 -0.001456952 0.001368187 11 6 -0.050519605 0.024465706 0.021359341 12 1 0.002532617 -0.001272311 -0.001561796 13 1 0.002446746 -0.001251201 -0.000574902 14 6 -0.050514955 -0.024488931 0.021332113 15 1 0.002527765 0.001268541 -0.001562039 16 1 0.002453402 0.001256884 -0.000579420 ------------------------------------------------------------------- Cartesian Forces: Max 0.054827593 RMS 0.017441433 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 = 0.000018813 at pt 45 Maximum DWI gradient std dev = 0.004526687 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.04500 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266339 1.388174 0.492296 2 6 0 -1.242865 0.680234 -0.293364 3 6 0 -1.242611 -0.680586 -0.293495 4 6 0 -0.265864 -1.388364 0.492058 5 1 0 -0.106731 1.065265 1.520885 6 1 0 -0.220952 2.467460 0.392106 7 1 0 -1.853667 1.238220 -0.999431 8 1 0 -1.853218 -1.238650 -0.999670 9 1 0 -0.220132 -2.467613 0.391587 10 1 0 -0.106514 -1.065691 1.520765 11 6 0 1.403361 0.731251 -0.217163 12 1 0 2.063462 1.228443 0.487756 13 1 0 1.369773 1.224047 -1.185082 14 6 0 1.403779 -0.730732 -0.216728 15 1 0 2.063896 -1.227056 0.488796 16 1 0 1.370930 -1.224156 -1.184351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439460 0.000000 3 C 2.418748 1.360820 0.000000 4 C 2.776538 2.418784 1.439471 0.000000 5 H 1.089836 2.174983 2.762281 2.665352 0.000000 6 H 1.084875 2.169874 3.379945 3.857380 1.803702 7 H 2.183425 1.087639 2.133905 3.412419 3.071432 8 H 3.412382 2.133896 1.087639 2.183429 3.835550 9 H 3.857379 3.379952 2.169854 1.084880 3.710714 10 H 2.665474 2.762356 2.174986 1.089839 2.130956 11 C 1.929450 2.647814 3.000046 2.789637 2.326533 12 H 2.335275 3.441291 3.896776 3.503349 2.409091 13 H 2.348914 2.813676 3.353670 3.508959 3.086670 14 C 2.789582 3.000237 2.647978 1.929395 2.920024 15 H 3.502775 3.896690 3.441452 2.335339 3.321379 16 H 3.509425 3.354472 2.814194 2.348703 3.839692 6 7 8 9 10 6 H 0.000000 7 H 2.472482 0.000000 8 H 4.282123 2.476870 0.000000 9 H 4.935073 4.282121 2.472431 0.000000 10 H 3.710812 3.835615 3.071398 1.803701 0.000000 11 C 2.454388 3.387800 3.885631 3.638548 2.920466 12 H 2.600550 4.189955 4.862033 4.345674 3.322493 13 H 2.562031 3.228814 4.060409 4.317642 3.839783 14 C 3.638524 3.885917 3.388069 2.454361 2.326385 15 H 4.345034 4.862068 4.190399 2.601002 2.408667 16 H 4.318256 4.061468 3.229465 2.561492 3.086358 11 12 13 14 15 11 C 0.000000 12 H 1.086207 0.000000 13 H 1.086665 1.810969 0.000000 14 C 1.461983 2.183997 2.181748 0.000000 15 H 2.183953 2.455499 3.048209 1.086212 0.000000 16 H 2.181770 3.048079 2.448203 1.086666 1.810975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642777 4.0506671 2.5349801 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5677591502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= 0.000063 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817041689150E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=6.68D-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=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.86D-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 0.059532036 -0.016321274 -0.017628527 2 6 -0.003919498 -0.010023961 -0.007435343 3 6 -0.003919540 0.010019025 -0.007433747 4 6 0.059525317 0.016351561 -0.017600420 5 1 -0.003460950 0.001554399 0.001102733 6 1 0.001281677 -0.000843925 -0.000860804 7 1 -0.002223067 0.001084720 0.002846358 8 1 -0.002221556 -0.001086829 0.002845712 9 1 0.001284652 0.000845395 -0.000860217 10 1 -0.003466429 -0.001555805 0.001104021 11 6 -0.055843112 0.024710455 0.023981158 12 1 0.002361667 -0.001500264 -0.001640661 13 1 0.002272673 -0.001475955 -0.000363148 14 6 -0.055839256 -0.024735461 0.023951072 15 1 0.002356368 0.001495986 -0.001640607 16 1 0.002279018 0.001481932 -0.000367580 ------------------------------------------------------------------- Cartesian Forces: Max 0.059532036 RMS 0.018980985 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 = 0.000013992 at pt 45 Maximum DWI gradient std dev = 0.003301570 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30624 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248839 1.383266 0.486870 2 6 0 -1.243833 0.677606 -0.295444 3 6 0 -1.243579 -0.677959 -0.295575 4 6 0 -0.248366 -1.383446 0.486641 5 1 0 -0.118174 1.070563 1.524359 6 1 0 -0.216091 2.464429 0.388889 7 1 0 -1.861594 1.242172 -0.989157 8 1 0 -1.861140 -1.242610 -0.989399 9 1 0 -0.215262 -2.464577 0.388372 10 1 0 -0.117975 -1.070995 1.524244 11 6 0 1.386791 0.738232 -0.209998 12 1 0 2.071173 1.223125 0.482316 13 1 0 1.377026 1.218792 -1.186107 14 6 0 1.387211 -0.737720 -0.209571 15 1 0 2.071587 -1.221753 0.483356 16 1 0 1.378204 -1.218881 -1.185391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449133 0.000000 3 C 2.418755 1.355565 0.000000 4 C 2.766712 2.418790 1.449145 0.000000 5 H 1.091440 2.175594 2.763337 2.667578 0.000000 6 H 1.086087 2.171935 3.376215 3.849252 1.800484 7 H 2.190786 1.087015 2.133051 3.416776 3.063777 8 H 3.416739 2.133042 1.087016 2.190791 3.835059 9 H 3.849249 3.376222 2.171916 1.086092 3.714446 10 H 2.667708 2.763408 2.175592 1.091443 2.141558 11 C 1.891291 2.632710 2.988606 2.767772 2.320207 12 H 2.325536 3.448444 3.899592 3.489197 2.429479 13 H 2.338662 2.820473 3.355337 3.494514 3.099068 14 C 2.767719 2.988798 2.632873 1.891239 2.922770 15 H 3.488626 3.899501 3.448590 2.325584 3.336684 16 H 3.494981 3.356151 2.821013 2.338483 3.850124 6 7 8 9 10 6 H 0.000000 7 H 2.469940 0.000000 8 H 4.283456 2.484782 0.000000 9 H 4.929005 4.283455 2.469893 0.000000 10 H 3.714549 3.835119 3.063735 1.800483 0.000000 11 C 2.430567 3.378321 3.883330 3.630786 2.923220 12 H 2.604062 4.199078 4.869176 4.340018 3.337809 13 H 2.563249 3.244688 4.072212 4.310635 3.850214 14 C 3.630769 3.883615 3.378584 2.430533 2.320080 15 H 4.339394 4.869204 4.199498 2.604479 2.429065 16 H 4.311254 4.073277 3.245354 2.562738 3.098797 11 12 13 14 15 11 C 0.000000 12 H 1.087565 0.000000 13 H 1.088036 1.807067 0.000000 14 C 1.475951 2.188932 2.186701 0.000000 15 H 2.188887 2.444879 3.037397 1.087570 0.000000 16 H 2.186723 3.037243 2.437673 1.088036 1.807072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807056 4.0934942 2.5516458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7270367246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712598834851E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=2.01D-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=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 0.061480804 -0.017701861 -0.019840521 2 6 -0.002715004 -0.007924292 -0.006939081 3 6 -0.002713539 0.007919628 -0.006937720 4 6 0.061473442 0.017732954 -0.019811697 5 1 -0.003185692 0.001564595 0.000745237 6 1 0.001545902 -0.000935918 -0.001010379 7 1 -0.002350921 0.001191745 0.003166570 8 1 -0.002349439 -0.001194047 0.003166060 9 1 0.001548320 0.000937372 -0.001009581 10 1 -0.003190373 -0.001565904 0.000746181 11 6 -0.058688786 0.023600965 0.025592622 12 1 0.001999228 -0.001657587 -0.001606084 13 1 0.001916120 -0.001634378 -0.000105930 14 6 -0.058685799 -0.023626595 0.025560461 15 1 0.001993907 0.001652898 -0.001605953 16 1 0.001921829 0.001640426 -0.000110184 ------------------------------------------------------------------- Cartesian Forces: Max 0.061480804 RMS 0.019696411 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 = 0.000010181 at pt 45 Maximum DWI gradient std dev = 0.002474315 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56749 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231400 1.378147 0.481005 2 6 0 -1.244425 0.675612 -0.297315 3 6 0 -1.244170 -0.675967 -0.297446 4 6 0 -0.230929 -1.378319 0.480784 5 1 0 -0.128243 1.075709 1.526485 6 1 0 -0.210485 2.461195 0.385253 7 1 0 -1.869659 1.246342 -0.978129 8 1 0 -1.869200 -1.246788 -0.978372 9 1 0 -0.209649 -2.461339 0.384740 10 1 0 -0.128058 -1.076144 1.526372 11 6 0 1.369997 0.744656 -0.202624 12 1 0 2.077331 1.217472 0.477218 13 1 0 1.382776 1.213188 -1.186217 14 6 0 1.370417 -0.744151 -0.202206 15 1 0 2.077728 -1.216116 0.478259 16 1 0 1.383972 -1.213257 -1.185516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457930 0.000000 3 C 2.418899 1.351578 0.000000 4 C 2.756466 2.418934 1.457943 0.000000 5 H 1.093223 2.175359 2.764124 2.669510 0.000000 6 H 1.087474 2.173302 3.372887 3.840757 1.796872 7 H 2.197804 1.086351 2.133035 3.420922 3.055280 8 H 3.420885 2.133026 1.086351 2.197810 3.833957 9 H 3.840754 3.372894 2.173284 1.087479 3.717649 10 H 2.669647 2.764192 2.175352 1.093227 2.151853 11 C 1.852871 2.617047 2.976748 2.745365 2.311739 12 H 2.314318 3.453633 3.900972 3.473645 2.446552 13 H 2.326458 2.825124 3.355543 3.478339 3.108188 14 C 2.745313 2.976940 2.617209 1.852823 2.923396 15 H 3.473079 3.900878 3.453764 2.314350 3.349261 16 H 3.478807 3.356367 2.825682 2.326308 3.857604 6 7 8 9 10 6 H 0.000000 7 H 2.467294 0.000000 8 H 4.284851 2.493130 0.000000 9 H 4.922534 4.284850 2.467249 0.000000 10 H 3.717757 3.834011 3.055231 1.796871 0.000000 11 C 2.406248 3.368749 3.880725 3.621971 2.923852 12 H 2.605650 4.206852 4.875082 4.332722 3.350395 13 H 2.562328 3.259254 4.082895 4.301845 3.857694 14 C 3.621962 3.881007 3.369005 2.406210 2.311629 15 H 4.332112 4.875104 4.207250 2.606035 2.446145 16 H 4.302466 4.083963 3.259933 2.561843 3.107953 11 12 13 14 15 11 C 0.000000 12 H 1.089065 0.000000 13 H 1.089560 1.802621 0.000000 14 C 1.488807 2.193014 2.190800 0.000000 15 H 2.192969 2.433589 3.025716 1.089070 0.000000 16 H 2.190821 3.025538 2.426445 1.089561 1.802624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991418 4.1391076 2.5690007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9131786954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606290204533E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-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=2.81D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061364185 -0.018387333 -0.021390732 2 6 -0.001438889 -0.006011212 -0.006256645 3 6 -0.001436244 0.006006855 -0.006255459 4 6 0.061356012 0.018418139 -0.021361919 5 1 -0.002777427 0.001517238 0.000370473 6 1 0.001772498 -0.000990246 -0.001142067 7 1 -0.002390181 0.001253494 0.003405236 8 1 -0.002388727 -0.001255912 0.003404834 9 1 0.001774417 0.000991664 -0.001141087 10 1 -0.002781325 -0.001518314 0.000371135 11 6 -0.059547559 0.021730084 0.026358837 12 1 0.001546683 -0.001747607 -0.001488235 13 1 0.001472691 -0.001731606 0.000146184 14 6 -0.059545331 -0.021755432 0.026325469 15 1 0.001541624 0.001742646 -0.001488186 16 1 0.001477573 0.001737539 0.000142165 ------------------------------------------------------------------- Cartesian Forces: Max 0.061364185 RMS 0.019788195 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= -0.0038807054 Current lowest Hessian eigenvalue = 0.0003174945 Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007931 at pt 45 Maximum DWI gradient std dev = 0.001966299 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82874 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214062 1.372874 0.474734 2 6 0 -1.244662 0.674105 -0.298995 3 6 0 -1.244406 -0.674461 -0.299125 4 6 0 -0.213594 -1.373037 0.474521 5 1 0 -0.136906 1.080690 1.527364 6 1 0 -0.204138 2.457806 0.381167 7 1 0 -1.877824 1.250699 -0.966305 8 1 0 -1.877359 -1.251153 -0.966549 9 1 0 -0.203296 -2.457944 0.380657 10 1 0 -0.136733 -1.081129 1.527253 11 6 0 1.353033 0.750543 -0.195064 12 1 0 2.081943 1.211550 0.472560 13 1 0 1.387022 1.207280 -1.185501 14 6 0 1.353454 -0.750046 -0.194657 15 1 0 2.082323 -1.210211 0.473601 16 1 0 1.388233 -1.207329 -1.184813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465971 0.000000 3 C 2.419101 1.348566 0.000000 4 C 2.745912 2.419136 1.465985 0.000000 5 H 1.095150 2.174402 2.764629 2.671168 0.000000 6 H 1.089004 2.174144 3.369874 3.831993 1.792968 7 H 2.204455 1.085659 2.133679 3.424855 3.045994 8 H 3.424817 2.133671 1.085660 2.204462 3.832267 9 H 3.831989 3.369882 2.174127 1.089009 3.720387 10 H 2.671312 2.764694 2.174391 1.095154 2.161820 11 C 1.814308 2.600897 2.964483 2.722547 2.301233 12 H 2.301667 3.456942 3.900914 3.456817 2.460289 13 H 2.312417 2.827707 3.354254 3.460590 3.114164 14 C 2.722495 2.964675 2.601058 1.814265 2.922006 15 H 3.456257 3.900818 3.457059 2.301684 3.359110 16 H 3.461055 3.355086 2.828282 2.312294 3.862252 6 7 8 9 10 6 H 0.000000 7 H 2.464551 0.000000 8 H 4.286302 2.501851 0.000000 9 H 4.915751 4.286302 2.464508 0.000000 10 H 3.720500 3.832316 3.045937 1.792968 0.000000 11 C 2.381506 3.359078 3.877810 3.612203 2.922466 12 H 2.605316 4.213267 4.879755 4.323881 3.360249 13 H 2.559307 3.272484 4.092434 4.291367 3.862341 14 C 3.612198 3.878089 3.359327 2.381465 2.301140 15 H 4.323285 4.879771 4.213643 2.605673 2.459889 16 H 4.291987 4.093504 3.273171 2.558847 3.113961 11 12 13 14 15 11 C 0.000000 12 H 1.090669 0.000000 13 H 1.091204 1.797804 0.000000 14 C 1.500589 2.196299 2.194088 0.000000 15 H 2.196254 2.421761 3.013357 1.090674 0.000000 16 H 2.194107 3.013154 2.414609 1.091205 1.797806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195227 4.1873847 2.5869988 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1253604471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501065207976E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=2.38D-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=9.23D-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 0.059555084 -0.018389801 -0.022252725 2 6 -0.000225851 -0.004440673 -0.005500259 3 6 -0.000222373 0.004436633 -0.005499176 4 6 0.059546082 0.018419418 -0.022224592 5 1 -0.002308511 0.001436516 0.000024076 6 1 0.001945955 -0.001003787 -0.001252914 7 1 -0.002361367 0.001274946 0.003571084 8 1 -0.002359953 -0.001277421 0.003570760 9 1 0.001947422 0.001005160 -0.001251773 10 1 -0.002311661 -0.001437286 0.000024514 11 6 -0.058686274 0.019420264 0.026363663 12 1 0.001073318 -0.001776571 -0.001312621 13 1 0.001010053 -0.001775093 0.000363248 14 6 -0.058684633 -0.019444555 0.026329983 15 1 0.001068704 0.001771486 -0.001312752 16 1 0.001014004 0.001780762 0.000359483 ------------------------------------------------------------------- Cartesian Forces: Max 0.059555084 RMS 0.019353477 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 = 0.000006793 at pt 67 Maximum DWI gradient std dev = 0.001660017 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.08999 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196863 1.367510 0.468087 2 6 0 -1.244565 0.672962 -0.300506 3 6 0 -1.244308 -0.673319 -0.300636 4 6 0 -0.196398 -1.367664 0.467882 5 1 0 -0.144196 1.085542 1.527117 6 1 0 -0.197062 2.454316 0.376582 7 1 0 -1.886088 1.255227 -0.953599 8 1 0 -1.885619 -1.255690 -0.953845 9 1 0 -0.196216 -2.454449 0.376076 10 1 0 -0.144033 -1.085983 1.527008 11 6 0 1.335952 0.755915 -0.187339 12 1 0 2.085069 1.205402 0.468413 13 1 0 1.389822 1.201083 -1.184061 14 6 0 1.336374 -0.755425 -0.186941 15 1 0 2.085433 -1.204080 0.469453 16 1 0 1.391045 -1.201113 -1.183387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473368 0.000000 3 C 2.419310 1.346281 0.000000 4 C 2.735174 2.419345 1.473381 0.000000 5 H 1.097189 2.172842 2.764873 2.672625 0.000000 6 H 1.090651 2.174611 3.367113 3.823071 1.788873 7 H 2.210720 1.084950 2.134838 3.428589 3.035941 8 H 3.428551 2.134830 1.084950 2.210727 3.830025 9 H 3.823067 3.367121 2.174595 1.090656 3.722786 10 H 2.672775 2.764934 2.172827 1.097193 2.171524 11 C 1.775713 2.584330 2.951829 2.699445 2.288854 12 H 2.287683 3.458496 3.899459 3.438860 2.470798 13 H 2.296706 2.828352 3.351486 3.441434 3.117217 14 C 2.699394 2.952021 2.584490 1.775675 2.918773 15 H 3.438307 3.899361 3.458601 2.287688 3.366343 16 H 3.441895 3.352324 2.828940 2.296607 3.864270 6 7 8 9 10 6 H 0.000000 7 H 2.461708 0.000000 8 H 4.287820 2.510917 0.000000 9 H 4.908765 4.287821 2.461666 0.000000 10 H 3.722903 3.830069 3.035877 1.788873 0.000000 11 C 2.356418 3.349330 3.874611 3.601585 2.919234 12 H 2.603141 4.218375 4.883252 4.313617 3.367486 13 H 2.554291 3.284453 4.100883 4.279306 3.864359 14 C 3.601585 3.874887 3.349573 2.356375 2.288775 15 H 4.313035 4.883262 4.218731 2.603472 2.470403 16 H 4.279924 4.101952 3.285147 2.553854 3.117043 11 12 13 14 15 11 C 0.000000 12 H 1.092348 0.000000 13 H 1.092945 1.792779 0.000000 14 C 1.511340 2.198834 2.196594 0.000000 15 H 2.198790 2.409482 3.000465 1.092353 0.000000 16 H 2.196612 3.000238 2.402196 1.092946 1.792781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417303 4.2381779 2.6055682 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3622828536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= -0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399510100624E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 0.056215473 -0.017706258 -0.022392392 2 6 0.000849841 -0.003217767 -0.004723021 3 6 0.000853809 0.003214030 -0.004722000 4 6 0.056205775 0.017733918 -0.022365596 5 1 -0.001829095 0.001340685 -0.000267418 6 1 0.002054703 -0.000974286 -0.001340844 7 1 -0.002278923 0.001259472 0.003666863 8 1 -0.002277565 -0.001261947 0.003666598 9 1 0.002055768 0.000975600 -0.001339572 10 1 -0.001831548 -0.001341117 -0.000267146 11 6 -0.056210206 0.016826478 0.025631963 12 1 0.000625689 -0.001750752 -0.001099671 13 1 0.000575343 -0.001771502 0.000528441 14 6 -0.056209026 -0.016849044 0.025598894 15 1 0.000621629 0.001745696 -0.001100046 16 1 0.000578332 0.001776796 0.000524946 ------------------------------------------------------------------- Cartesian Forces: Max 0.056215473 RMS 0.018425339 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488546 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.35126 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179838 1.362122 0.461085 2 6 0 -1.244149 0.672085 -0.301868 3 6 0 -1.243891 -0.672444 -0.301997 4 6 0 -0.179376 -1.362269 0.460888 5 1 0 -0.150193 1.090345 1.525866 6 1 0 -0.189258 2.450789 0.371417 7 1 0 -1.894502 1.259931 -0.939857 8 1 0 -1.894027 -1.260403 -0.940104 9 1 0 -0.188408 -2.450917 0.370916 10 1 0 -0.150038 -1.090787 1.525757 11 6 0 1.318800 0.760783 -0.179461 12 1 0 2.086802 1.199042 0.464832 13 1 0 1.391271 1.194575 -1.182003 14 6 0 1.319221 -0.760299 -0.179074 15 1 0 2.087152 -1.197739 0.465870 16 1 0 1.392504 -1.194587 -1.181342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480204 0.000000 3 C 2.419496 1.344529 0.000000 4 C 2.724391 2.419532 1.480217 0.000000 5 H 1.099318 2.170781 2.764902 2.674013 0.000000 6 H 1.092393 2.174832 3.364568 3.814120 1.784680 7 H 2.216563 1.084229 2.136407 3.432153 3.025089 8 H 3.432115 2.136398 1.084229 2.216570 3.827268 9 H 3.814115 3.364576 2.174816 1.092398 3.725039 10 H 2.674169 2.764961 2.170763 1.099322 2.181133 11 C 1.737189 2.567403 2.938798 2.676178 2.274795 12 H 2.272502 3.458431 3.896665 3.419926 2.478256 13 H 2.279517 2.827202 3.347275 3.421034 3.117616 14 C 2.676127 2.938991 2.567561 1.737157 2.913912 15 H 3.419380 3.896566 3.458525 2.272497 3.371147 16 H 3.421489 3.348116 2.827801 2.279439 3.863910 6 7 8 9 10 6 H 0.000000 7 H 2.458748 0.000000 8 H 4.289437 2.520334 0.000000 9 H 4.901706 4.289438 2.458706 0.000000 10 H 3.725158 3.827308 3.025019 1.784681 0.000000 11 C 2.331056 3.339559 3.871179 3.590210 2.914373 12 H 2.599239 4.222279 4.885664 4.302046 3.372289 13 H 2.547402 3.295332 4.108359 4.265743 3.863998 14 C 3.590213 3.871451 3.339796 2.331014 2.274730 15 H 4.301478 4.885670 4.222615 2.599547 2.477866 16 H 4.266356 4.109426 3.296030 2.546989 3.117467 11 12 13 14 15 11 C 0.000000 12 H 1.094081 0.000000 13 H 1.094768 1.787694 0.000000 14 C 1.521082 2.200639 2.198315 0.000000 15 H 2.200597 2.396781 2.987123 1.094086 0.000000 16 H 2.198333 2.986871 2.389162 1.094768 1.787695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656221 4.2913472 2.6246207 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6224933295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 IRC.chk" B after Tr= -0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304143297766E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051372089 -0.016313691 -0.021761710 2 6 0.001741219 -0.002289877 -0.003944964 3 6 0.001745354 0.002286411 -0.003943994 4 6 0.051362002 0.016338711 -0.021736940 5 1 -0.001374306 0.001243483 -0.000488800 6 1 0.002089217 -0.000899529 -0.001404107 7 1 -0.002152459 0.001208074 0.003689559 8 1 -0.002151177 -0.001210492 0.003689336 9 1 0.002089935 0.000900766 -0.001402739 10 1 -0.001376122 -0.001243576 -0.000488646 11 6 -0.052109824 0.014008530 0.024146724 12 1 0.000235627 -0.001674587 -0.000865180 13 1 0.000201651 -0.001724939 0.000632632 14 6 -0.052109080 -0.014028771 0.024115240 15 1 0.000232177 0.001669713 -0.000865832 16 1 0.000203698 0.001729775 0.000629420 ------------------------------------------------------------------- Cartesian Forces: Max 0.052109824 RMS 0.016997252 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001430971 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61252 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.08245 -2.61252 2 -0.07291 -2.35126 3 -0.06275 -2.08999 4 -0.05223 -1.82874 5 -0.04160 -1.56749 6 -0.03116 -1.30624 7 -0.02128 -1.04500 8 -0.01250 -0.78376 9 -0.00558 -0.52251 10 -0.00132 -0.26126 11 0.00000 0.00000 12 -0.00098 0.26112 13 -0.00331 0.52226 14 -0.00627 0.78342 15 -0.00945 1.04460 16 -0.01263 1.30582 17 -0.01569 1.56706 18 -0.01857 1.82831 19 -0.02124 2.08959 20 -0.02368 2.35087 21 -0.02589 2.61216 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179838 1.362122 0.461085 2 6 0 -1.244149 0.672085 -0.301868 3 6 0 -1.243891 -0.672444 -0.301997 4 6 0 -0.179376 -1.362269 0.460888 5 1 0 -0.150193 1.090345 1.525866 6 1 0 -0.189258 2.450789 0.371417 7 1 0 -1.894502 1.259931 -0.939857 8 1 0 -1.894027 -1.260403 -0.940104 9 1 0 -0.188408 -2.450917 0.370916 10 1 0 -0.150038 -1.090787 1.525757 11 6 0 1.318800 0.760783 -0.179461 12 1 0 2.086802 1.199042 0.464832 13 1 0 1.391271 1.194575 -1.182003 14 6 0 1.319221 -0.760299 -0.179074 15 1 0 2.087152 -1.197739 0.465870 16 1 0 1.392504 -1.194587 -1.181342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480204 0.000000 3 C 2.419496 1.344529 0.000000 4 C 2.724391 2.419532 1.480217 0.000000 5 H 1.099318 2.170781 2.764902 2.674013 0.000000 6 H 1.092393 2.174832 3.364568 3.814120 1.784680 7 H 2.216563 1.084229 2.136407 3.432153 3.025089 8 H 3.432115 2.136398 1.084229 2.216570 3.827268 9 H 3.814115 3.364576 2.174816 1.092398 3.725039 10 H 2.674169 2.764961 2.170763 1.099322 2.181133 11 C 1.737189 2.567403 2.938798 2.676178 2.274795 12 H 2.272502 3.458431 3.896665 3.419926 2.478256 13 H 2.279517 2.827202 3.347275 3.421034 3.117616 14 C 2.676127 2.938991 2.567561 1.737157 2.913912 15 H 3.419380 3.896566 3.458525 2.272497 3.371147 16 H 3.421489 3.348116 2.827801 2.279439 3.863910 6 7 8 9 10 6 H 0.000000 7 H 2.458748 0.000000 8 H 4.289437 2.520334 0.000000 9 H 4.901706 4.289438 2.458706 0.000000 10 H 3.725158 3.827308 3.025019 1.784681 0.000000 11 C 2.331056 3.339559 3.871179 3.590210 2.914373 12 H 2.599239 4.222279 4.885664 4.302046 3.372289 13 H 2.547402 3.295332 4.108359 4.265743 3.863998 14 C 3.590213 3.871451 3.339796 2.331014 2.274730 15 H 4.301478 4.885670 4.222615 2.599547 2.477866 16 H 4.266356 4.109426 3.296030 2.546989 3.117467 11 12 13 14 15 11 C 0.000000 12 H 1.094081 0.000000 13 H 1.094768 1.787694 0.000000 14 C 1.521082 2.200639 2.198315 0.000000 15 H 2.200597 2.396781 2.987123 1.094086 0.000000 16 H 2.198333 2.986871 2.389162 1.094768 1.787695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656221 4.2913472 2.6246207 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.06005 -0.93573 -0.91630 -0.80263 -0.74894 Alpha occ. eigenvalues -- -0.64410 -0.61436 -0.58447 -0.50029 -0.49147 Alpha occ. eigenvalues -- -0.48821 -0.48209 -0.46555 -0.43183 -0.41664 Alpha occ. eigenvalues -- -0.39094 -0.34497 Alpha virt. eigenvalues -- 0.04777 0.10247 0.13571 0.17070 0.17208 Alpha virt. eigenvalues -- 0.18458 0.20822 0.21383 0.21589 0.23024 Alpha virt. eigenvalues -- 0.23342 0.23418 0.23746 0.23848 0.23990 Alpha virt. eigenvalues -- 0.24166 0.24917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.255616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158912 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158917 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255612 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860163 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873373 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873373 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860168 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.242517 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876626 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.869985 0.000000 0.000000 0.000000 14 C 0.000000 4.242525 0.000000 0.000000 15 H 0.000000 0.000000 0.876626 0.000000 16 H 0.000000 0.000000 0.000000 0.869989 Mulliken charges: 1 1 C -0.255616 2 C -0.158912 3 C -0.158917 4 C -0.255612 5 H 0.139837 6 H 0.126627 7 H 0.137201 8 H 0.137200 9 H 0.126627 10 H 0.139832 11 C -0.242517 12 H 0.123374 13 H 0.130015 14 C -0.242525 15 H 0.123374 16 H 0.130011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010849 2 C -0.021711 3 C -0.021717 4 C 0.010848 11 C 0.010873 14 C 0.010859 APT charges: 1 1 C -0.255616 2 C -0.158912 3 C -0.158917 4 C -0.255612 5 H 0.139837 6 H 0.126627 7 H 0.137201 8 H 0.137200 9 H 0.126627 10 H 0.139832 11 C -0.242517 12 H 0.123374 13 H 0.130015 14 C -0.242525 15 H 0.123374 16 H 0.130011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010849 2 C -0.021711 3 C -0.021717 4 C 0.010848 11 C 0.010873 14 C 0.010859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6108 Y= 0.0000 Z= 0.0956 Tot= 0.6182 N-N= 1.456224933295D+02 E-N=-2.494836889220D+02 KE=-2.106333117374D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.345 -0.002 41.897 1.134 0.003 22.394 This type of calculation cannot be archived. MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 17:53:05 2017.